IMPPAT Phytochemical information: 
Excelsaoctaphenol
Excelsaoctaphenol
Summary

SMILES: C/C(=C\Cc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)/CCCC/C(=C/Cc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)/C
InChI: InChI=1S/C40H42O8/c1-25(7-17-33-37(45)19-27(20-38(33)46)9-11-29-13-15-31(41)23-35(29)43)5-3-4-6-26(2)8-18-34-39(47)21-28(22-40(34)48)10-12-30-14-16-32(42)24-36(30)44/h7-16,19-24,41-48H,3-6,17-18H2,1-2H3/b11-9+,12-10+,25-7+,26-8+
InChIKey: QXZYEWXVQKXLIF-XNGBTHPKSA-N
DeepSMILES: C/C=C\CccO)cccc6O)))/C=C/cccccc6O)))O)))))))))))))/CCCC/C=C/CccO)cccc6O)))/C=C/cccccc6O)))O)))))))))))))/C
Scaffold Graph/Node/Bond level: C(=CCc1ccc(C=Cc2ccccc2)cc1)CCCCC=CCc1ccc(C=Cc2ccccc2)cc1
Scaffold Graph/Node level: C(CCCCCC1CCC(CCC2CCCCC2)CC1)CCCCC1CCC(CCC2CCCCC2)CC1
Scaffold Graph level: C(CCCCCC1CCC(CCC2CCCCC2)CC1)CCCCC1CCC(CCC2CCCCC2)CC1
Functional groups: C/C=C(\C)C; cO; c/C=C/c; C/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:
excelsaoctaphenol
External chemical identifiers:
CID:CID_102470350; ZINC:ZINC000238738018
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Excelsaoctaphenol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 650.77
Log P RDKit 8.91
Topological polar surface area (Å2) RDKit 161.84
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 40
Number of heavy atoms RDKit 48
Number of heteroatoms RDKit 8
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 32
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.2
Number of rotatable bonds RDKit 13
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 4
Total number of rings RDKit 4
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 4
Excelsaoctaphenol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.0404099
Excelsaoctaphenol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.14
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No