beta-Allamcidin glucoside



Compound IDCDAMM02878
Common namebeta-Allamcidin glucoside
IUPAC namemethyl 4\'-(1-hydroxyethyl)-5\'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2\'-furan]-4-carboxylate
Molecular formulaC21H28O12

Experimental data

Retention time4.18
Adduct[M+H]+
Actual mz473.163
Theoretical mz473.165
Error5.66
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9516

Identifiers and class information

Inchi keyGBCAZNAWDUIISE-GNFAFKLKNA-N
SmilesO=C1OC2(C=CC3C(C(=O)OC)COC(OC4OC(CO)C(O)C(O)C4O)C32)C=C1C(O)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

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)10
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)472.445
Computed dipole moment(dipole)8.51
Total solvent accessible surface area (SASA)652.216
Hydrophobic component of SASA (FOSA)338.365
Hydrophilic component of SASA (FISA)227.892
Pie component of the SASA (PISA)85.959
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1263.04
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)17.6
Free energy of solvation of dipole (dip^2/V)0.0573397
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0539699
Globularity descriptor (glob)0.866399
Predicted polarizability in cubic angstroms (QPpolrz)38.793
Predicted hexadecane/gas partition coefficient (QPlogPC16)13.07
Predicted octanol/gas partition coefficient (QPlogPoct)29.096
Predicted water/gas partition coefficient (QPlogPw)24.412
Predicted octanol/water partition coefficient (QPlogPo/w)-1.318
Predicted aqueous solubility (QPlogS)-1.522
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.373
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.104
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)68.36
Predicted brain/blood partition coefficient (QPlogBB)-2.063
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)27.221
Predicted skin permeability, log Kp (QPlogKp)-4.457
PM3 calculated ionization potential (IP(ev))10.414
PM3 calculated electron affinity (EA(eV))0.555
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)-1.246
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)39.109
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)187.925
Number of nitrogen and oxygen atoms (#NandO)12
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P00533EGFREpidermal growth factor receptor erbB1T59328SwissTargetPrediction
P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction
P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction
P06239LCKTyrosine-protein kinase LCKT12499SwissTargetPrediction
P11940PABPC1Polyadenylate-binding protein 1T58679SwissTargetPrediction
P13866SLC5A1Sodium/glucose cotransporter 1T54771SwissTargetPrediction
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction
P34913EPHX2Epoxide hydrataseT35734SwissTargetPrediction
P15121AKR1B1Aldose reductaseT26623SwissTargetPrediction
P29275ADORA2BAdenosine A2b receptorT86679SwissTargetPrediction
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P22894MMP8Matrix metalloproteinase 8T08856SwissTargetPrediction
P03956MMP1Matrix metalloproteinase 1T52450SwissTargetPrediction
P41145OPRK1Kappa Opioid receptorT60693SwissTargetPrediction
O14757CHEK1Serine/threonine-protein kinase Chk1T62449SwissTargetPrediction
P00519ABL1Tyrosine-protein kinase ABLT63505SwissTargetPrediction
O14965AURKASerine/threonine-protein kinase Aurora-AT87675SwissTargetPrediction
P45452MMP13Matrix metalloproteinase 13T34296SwissTargetPrediction
P09237MMP7Matrix metalloproteinase 7T73475SwissTargetPrediction
P41143OPRD1Delta opioid receptorT58992SwissTargetPrediction
P24723PRKCHProtein kinase C etaT40149SwissTargetPrediction
P11387TOP1DNA topoisomerase IT09826SwissTargetPrediction
Q02156PRKCEProtein kinase C epsilonT00895SwissTargetPrediction
P30556AGTR1Type-1 angiotensin II receptorT74456SwissTargetPrediction
P12931SRCTyrosine-protein kinase SRCT85943SwissTargetPrediction
