IMPPAT Phytochemical information: 
31-Norcycloartanol acetate

31-Norcycloartanol acetate
Summary

SMILES: CC(CCCC(C1CCC2C1(C)CCC13C2CC[C@@H]2C3(C1)CCC(C2(C)C)OC(=O)C)C)C
InChI: InChI=1S/C31H52O2/c1-20(2)9-8-10-21(3)23-11-12-24-25-13-14-26-28(5,6)27(33-22(4)32)15-16-31(26)19-30(25,31)18-17-29(23,24)7/h20-21,23-27H,8-19H2,1-7H3/t21?,23?,24?,25?,26-,27?,29?,30?,31?/m0/s1
InChIKey: OQKCUVXEGARQNX-KHFSBCPJSA-N
DeepSMILES: CCCCCCCCCCC5C)CCCC6CC[C@@H]C6C7)CCCC6C)C))OC=O)C)))))))))))))))))))C)))))C
Scaffold Graph/Node/Bond level: C1CC2CCC34CC35CCCCC5CCC4C2C1
Scaffold Graph/Node level: C1CC2CCC34CC35CCCCC5CCC4C2C1
Scaffold Graph level: C1CC2CCC34CC35CCCCC5CCC4C2C1
Functional groups: COC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids|Triterpenoids
NP Classifier Class: Cholestane steroids|Cycloartane triterpenoids
Synonymous chemical names:
31-norcycloartanol
External chemical identifiers:
CID:CID_6427333
Chemical structure download


31-Norcycloartanol acetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 456.76
Log P RDKit 8.43
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 31
Number of heavy atoms RDKit 33
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.29
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 7
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


31-Norcycloartanol acetate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.374806


31-Norcycloartanol acetate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
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 -1.70
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