IMPPAT Phytochemical information: 
Argentatin C
Argentatin C
Summary

SMILES: CC([C@H]1[C@@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC(C(C(C)C)(O)C)O
InChI: InChI=1S/C31H52O4/c1-18(2)29(8,35)24(34)15-19(3)25-20(32)16-28(7)22-10-9-21-26(4,5)23(33)11-12-30(21)17-31(22,30)14-13-27(25,28)6/h18-22,24-25,32,34-35H,9-17H2,1-8H3/t19?,20-,21-,22-,24?,25-,27+,28-,29?,30+,31-/m0/s1
InChIKey: UQLZMKVTQRWWBV-YCRULZMASA-N
DeepSMILES: CC[C@H][C@@H]O)C[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C)))))CCCCC)C))O)C))O
Scaffold Graph/Node/Bond level: O=C1CCC23CC24CCC2CCCC2C4CCC3C1
Scaffold Graph/Node level: OC1CCC23CC24CCC2CCCC2C4CCC3C1
Scaffold Graph level: CC1CCC23CC24CCC2CCCC2C4CCC3C1
Functional groups: CO; CC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Cycloartanols and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Cycloartane triterpenoids
Synonymous chemical names:
argentatin c
External chemical identifiers:
CID:CID_101306915
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Argentatin C
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 488.75
Log P RDKit 5.76
Topological polar surface area (Å2) RDKit 77.76
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 31
Number of heavy atoms RDKit 35
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 11
Stereochemical complexity RDKit 0.35
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 30
Shape complexity RDKit 0.97
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 0
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 5
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Argentatin C
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 4
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.46
Argentatin C
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.84
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 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 No