IMPPAT Phytochemical information: 
Oxyresveratrol
Oxyresveratrol
Summary

SMILES: Oc1ccc(c(c1)O)/C=C/c1cc(O)cc(c1)O
InChI: InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+
InChIKey: PDHAOJSHSJQANO-OWOJBTEDSA-N
DeepSMILES: Occcccc6)O))/C=C/cccO)ccc6)O
Scaffold Graph/Node/Bond level: C(=Cc1ccccc1)c1ccccc1
Scaffold Graph/Node level: C1CCC(CCC2CCCCC2)CC1
Scaffold Graph level: C1CCC(CCC2CCCCC2)CC1
Functional groups: cO; c/C=C/c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Stilbenes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Stilbenoids
NP Classifier Class: Monomeric stilbenes
Synonymous chemical names:
oxyresveratol, Oxyresveratrol, oxyresveratrol
External chemical identifiers:
CID:CID_5281717; ChEMBL:CHEMBL43065; ChEBI:CHEBI:7870; ZINC:ZINC000000899161; FDASRS:6V071CP5CR; SureChEMBL:SCHEMBL501690; MolPort-001-741-218
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Oxyresveratrol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 244.25
Log P RDKit 2.68
Topological polar surface area (Å2) RDKit 80.92
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 14
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Oxyresveratrol
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.612118
Oxyresveratrol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.82
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
Oxyresveratrol
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001206ENSG00000042088TDP155775NPASS
TAR_EXP_000884ENSG00000087245MMP24313ChEMBL, NPASS
TAR_EXP_001298ENSG00000095303PTGS15742ChEMBL, NPASS
TAR_EXP_001344ENSG00000132341RAN5901NPASS
TAR_EXP_001306ENSG00000196396PTPN15770BindingDB, ChEMBL, NPASS
TAR_EXP_001317ENSG00000127947PTPN125782ChEMBL, NPASS
TAR_EXP_001343ENSG00000114200BCHE590BindingDB, ChEMBL, NPASS
TAR_EXP_001923ENSG00000066135KDM4A9682NPASS
TAR_EXP_001545ENSG00000130413STK3365975BindingDB
TAR_EXP_001549ENSG00000166311SMPD16609NPASS
TAR_EXP_000814ENSG00000108424KPNB13837NPASS
TAR_EXP_001551ENSG00000145335SNCA6622NPASS
TAR_EXP_001557ENSG00000012048BRCA1672NPASS
TAR_EXP_001621ENSG00000141510TP537157NPASS
TAR_EXP_001636ENSG00000118271TTR7276BindingDB, ChEMBL
TAR_EXP_001647ENSG00000077498TYR7299BindingDB, ChEMBL, NPASS
TAR_EXP_001728ENSG00000176208ATAD579915NPASS
TAR_EXP_001299ENSG00000073756PTGS25743BindingDB, NPASS
TAR_EXP_000747ENSG00000138413IDH13417NPASS
TAR_EXP_001840ENSG00000078269SYNJ28871ChEMBL, NPASS
TAR_EXP_000500ENSG00000275565ALOX5240BindingDB, ChEMBL, NPASS
TAR_EXP_000475ENSG00000120948TARDBP23435NPASS
TAR_EXP_000264ENSG00000138061CYP1B11545BindingDB, ChEMBL, NPASS
TAR_EXP_000263ENSG00000140505CYP1A21544BindingDB, NPASS
TAR_EXP_000262ENSG00000140465CYP1A11543BindingDB, ChEMBL, NPASS
TAR_EXP_000017ENSG00000169371SNUPN10073NPASS
TAR_EXP_001838ENSG00000159082SYNJ18867ChEMBL, NPASS
TAR_EXP_000564ENSG00000134242PTPN2226191ChEMBL, NPASS