IMPPAT Phytochemical information: 
Withaminimin
Withaminimin
Summary

SMILES: CC(=O)O[C@H]1C=C([C@@]2([C@]1(O)[C@@H]1C[C@@H](O)[C@@]3([C@]([C@H]1CC2)(C)C(=O)C=CC3)O)C)[C@@H]([C@H]1CC(=C(C(=O)O1)C)C)C
InChI: InChI=1S/C30H40O8/c1-15-12-22(38-26(34)16(15)2)17(3)20-14-25(37-18(4)31)30(36)21-13-24(33)29(35)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,33,35-36H,9-13H2,1-6H3/t17-,19-,21+,22+,24+,25-,27+,28-,29-,30-/m0/s1
InChIKey: REOWXEUUAXLCRM-DTRRUJLXSA-N
DeepSMILES: CC=O)O[C@H]C=C[C@@][C@]5O)[C@@H]C[C@@H]O)[C@@][C@][C@H]6CC%10)))C)C=O)C=CC6)))))O))))))C))[C@@H][C@H]CC=CC=O)O6))C))C))))C
Scaffold Graph/Node/Bond level: O=C1C=CCC(CC2=CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1
Scaffold Graph/Node level: OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1
Scaffold Graph level: CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1
Functional groups: CC1=C(C)C(=O)OCC1; CC(=O)OC; CC=C(C)C; CO; CC=CC(=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:
withaminimin
External chemical identifiers:
CID:CID_14216306; ChEMBL:CHEMBL3897718; ZINC:ZINC000118913792
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Withaminimin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 528.64
Log P RDKit 2.94
Topological polar surface area (Å2) RDKit 130.36
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 38
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 21
Shape complexity RDKit 0.7
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Withaminimin
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 3
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 0.38
Withaminimin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.15
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 Yes