P40763STAT3Signal transducer and activator of transcription 3T29130SwissTargetPrediction
P00813ADAAdenosine deaminaseT03661SwissTargetPrediction
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
Q05655PRKCDProtein kinase C deltaT44861SwissTargetPrediction
P11362FGFR1Fibroblast growth factor receptor 1T47101SwissTargetPrediction
P55263ADKAdenosine kinaseT91661SwissTargetPrediction
O60502OGABifunctional protein NCOATT19567SwissTargetPrediction
P11142HSPA8Heat shock cognate 71 kDa proteinT12817SwissTargetPrediction
Q99808SLC29A1Equilibrative nucleoside transporter 1T13491SwissTargetPrediction
P52789HK2Hexokinase type IIT96685SwissTargetPrediction
P11021HSPA578 kDa glucose-regulated proteinT77594SwissTargetPrediction
O43868SLC28A2Sodium/nucleoside cotransporter 2T94627SwissTargetPrediction
P23415GLRA1Glycine receptor subunit alpha-1T50269SwissTargetPrediction
P48167GLRBGlycine receptorT55285SwissTargetPrediction
Q9NY91SLC5A4Low affinity sodium-glucose cotransporterT22583SwissTargetPrediction
P31639SLC5A2Sodium/glucose cotransporter 2T30085SwissTargetPrediction
P67775PPP2CASerine/threonine protein phosphatase 2A, catalytic subunit, alpha isoformT40491SwissTargetPrediction
P01112HRASTransforming protein p21/H-Ras-1T71081SwissTargetPrediction
P17936IGFBP3Insulin-like growth factor binding protein 3T33455SwissTargetPrediction
Q13976PRKG1cGMP-dependent protein kinase 1 betaT78543SwissTargetPrediction
Q04759PRKCQProtein kinase C thetaT23995SwissTargetPrediction
P20839IMPDH1Inosine-5'-monophosphate dehydrogenase 1T40111SwissTargetPrediction
P12268IMPDH2Inosine-5'-monophosphate dehydrogenase 2T89360SwissTargetPrediction
P08151GLI1Zinc finger protein GLI1T40890SwissTargetPrediction
Q06187BTKTyrosine-protein kinase BTKT97719SwissTargetPrediction
P80192MAP3K9Mitogen-activated protein kinase kinase kinase 9T19760SwissTargetPrediction
P17931LGALS3Galectin-3T72038SwissTargetPrediction and SEA
P04746AMY2APancreatic alpha-amylaseT86918SEA
P14679TYRTyrosinaseT97035SwissTargetPrediction and SEA
P29317EPHA2Ephrin type-A receptor 2T57278SwissTargetPrediction
P20916MAGMyelin-associated glycoprotein (by homology)T95286SwissTargetPrediction and SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T77365DI0319Orthostatic hypotension[ICD-11: BA21]P29274ADORA2A
T77365DI0331Parkinsonism[ICD-11: 8A00]P29274ADORA2A
T77365DI0359Radionuclide imaging[ICD-11: N.A.]P29274ADORA2A
T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
T12499DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P06239LCK
T58679DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11940PABPC1
T54771DI0120Diabetes mellitus[ICD-11: 5A10]P13866SLC5A1
T54771DI0175Heart failure[ICD-11: BD10-BD1Z]P13866SLC5A1
T54771DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P13866SLC5A1
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
T86679DI0180Herpes simplex infection[ICD-11: 1F00]P29275ADORA2B
T86679DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P29275ADORA2B
T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
T08856DI0366Rheumatoid arthritis[ICD-11: FA20]P22894MMP8
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T60693DI0304Non-specific cutaneous vascular symptom[ICD-11: ME64]P41145OPRK1
T60693DI0324Pain[ICD-11: MG30-MG3Z]P41145OPRK1
T60693DI0349Pruritus[ICD-11: EC90]P41145OPRK1
T62449DI0027Anal cancer[ICD-11: 2C00]O14757CHEK1
T62449DI0172Head and neck cancer[ICD-11: 2D42]O14757CHEK1
T62449DI0183Hodgkin lymphoma[ICD-11: 2B30]O14757CHEK1
T62449DI0238Lung cancer[ICD-11: 2C25]O14757CHEK1
T62449DI0241Lymphoma[ICD-11: 2A80-2A86]O14757CHEK1
T62449DI0321Ovarian cancer[ICD-11: 2C73]O14757CHEK1
T62449DI0326Pancreatic cancer[ICD-11: 2C10]O14757CHEK1
T62449DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14757CHEK1
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
T87675DI0009Acute diabete complication[ICD-11: 5A2Y]O14965AURKA
T87675DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14965AURKA
