IMPPAT Phytochemical information: 
Substance B
Substance B
Summary

SMILES: O=COC1C(OC(=O)C(C(CC)C)O)C2(C)C(CC3C2(C(=C)C1C1(C)C(OC(=O)C)CC(=O)OC2(C1CC(=O)OC2)C)O3)c1ccoc1
InChI: InChI=1S/C35H44O13/c1-8-17(2)28(40)31(41)46-30-29(44-16-36)27(18(3)35-24(47-35)11-21(34(30,35)7)20-9-10-42-14-20)33(6)22-12-25(38)43-15-32(22,5)48-26(39)13-23(33)45-19(4)37/h9-10,14,16-17,21-24,27-30,40H,3,8,11-13,15H2,1-2,4-7H3
InChIKey: OMOVVBIIQSXZSZ-UHFFFAOYSA-N
DeepSMILES: O=COCCOC=O)CCCC))C))O))))CC)CCCC5C=C)C9CC)COC=O)C)))CC=O)OCC7CC=O)OC6)))))C)))))))))O3))))cccoc5
Scaffold Graph/Node/Bond level: C=C1C(C2CCC(=O)OC3COC(=O)CC32)CCC2C(c3ccoc3)CC3OC132
Scaffold Graph/Node level: CC1C(C2CCC(O)OC3COC(O)CC32)CCC2C(C3CCOC3)CC3OC312
Scaffold Graph level: CC1CCC(C2CCC3C(C4CCCC4)CC4CC43C2C)C2CC(C)CCC2C1
Functional groups: C=C(C)C1(C)OC1C; CO; COC(C)=O; COC=O; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Pentacarboxylic acids and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Limonoids
Synonymous chemical names:
substance b
External chemical identifiers:
CID:433154
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Substance B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 672.72
Log P RDKit 3.16
Topological polar surface area (Å2) RDKit 177.4
Number of hydrogen bond acceptors RDKit 13
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 35
Number of heavy atoms RDKit 48
Number of heteroatoms RDKit 13
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 13
Stereochemical complexity RDKit 0.37
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 11
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.69
Number of rotatable bonds RDKit 11
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 3
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Substance B
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
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 0.1332
Substance B
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -8.44
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 4.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes