Glabrin D



Compound IDCDAMM02164
Common nameGlabrin D
IUPAC name3-[21-[(4-hydroxyphenyl)methyl]-2,8,11,17,20,23,26-heptaoxo-24-propan-2-yl-1,7,10,16,19,22,25-heptazatetracyclo[25.3.0.03,7.012,16]triacontan-9-yl]propanoic acid
Molecular formulaC36H49N7O10

Experimental data

Retention time9.13
Adduct[M+K]+
Actual mz778.317
Theoretical mz778.317
Error0.18
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.6617

Identifiers and class information

Inchi keyHUBKEBDFQLHLMX-UHFFFAOYNA-N
SmilesO=C(O)CCC1NC(=O)C2N(C(=O)CNC(=O)C(NC(=O)C(NC(=O)C3N(C(=O)C4N(C1=O)CCC4)CCC3)C(C)C)CC5=CC=C(O)C=C5)CCC2
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)10
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)7
Number of rotatable bonds (#rotor)18
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)739.824
Computed dipole moment(dipole)12.127
Total solvent accessible surface area (SASA)979.405
Hydrophobic component of SASA (FOSA)513.884
Hydrophilic component of SASA (FISA)339.474
Pie component of the SASA (PISA)126.047
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2053.02
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)18.75
Free energy of solvation of dipole (dip^2/V)0.0716323
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0331588
Globularity descriptor (glob)0.797624
Predicted polarizability in cubic angstroms (QPpolrz)65.654
Predicted hexadecane/gas partition coefficient (QPlogPC16)20.843
Predicted octanol/gas partition coefficient (QPlogPoct)38.295
Predicted water/gas partition coefficient (QPlogPw)34.235
Predicted octanol/water partition coefficient (QPlogPo/w)-1.936
Predicted aqueous solubility (QPlogS)0.379
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.542
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)6.021
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.124
Predicted brain/blood partition coefficient (QPlogBB)-4.079
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.564
Predicted skin permeability, log Kp (QPlogKp)-5.604
PM3 calculated ionization potential (IP(ev))8.956
PM3 calculated electron affinity (EA(eV))-0.125
Number of likely metabolic reactions (#metab)10
Prediction of binding to human serum albumin (QPlogKhsa)-2.731
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)136.491
Van der Waals surface area (PSA)267.626
Number of nitrogen and oxygen atoms (#NandO)17
Number of violations of Lipinski’s rule of five (RuleOfFive)3
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
O15379HDAC3Histone deacetylase 3T05090SEA
P08514ITGA2BIntegrin alpha-IIb/beta-3T50688SEA
P56524HDAC4Histone deacetylase 4T63816SEA
Q92769HDAC2Histone deacetylase 2T51191SEA
P35372OPRM1Mu opioid receptorT47768SwissTargetPrediction and SEA
P62993GRB2Growth factor receptor-bound protein 2T30926SEA
P30559OXTROxytocin receptor (by homology)T84486SEA
P30518AVPR2Vasopressin V2 receptor (by homology)T66237SEA
Q9UBU3GHRLAppetite-regulating hormoneT06850SEA
Q92847GHSRGhrelin receptorT59604SEA
P41143OPRD1Delta opioid receptorT58992SwissTargetPrediction
Q01726MC1RMelanocortin receptor 1T35842SEA
Q13489BIRC3Baculoviral IAP repeat-containing protein 3T35173SEA
O43193MLNRMotilin receptorT62306SEA
P29466CASP1Caspase-1T98269SwissTargetPrediction
P06756ITGAVVitronectin receptor alphaT67103SEA
P21730C5AR1C5a anaphylatoxin chemotactic receptorT15439SEA
P31391SSTR4Somatostatin receptor 4T62974SEA
P30872SSTR1Somatostatin receptor 1T16633SEA
P25106ACKR3C-X-C chemokine receptor type 7T10491SEA
Q9UIQ6LNPEPCystinyl aminopeptidaseT97537SEA
P61073CXCR4C-X-C chemokine receptor type 4T96079SEA
O00255MEN1MeninT17485SEA
P62937PPIACyclophilin AT47081SEA
Q96DB2HDAC11Histone deacetylase 11T97903SEA
P47901AVPR1BVasopressin V1b receptorT59881SEA
Q969S8HDAC10Histone deacetylase 10T94324SEA
Q9Y6L6SLCO1B1Solute carrier organic anion transporter family member 1B1T46814SEA
P15169CPN1Carboxypeptidase N, catalytic subunitT34471SEA
Q9BY41HDAC8Histone deacetylase 8T28887SEA
P05106ITGB3Integrin beta-3T26457SEA
P08648ITGA5Integrin alpha-5T29879SEA
Q9UHJ5PRLRProlactin receptorT26226SEA
Q9NPD5SLCO1B3Liver organic anion transporter 2T02565SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T05090DI0241Lymphoma[ICD-11: 2A80-2A86]O15379HDAC3
T05090DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O15379HDAC3
T50688DI0007Acquired hypermelanosis[ICD-11: ED60]P08514ITGA2B
T50688DI0030Angina pectoris[ICD-11: BA40]P08514ITGA2B
T50688DI0287Myocardial infarction[ICD-11: BA41-BA43]P08514ITGA2B