T34296DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P45452MMP13
T73475DI0238Lung cancer[ICD-11: 2C25]P09237MMP7
T58992DI0059Bowel habit change[ICD-11: ME05]P41143OPRD1
T58992DI0218Irritable bowel syndrome[ICD-11: DD91]P41143OPRD1
T58992DI0324Pain[ICD-11: MG30-MG3Z]P41143OPRD1
T40149DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P24723PRKCH
T09826DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P11387TOP1
T09826DI0095Colorectal cancer[ICD-11: 2B91]P11387TOP1
T09826DI0238Lung cancer[ICD-11: 2C25]P11387TOP1
T09826DI0321Ovarian cancer[ICD-11: 2C73]P11387TOP1
T09826DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11387TOP1
T00895DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]Q02156PRKCE
T00895DI0243Malaria[ICD-11: 1F40-1F45]Q02156PRKCE
T74456DI0137Essential hypertension[ICD-11: BA00]P30556AGTR1
T74456DI0190Hypertension[ICD-11: BA00-BA04]P30556AGTR1
T74456DI0373Secondary hypertension[ICD-11: BA04]P30556AGTR1
T74456DI0425Urinary system clinical symptom[ICD-11: MF8Y]P30556AGTR1
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
T29130DI0351Psoriasis[ICD-11: EA90]P40763STAT3
T03661DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P00813ADA
T03661DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00813ADA
T03661DI0249Mature B-cell leukaemia[ICD-11: 2A82]P00813ADA
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
T31621DI0005Acne vulgaris[ICD-11: ED80]P09038FGF2
T44861DI0287Myocardial infarction[ICD-11: BA41-BA43]Q05655PRKCD
T47101DI0095Colorectal cancer[ICD-11: 2B91]P11362FGFR1
T47101DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P11362FGFR1
T47101DI0235Liver cancer[ICD-11: 2C12]P11362FGFR1
T47101DI0403Thrombocytopenia[ICD-11: 3B64]P11362FGFR1
T91661DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P55263ADK
T19567DI0025Alzheimer disease[ICD-11: 8A20]O60502OGA
T19567DI0331Parkinsonism[ICD-11: 8A00]O60502OGA
T13491DI0030Angina pectoris[ICD-11: BA40]Q99808SLC29A1
T96685DI0133Epidermal dysplasias[ICD-11: EK90]P52789HK2
T77594DI0252Melanoma[ICD-11: 2C30]P11021HSPA5
T77594DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11021HSPA5
T50269DI0411Tonus and reflex abnormality[ICD-11: MB47]P23415GLRA1
T55285DI0411Tonus and reflex abnormality[ICD-11: MB47]P48167GLRB
T22583DI0009Acute diabete complication[ICD-11: 5A2Y]Q9NY91SLC5A4
T22583DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q9NY91SLC5A4
T30085DI0120Diabetes mellitus[ICD-11: 5A10]P31639SLC5A2
T30085DI0175Heart failure[ICD-11: BD10-BD1Z]P31639SLC5A2
T30085DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P31639SLC5A2
T40491DI0268Molluscum contagiosum[ICD-11: 1E76]P67775PPP2CA
T33455DI0115Dementia[ICD-11: 6D80-6D8Z]P17936IGFBP3
T23995DI0413Transplant rejection[ICD-11: NE84]Q04759PRKCQ
T40111DI0062Breast cancer[ICD-11: 2C60-2C6Y]P20839IMPDH1
T40111DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P20839IMPDH1
T40111DI0250Mature B-cell lymphoma[ICD-11: 2A85]P20839IMPDH1
T40111DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P20839IMPDH1
T40111DI0413Transplant rejection[ICD-11: NE84]P20839IMPDH1
T89360DI0413Transplant rejection[ICD-11: NE84]P12268IMPDH2
T97719DI0231Leukaemia[ICD-11: 2A60-2B33]Q06187BTK
T19760DI0037Asthma[ICD-11: CA23]P80192MAP3K9
T72038DI0190Hypertension[ICD-11: BA00-BA04]P17931LGALS3
T72038DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P17931LGALS3
T72038DI0252Melanoma[ICD-11: 2C30]P17931LGALS3
T72038DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]P17931LGALS3
T72038DI0351Psoriasis[ICD-11: EA90]P17931LGALS3
T86918DI0110Cystic fibrosis[ICD-11: CA25]P04746AMY2A
T86918DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P04746AMY2A
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T57278DI0060Brain cancer[ICD-11: 2A00]P29317EPHA2
T57278DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P29317EPHA2
T95286DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P20916MAG

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