IMPPAT Phytochemical information: 
Withaperuvin G
Withaperuvin G
Summary

SMILES: CC1=C(C)C(=O)O[C@H](C1)[C@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)[C@@H]1O[C@@H]1C3)O2)O)(O)C
InChI: InChI=1S/C28H38O8/c1-13-10-18(35-22(30)14(13)2)25(5,31)28(33)9-8-26(32)16-11-19-27(36-19)12-17-20(34-17)21(29)24(27,4)15(16)6-7-23(26,28)3/h15-20,31-33H,6-12H2,1-5H3/t15-,16+,17+,18+,19+,20+,23-,24-,25+,26+,27+,28-/m0/s1
InChIKey: FHBPSLRPQVOBMG-YOFRDKSCSA-N
DeepSMILES: CC=CC)C=O)O[C@H]C6)[C@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)[C@@H]O[C@@H]3C7))))))O3)))))))))O)))))O)C
Scaffold Graph/Node/Bond level: O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC3OC3C(=O)C24)O1
Scaffold Graph/Node level: OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CC3OC3C(O)C24)O1
Scaffold Graph level: CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CC3CC3C(C)C24)C1
Functional groups: C[C@H]1O[C@@]1(C)C; CO; CC1=C(C)C(=O)OCC1; C[C@H]1O[C@H]1C(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroid lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Ergostane steroids
Synonymous chemical names:
withaperuvin g
External chemical identifiers:
CID:CID_101131181; ChEBI:CHEBI:176189
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Withaperuvin G
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 502.6
Log P RDKit 1.97
Topological polar surface area (Å2) RDKit 129.12
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 36
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 12
Stereochemical complexity RDKit 0.43
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.86
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 7
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Withaperuvin G
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 2
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.39
Withaperuvin G
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 -8.61
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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