T63816DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P56524HDAC4
T51191DI0241Lymphoma[ICD-11: 2A80-2A86]Q92769HDAC2
T51191DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q92769HDAC2
T47768DI0013Acute pain[ICD-11: MG31]P35372OPRM1
T47768DI0059Bowel habit change[ICD-11: ME05]P35372OPRM1
T47768DI0087Chronic pain[ICD-11: MG30]P35372OPRM1
T47768DI0101Corneal disease[ICD-11: 9A76-9A78]P35372OPRM1
T47768DI0105Cough[ICD-11: MD12]P35372OPRM1
T47768DI0117Depression[ICD-11: 6A70-6A7Z]P35372OPRM1
T47768DI0124Digestive system disease[ICD-11: DE2Z]P35372OPRM1
T47768DI0218Irritable bowel syndrome[ICD-11: DD91]P35372OPRM1
T47768DI0228Large intestine motility disorder[ICD-11: DB32]P35372OPRM1
T47768DI0317Opioid use disorder[ICD-11: 6C43]P35372OPRM1
T47768DI0324Pain[ICD-11: MG30-MG3Z]P35372OPRM1
T47768DI0349Pruritus[ICD-11: EC90]P35372OPRM1
T47768DI0374Sensation disturbance[ICD-11: MB40]P35372OPRM1
T30926DI0012Acute myeloid leukaemia[ICD-11: 2A60]P62993GRB2
T30926DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P62993GRB2
T30926DI0250Mature B-cell lymphoma[ICD-11: 2A85]P62993GRB2
T30926DI0284Myelodysplastic syndrome[ICD-11: 2A37]P62993GRB2
T30926DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P62993GRB2
T84486DI0009Acute diabete complication[ICD-11: 5A2Y]P30559OXTR
T84486DI0041Autism spectrum disorder[ICD-11: 6A02]P30559OXTR
T84486DI0340Postpartum haemorrhage[ICD-11: JA43]P30559OXTR
T66237DI0009Acute diabete complication[ICD-11: 5A2Y]P30518AVPR2
T66237DI0041Autism spectrum disorder[ICD-11: 6A02]P30518AVPR2
T66237DI0131Enuresis[ICD-11: 6C00]P30518AVPR2
T66237DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P30518AVPR2
T66237DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P30518AVPR2
T66237DI0338Polyuria[ICD-11: MF55]P30518AVPR2
T06850DI0120Diabetes mellitus[ICD-11: 5A10]Q9UBU3GHRL
T59604DI0087Chronic pain[ICD-11: MG30]Q92847GHSR
T59604DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]Q92847GHSR
T58992DI0059Bowel habit change[ICD-11: ME05]P41143OPRD1
T58992DI0218Irritable bowel syndrome[ICD-11: DD91]P41143OPRD1
T58992DI0324Pain[ICD-11: MG30-MG3Z]P41143OPRD1
T35842DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]Q01726MC1R
T35842DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]Q01726MC1R
T35173DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13489BIRC3
T62306DI0124Digestive system disease[ICD-11: DE2Z]O43193MLNR
T62306DI0159Gastroduodenal motor/secretory disorder[ICD-11: DA41]O43193MLNR
T62306DI0161Gastro-oesophageal reflux disease[ICD-11: DA22]O43193MLNR
T62306DI0218Irritable bowel syndrome[ICD-11: DD91]O43193MLNR
T62306DI0324Pain[ICD-11: MG30-MG3Z]O43193MLNR
T98269DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P29466CASP1
T98269DI0146Fibrosis[ICD-11: GA14-GC01]P29466CASP1
T98269DI0366Rheumatoid arthritis[ICD-11: FA20]P29466CASP1
T98269DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P29466CASP1
T67103DI0095Colorectal cancer[ICD-11: 2B91]P06756ITGAV
T67103DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06756ITGAV
T15439DI0431Vasculitis[ICD-11: 4A44]P21730C5AR1
T62974DI0087Chronic pain[ICD-11: MG30]P31391SSTR4
T62974DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P31391SSTR4
T16633DI0108Cushing syndrome[ICD-11: 5A70]P30872SSTR1
T16633DI0395Stomach cancer[ICD-11: 2B72]P30872SSTR1
T10491DI0037Asthma[ICD-11: CA23]P25106ACKR3
T10491DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P25106ACKR3
T96079DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P61073CXCR4
T96079DI0274Multiple myeloma[ICD-11: 2A83]P61073CXCR4
T17485DI0012Acute myeloid leukaemia[ICD-11: 2A60]O00255MEN1
T17485DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]O00255MEN1
T47081DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P62937PPIA
T59881DI0009Acute diabete complication[ICD-11: 5A2Y]P47901AVPR1B
T59881DI0041Autism spectrum disorder[ICD-11: 6A02]P47901AVPR1B
T59881DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P47901AVPR1B
T94324DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q969S8HDAC10
T28887DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9BY41HDAC8
T29879DI0365Retinopathy[ICD-11: 9B71]P08648ITGA5
T26226DI0143Fallopian tube cancer[ICD-11: 2C74]Q9UHJ5PRLR
T26226DI0321Ovarian cancer[ICD-11: 2C73]Q9UHJ5PRLR
T26226DI0334Peritoneal cancer[ICD-11: 2C51]Q9UHJ5PRLR
T26226DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UHJ5PRLR

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