Scutegalin D



Compound IDCDAMM02892
Common nameScutegalin D
IUPAC name[2-acetyloxy-5-[2-(2-hydroxyoxolan-3-yl)ethyl]-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2\'-oxirane]-10-yl] 2-methylbut-2-enoate
Molecular formulaC27H40O8

Experimental data

Retention time13.17
Adduct[M+H]+
Actual mz493.278
Theoretical mz493.279
Error1.78
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.4481

Identifiers and class information

Inchi keyRCMIEMHQDSMCOM-GIDUJCDVNA-N
SmilesO=C(OC1OC2CC3C(C)(CCC4CCOC4O)C(C)CC(OC(=O)C)C13C5(OC5)C2)C(=CC)C
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)7
Number of reactive functional groups (#rtvFG)5
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)492.608
Computed dipole moment(dipole)7.046
Total solvent accessible surface area (SASA)754.779
Hydrophobic component of SASA (FOSA)629.587
Hydrophilic component of SASA (FISA)112.817
Pie component of the SASA (PISA)12.375
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1482.68
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)11.1
Free energy of solvation of dipole (dip^2/V)0.0334838
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0147063
Globularity descriptor (glob)0.833125
Predicted polarizability in cubic angstroms (QPpolrz)48.806
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.996
Predicted octanol/gas partition coefficient (QPlogPoct)23.779
Predicted water/gas partition coefficient (QPlogPw)13.241
Predicted octanol/water partition coefficient (QPlogPo/w)3.149
Predicted aqueous solubility (QPlogS)-4.637
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.655
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.291
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)843.447
Predicted brain/blood partition coefficient (QPlogBB)-0.942
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)411.554
Predicted skin permeability, log Kp (QPlogKp)-2.883
PM3 calculated ionization potential (IP(ev))9.923
PM3 calculated electron affinity (EA(eV))-0.058
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)0.109
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)114.63
Number of nitrogen and oxygen atoms (#NandO)8
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P06241FYNTyrosine-protein kinase FYNT17980SwissTargetPrediction
P00533EGFREpidermal growth factor receptor erbB1T59328SwissTargetPrediction
P06239LCKTyrosine-protein kinase LCKT12499SwissTargetPrediction
P04054PLA2G1BPhospholipase A2 group 1BT31479SwissTargetPrediction
P13866SLC5A1Sodium/glucose cotransporter 1T54771SwissTargetPrediction
Q15118PDK1Pyruvate dehydrogenase kinase isoform 1T20891SwissTargetPrediction
P07949RETKinesin-1 heavy chain/ Tyrosine-protein kinase receptor RETT60631SwissTargetPrediction
P45983MAPK8c-Jun N-terminal kinase 1T40097SwissTargetPrediction
P53779MAPK10c-Jun N-terminal kinase 3T85421SwissTargetPrediction
O75469NR1I2Pregnane X receptorT82702SwissTargetPrediction
P42345MTORSerine/threonine-protein kinase mTORT75243SwissTargetPrediction
P00519ABL1Tyrosine-protein kinase ABLT63505SwissTargetPrediction
Q16539MAPK14MAP kinase p38 alphaT65864SwissTargetPrediction
O60674JAK2Tyrosine-protein kinase JAK2T08391SwissTargetPrediction
P06213INSRInsulin receptorT85435SwissTargetPrediction
P36888FLT3Tyrosine-protein kinase receptor FLT3T74312SwissTargetPrediction
