IMPPAT Phytochemical information: 
Kulactone
Kulactone
Summary

SMILES: CC(=CCC[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(C2)C)C
InChI: InChI=1S/C30H44O3/c1-18(2)9-8-10-19-25-22(33-26(19)32)17-30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-23,25H,8,10,12-17H2,1-7H3/t19-,20+,22+,23+,25-,28-,29+,30-/m1/s1
InChIKey: ZIVZDNPCRURPNL-QCWHEMHRSA-N
DeepSMILES: CC=CCC[C@H]C=O)O[C@@H][C@@H]5[C@]C)CC[C@H]C=CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))[C@]6C9)C)))))))))))))))C
Scaffold Graph/Node/Bond level: O=C1CCC2C(CC=C3C2CCC2C3CC3OC(=O)CC32)C1
Scaffold Graph/Node level: OC1CCC2C(CCC3C2CCC2C4CC(O)OC4CC23)C1
Scaffold Graph level: CC1CCC2C(CCC3C2CCC2C4CC(C)CC4CC23)C1
Functional groups: CC=C(C)C; COC(=O)C; CC(=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: Lanostane, Tirucallane and Euphane triterpenoids
Synonymous chemical names:
kulactone, Kulactone
External chemical identifiers:
CID:CID_15560423; ChEMBL:CHEMBL464664
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Kulactone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 452.68
Log P RDKit 7.06
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 8
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 3
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
Kulactone
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 Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.34
Kulactone
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 -4.17
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No