Glyceollin I



Compound IDCDAMM01452
Common nameGlyceollin I
IUPAC name17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol
Molecular formulaC20H18O5

Experimental data

Retention time11.14
Adduct[M+H]+
Actual mz339.127
Theoretical mz339.122
Error13.93
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.3331

Identifiers and class information

Inchi keyYIFYYPKWOQSCRI-UHFFFAOYNA-N
SmilesOC1=CC=C2C(OC3C4=CC=C5OC(C=CC5=C4OCC23O)(C)C)=C1
SuperclassPhenylpropanoids and polyketides
ClassIsoflavonoids

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)2
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)338.359
Computed dipole moment(dipole)2.085
Total solvent accessible surface area (SASA)575.386
Hydrophobic component of SASA (FOSA)208.517
Hydrophilic component of SASA (FISA)94.899
Pie component of the SASA (PISA)271.97
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1011.91
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)3.75
Free energy of solvation of dipole (dip^2/V)0.0042952
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0092169
Globularity descriptor (glob)0.847161
Predicted polarizability in cubic angstroms (QPpolrz)35.656
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.651
Predicted octanol/gas partition coefficient (QPlogPoct)16.635
Predicted water/gas partition coefficient (QPlogPw)9.781
Predicted octanol/water partition coefficient (QPlogPo/w)3.541
Predicted aqueous solubility (QPlogS)-4.95
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.491
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.302
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1247.3
Predicted brain/blood partition coefficient (QPlogBB)-0.439
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)628.176
Predicted skin permeability, log Kp (QPlogKp)-2.118
PM3 calculated ionization potential (IP(ev))9.012
PM3 calculated electron affinity (EA(eV))0.346
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)0.498
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)67.45
Number of nitrogen and oxygen atoms (#NandO)5
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
P11926ODC1Ornithine decarboxylaseT60366SEA
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P14679TYRTyrosinaseT97035SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
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
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR

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