P11802CDK4Cyclin-dependent kinase 4T85799SwissTargetPrediction
Q16850CYP51A1Cytochrome P450 51 (by homology)T32972SwissTargetPrediction
P11137MAP2Microtubule-associated protein 2T23276SwissTargetPrediction
O75460ERN1Serine/threonine-protein kinase/endoribonuclease IRE1T01003SwissTargetPrediction
O75116ROCK2Rho-associated protein kinase 2T06093SwissTargetPrediction
P23458JAK1Tyrosine-protein kinase JAK1T62460SwissTargetPrediction
O96017CHEK2Serine/threonine-protein kinase Chk2T28713SwissTargetPrediction
P32246CCR1C-C chemokine receptor type 1T16016SwissTargetPrediction
Q05397PTK2Focal adhesion kinase 1T15068SwissTargetPrediction
Q5S007LRRK2Leucine-rich repeat serine/threonine-protein kinase 2T08123SwissTargetPrediction
P53779MAPK10c-Jun N-terminal kinase 3T85421SwissTargetPrediction
P17948FLT1Vascular endothelial growth factor receptor 1T63966SwissTargetPrediction
P10721KITStem cell growth factor receptorT57700SwissTargetPrediction
P35916FLT4Vascular endothelial growth factor receptor 3T07303SwissTargetPrediction
P12931SRCTyrosine-protein kinase SRCT85943SwissTargetPrediction
Q13627DYRK1ADual-specificity tyrosine-phosphorylation regulated kinase 1AT92803SwissTargetPrediction
P52333JAK3Tyrosine-protein kinase JAK3T23172SwissTargetPrediction
P09619PDGFRBPlatelet-derived growth factor receptor betaT59102SwissTargetPrediction
P07333CSF1RMacrophage colony stimulating factor receptorT20333SwissTargetPrediction
P04629NTRK1Nerve growth factor receptor Trk-AT07173SwissTargetPrediction
P50613CDK7Cyclin-dependent kinase 7T58449SwissTargetPrediction
P56373P2RX3P2X purinoceptor 3T17140SwissTargetPrediction
Q08881ITKTyrosine-protein kinase ITK/TSKT77537SwissTargetPrediction
Q9UQM7CAMK2ACaM kinase II alphaT18299SwissTargetPrediction
Q96GD4AURKBSerine/threonine-protein kinase Aurora-BT46781SwissTargetPrediction
P24530EDNRBEndothelin receptor ET-BT92828SwissTargetPrediction
Q16584MAP3K11Mitogen-activated protein kinase kinase kinase 11T12126SwissTargetPrediction
P80192MAP3K9Mitogen-activated protein kinase kinase kinase 9T19760SwissTargetPrediction
O43614HCRTR2Orexin receptor 2T69485SwissTargetPrediction
O43613HCRTR1Orexin receptor 1T73482SwissTargetPrediction
P16234PDGFRAPlatelet-derived growth factor receptorT53524SwissTargetPrediction
P21452TACR2Neurokinin 2 receptorT52790SwissTargetPrediction
O15111CHUKInhibitor of NF-kappa-B kinase (IKK)T78429SwissTargetPrediction
P51812RPS6KA3Ribosomal protein S6 kinase alpha 3T03279SwissTargetPrediction
P00746CFDComplement factor DT66383SwissTargetPrediction
O00408PDE2APhosphodiesterase 2AT77400SwissTargetPrediction
P08631HCKTyrosine-protein kinase HCKT31406SwissTargetPrediction
P51451BLKTyrosine-protein kinase BLKT74307SwissTargetPrediction
P15735PHKG2Phosphorylase kinase gamma subunit 2T69208SwissTargetPrediction
Q9HCP0CSNK1G1Casein kinase I gamma 1T41702SwissTargetPrediction
Q15746MYLKMyosin light chain kinase, smooth muscleT97141SwissTargetPrediction
O43293DAPK3Death-associated protein kinase 3T81623SwissTargetPrediction
P78368CSNK1G2Casein kinase I gamma 2T82773SwissTargetPrediction
Q15418RPS6KA1Ribosomal protein S6 kinase alpha 1T83202SwissTargetPrediction
P22607FGFR3Fibroblast growth factor receptor 3T91331SwissTargetPrediction
