IMPPAT Phytochemical information: 
Alisol C monoacetate
Alisol C monoacetate
Summary

SMILES: CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1=O)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C
InChI: InChI=1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3/t17-,20+,22+,23+,26+,27-,30+,31+,32+/m1/s1
InChIKey: KOOCQNIPRJEMDH-QSKXMHMESA-N
DeepSMILES: CC=O)O[C@H][C@H]OC3C)C))))C[C@H]C=CC[C@H]O)[C@@H][C@][C@]6CC9=O)))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C
Scaffold Graph/Node/Bond level: O=C1CCC2C(CCC3C4CC(=O)C(CCCC5CO5)=C4CCC23)C1
Scaffold Graph/Node level: OC1CCC2C(CCC3C2CCC2C(CCCC4CO4)C(O)CC23)C1
Scaffold Graph level: CC1CCC2C(CCC3C2CCC2C(CCCC4CC4)C(C)CC23)C1
Functional groups: CC(=O)C; CC(=O)OC; CC1(C)O[C@@H]1C; CC1=C(C)C(=O)CC1; CO
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: Triterpenoids
NP Classifier Class: Dammarane and Protostane triterpenoids|Fusidane triterpenoids
Synonymous chemical names:
alisol c monoacetate
External chemical identifiers:
CID:CID_14036813; ChEMBL:CHEMBL4441811; ZINC:ZINC000026832141; MolPort-028-754-165
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Alisol C monoacetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 528.73
Log P RDKit 5.59
Topological polar surface area (Å2) RDKit 93.2
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 32
Number of heavy atoms RDKit 38
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.28
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 27
Shape complexity RDKit 0.84
Number of rotatable bonds RDKit 6
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 3
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Alisol C monoacetate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.37
Alisol C monoacetate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.34
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