IMPPAT Phytochemical information: 
Odolactone
Odolactone
Summary

SMILES: O=C1CCC2[C@]([C@H]1C)(C)CCC1[C@@]2(C)CC2OC(=O)C31C2(C)C1CC(C)(C)CC[C@@]1(CC3)C
InChI: InChI=1S/C30H46O3/c1-18-19(31)8-9-20-27(18,5)11-10-21-28(20,6)17-23-29(7)22-16-25(2,3)12-13-26(22,4)14-15-30(21,29)24(32)33-23/h18,20-23H,8-17H2,1-7H3/t18-,20?,21?,22?,23?,26+,27+,28-,29?,30?/m0/s1
InChIKey: OVNXMWUNMVCHDQ-BIRTUPNKSA-N
DeepSMILES: O=CCCC[C@][C@H]6C))C)CCC[C@@]6C)CCOC=O)C7C5C)CCCC)C)CC[C@@]6CC%10))C
Scaffold Graph/Node/Bond level: O=C1CCC2C(CCC3C2CC2OC(=O)C34CCC3CCCCC3C24)C1
Scaffold Graph/Node level: OC1CCC2C(CCC3C2CC2OC(O)C34CCC3CCCCC3C24)C1
Scaffold Graph level: CC1CCC2C(CCC3C2CC2CC(C)C34CCC3CCCCC3C24)C1
Functional groups: CC(=O)C; COC(=O)C
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: Friedelane triterpenoids
Synonymous chemical names:
odolactone
External chemical identifiers:
CID:CID_353084
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Odolactone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 454.7
Log P RDKit 6.97
Topological polar surface area (Å2) RDKit 43.37
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 33
Number of heteroatoms RDKit 3
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 2
Number of sp3 hybridized carbon atoms RDKit 28
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 5
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Odolactone
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 Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.37
Odolactone
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 -3.56
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