P48729CSNK1A1Casein kinase I alphaT13075SwissTargetPrediction
P48730CSNK1DCasein kinase I deltaT87109SwissTargetPrediction
P36507MAP2K2Dual specificity mitogen-activated protein kinase kinase 2T89055SwissTargetPrediction
Q9UK32RPS6KA6Ribosomal protein S6 kinase alpha 6T95878SwissTargetPrediction
P51617IRAK1Interleukin-1 receptor-associated kinase 1T63846SwissTargetPrediction
Q13464ROCK1Rho-associated protein kinase 1T51282SwissTargetPrediction
Q15208STK38Serine/threonine-protein kinase 38T03581SwissTargetPrediction
O95747OXSR1Serine/threonine-protein kinase OSR1T08198SwissTargetPrediction
Q9UEW8STK39STE20/SPS1-related proline-alanine-rich protein kinaseT67837SwissTargetPrediction
Q16512PKN1Protein kinase N1T60003SwissTargetPrediction
Q16513PKN2Protein kinase N2T94197SwissTargetPrediction
Q9H1R3MYLK2myosin light chain kinase 2T98198SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T17980DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P06241FYN
T59328DI0030Angina pectoris[ICD-11: BA40]P00533EGFR
T59328DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00533EGFR
T59328DI0095Colorectal cancer[ICD-11: 2B91]P00533EGFR
T59328DI0121Diabetic foot ulcer[ICD-11: BD54]P00533EGFR
T59328DI0220Ischemia[ICD-11: 8B10-8B11]P00533EGFR
T59328DI0238Lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0303Non-small-cell lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0361Renal cell carcinoma[ICD-11: 2C90]P00533EGFR
T59328DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00533EGFR
T59328DI0420Unspecific body region injury[ICD-11: ND56]P00533EGFR
T12499DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P06239LCK
T31479DI0230Leishmaniasis[ICD-11: 1F54]P04054PLA2G1B
T31479DI0335Peroxisomal disease[ICD-11: 5C57]P04054PLA2G1B
T31479DI0367Rosacea[ICD-11: ED90]P04054PLA2G1B
T31479DI0398Synthesis disorder[ICD-11: 5C52-5C59]P04054PLA2G1B
T54771DI0120Diabetes mellitus[ICD-11: 5A10]P13866SLC5A1
T54771DI0175Heart failure[ICD-11: BD10-BD1Z]P13866SLC5A1
T54771DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P13866SLC5A1
T20891DI0241Lymphoma[ICD-11: 2A80-2A86]Q15118PDK1
T60631DI0095Colorectal cancer[ICD-11: 2B91]P07949RET
T60631DI0238Lung cancer[ICD-11: 2C25]P07949RET
T60631DI0250Mature B-cell lymphoma[ICD-11: 2A85]P07949RET
T60631DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P07949RET
T60631DI0403Thrombocytopenia[ICD-11: 3B64]P07949RET
T60631DI0407Thyroid cancer[ICD-11: 2D10]P07949RET
T40097DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P45983MAPK8
T85421DI0125Dissociative neurological symptom disorder[ICD-11: 6B60]P53779MAPK10
T75243DI0036Arteries/arterioles disorder[ICD-11: BD52]P42345MTOR
T75243DI0085Chronic myelomonocytic leukaemia[ICD-11: 2A40]P42345MTOR
T75243DI0274Multiple myeloma[ICD-11: 2A83]P42345MTOR
T75243DI0361Renal cell carcinoma[ICD-11: 2C90]P42345MTOR
T75243DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P42345MTOR
T75243DI0413Transplant rejection[ICD-11: NE84]P42345MTOR
T63505DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00519ABL1
T63505DI0220Ischemia[ICD-11: 8B10-8B11]P00519ABL1
T63505DI0250Mature B-cell lymphoma[ICD-11: 2A85]P00519ABL1
T63505DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P00519ABL1
T65864DI0102Coronary atherosclerosis[ICD-11: BA52]Q16539MAPK14
T65864DI0287Myocardial infarction[ICD-11: BA41-BA43]Q16539MAPK14
T65864DI0366Rheumatoid arthritis[ICD-11: FA20]Q16539MAPK14
T65864DI0437Vitamin deficiency[ICD-11: 5B55-5B5F]Q16539MAPK14
T08391DI0039Atopic eczema[ICD-11: EA80]O60674JAK2
T08391DI0286Myeloproliferative neoplasm[ICD-11: 2A20]O60674JAK2
T08391DI0366Rheumatoid arthritis[ICD-11: FA20]O60674JAK2
T08391DI0404Thrombocytosis[ICD-11: 3B63]O60674JAK2
T85435DI0009Acute diabete complication[ICD-11: 5A2Y]P06213INSR
T85435DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P06213INSR
T74312DI0012Acute myeloid leukaemia[ICD-11: 2A60]P36888FLT3
T74312DI0058Bone/articular cartilage neoplasm[ICD-11: 2F7B]P36888FLT3
T74312DI0095Colorectal cancer[ICD-11: 2B91]P36888FLT3
T74312DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P36888FLT3
T74312DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P36888FLT3
T74312DI0248Mastocytosis[ICD-11: 2A21]P36888FLT3
T74312DI0250Mature B-cell lymphoma[ICD-11: 2A85]P36888FLT3
T74312DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P36888FLT3
T85799DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11802CDK4
T85799DI0238Lung cancer[ICD-11: 2C25]P11802CDK4
T85799DI0351Psoriasis[ICD-11: EA90]P11802CDK4
T32972DI0209Infectious meningitis[ICD-11: 1D01]Q16850CYP51A1
T32972DI0289Nail/perionychium infection[ICD-11: EE12]Q16850CYP51A1
T32972DI0316Onchocerciasis[ICD-11: 1F6A]Q16850CYP51A1
T23276DI0036Arteries/arterioles disorder[ICD-11: BD52]P11137MAP2
T23276DI0252Melanoma[ICD-11: 2C30]P11137MAP2
T23276DI0326Pancreatic cancer[ICD-11: 2C10]P11137MAP2
T23276DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11137MAP2
T01003DI0062Breast cancer[ICD-11: 2C60-2C6Y]O75460ERN1
T06093DI0168Graft-versus-host disease[ICD-11: 4B24]O75116ROCK2
T62460DI0039Atopic eczema[ICD-11: EA80]P23458JAK1
T62460DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P23458JAK1
T62460DI0366Rheumatoid arthritis[ICD-11: FA20]P23458JAK1
T62460DI0404Thrombocytosis[ICD-11: 3B63]P23458JAK1
T28713DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O96017CHEK2
T16016DI0120Diabetes mellitus[ICD-11: 5A10]P32246CCR1
T16016DI0366Rheumatoid arthritis[ICD-11: FA20]P32246CCR1
T15068DI0262Metastatic tumour[ICD-11: 2D50-2E2Z]Q05397PTK2
T15068DI0321Ovarian cancer[ICD-11: 2C73]Q05397PTK2
T15068DI0326Pancreatic cancer[ICD-11: 2C10]Q05397PTK2
T15068DI0334Peritoneal cancer[ICD-11: 2C51]Q05397PTK2
T15068DI0356Pulmonary hypertension[ICD-11: BB01]Q05397PTK2
T15068DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q05397PTK2
T08123DI0331Parkinsonism[ICD-11: 8A00]Q5S007LRRK2
T85421DI0125Dissociative neurological symptom disorder[ICD-11: 6B60]P53779MAPK10
T63966DI0361Renal cell carcinoma[ICD-11: 2C90]P17948FLT1
T57700DI0058Bone/articular cartilage neoplasm[ICD-11: 2F7B]P10721KIT
T57700DI0095Colorectal cancer[ICD-11: 2B91]P10721KIT
T57700DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P10721KIT
T57700DI0250Mature B-cell lymphoma[ICD-11: 2A85]P10721KIT
T57700DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P10721KIT
T57700DI0361Renal cell carcinoma[ICD-11: 2C90]P10721KIT
T57700DI0403Thrombocytopenia[ICD-11: 3B64]P10721KIT
T07303DI0361Renal cell carcinoma[ICD-11: 2C90]P35916FLT4
T85943DI0062Breast cancer[ICD-11: 2C60-2C6Y]P12931SRC
T85943DI0220Ischemia[ICD-11: 8B10-8B11]P12931SRC
T85943DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P12931SRC
T85943DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P12931SRC
T92803DI0113Cytomegaloviral disease[ICD-11: 1D82]Q13627DYRK1A
T23172DI0023Alopecia[ICD-11: ED70]P52333JAK3
T23172DI0039Atopic eczema[ICD-11: EA80]P52333JAK3
T23172DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P52333JAK3
T23172DI0366Rheumatoid arthritis[ICD-11: FA20]P52333JAK3
T59102DI0009Acute diabete complication[ICD-11: 5A2Y]P09619PDGFRB
T59102DI0361Renal cell carcinoma[ICD-11: 2C90]P09619PDGFRB
T59102DI0403Thrombocytopenia[ICD-11: 3B64]P09619PDGFRB
T20333DI0058Bone/articular cartilage neoplasm[ICD-11: 2F7B]P07333CSF1R
T07173DI0303Non-small-cell lung cancer[ICD-11: 2C25]P04629NTRK1
T07173DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04629NTRK1
T58449DI0062Breast cancer[ICD-11: 2C60-2C6Y]P50613CDK7
T58449DI0238Lung cancer[ICD-11: 2C25]P50613CDK7
T58449DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P50613CDK7
T58449DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P50613CDK7
T17140DI0105Cough[ICD-11: MD12]P56373P2RX3
T18299DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UQM7CAMK2A
T46781DI0009Acute diabete complication[ICD-11: 5A2Y]Q96GD4AURKB
T46781DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q96GD4AURKB
T92828DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P24530EDNRB
T92828DI0356Pulmonary hypertension[ICD-11: BB01]P24530EDNRB
T19760DI0037Asthma[ICD-11: CA23]P80192MAP3K9
T69485DI0214Insomnia[ICD-11: 7A00-7A0Z]O43614HCRTR2
T73482DI0117Depression[ICD-11: 6A70-6A7Z]O43613HCRTR1
T73482DI0214Insomnia[ICD-11: 7A00-7A0Z]O43613HCRTR1
T73482DI0317Opioid use disorder[ICD-11: 6C43]O43613HCRTR1
T53524DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P16234PDGFRA
T53524DI0225Kaposi sarcoma[ICD-11: 2B57]P16234PDGFRA
T53524DI0403Thrombocytopenia[ICD-11: 3B64]P16234PDGFRA
T52790DI0218Irritable bowel syndrome[ICD-11: DD91]P21452TACR2
T78429DI0250Mature B-cell lymphoma[ICD-11: 2A85]O15111CHUK
T03279DI0249Mature B-cell leukaemia[ICD-11: 2A82]P51812RPS6KA3
T66383DI0170Haemolytic anemia[ICD-11: 3A20-3A2Z]P00746CFD
T66383DI0365Retinopathy[ICD-11: 9B71]P00746CFD
T77400DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]O00408PDE2A
T77400DI0207Indeterminate colitis[ICD-11: DD72]O00408PDE2A
T77400DI0218Irritable bowel syndrome[ICD-11: DD91]O00408PDE2A
T77400DI0270Mood disorder[ICD-11: 6A60-6E23]O00408PDE2A
T31406DI0207Indeterminate colitis[ICD-11: DD72]P08631HCK
T97141DI0127Duodenal ulcer[ICD-11: DA63]Q15746MYLK
T83202DI0249Mature B-cell leukaemia[ICD-11: 2A82]Q15418RPS6KA1
T91331DI0102Coronary atherosclerosis[ICD-11: BA52]P22607FGFR3
T91331DI0235Liver cancer[ICD-11: 2C12]P22607FGFR3
T91331DI0287Myocardial infarction[ICD-11: BA41-BA43]P22607FGFR3
T13075DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P48729CSNK1A1
T13075DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P48729CSNK1A1
T87109DI0249Mature B-cell leukaemia[ICD-11: 2A82]P48730CSNK1D
T87109DI0326Pancreatic cancer[ICD-11: 2C10]P48730CSNK1D
T89055DI0252Melanoma[ICD-11: 2C30]P36507MAP2K2
T89055DI0407Thyroid cancer[ICD-11: 2D10]P36507MAP2K2
T95878DI0249Mature B-cell leukaemia[ICD-11: 2A82]Q9UK32RPS6KA6
T51282DI0166Glaucoma[ICD-11: 9C61]Q13464ROCK1

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