IMPPAT Phytochemical information: 
Solidagolactone

Solidagolactone
Summary

SMILES: O=C1CC[C@@]2(O1)C(=CC(=O)[C@@H]1[C@]2(C)CCCC1(C)C)C
InChI: InChI=1S/C17H24O3/c1-11-10-12(18)14-15(2,3)7-5-8-16(14,4)17(11)9-6-13(19)20-17/h10,14H,5-9H2,1-4H3/t14-,16-,17+/m0/s1
InChIKey: WNABRZDCNOLZTC-BHYGNILZSA-N
DeepSMILES: O=CCC[C@@]O5)C=CC=O)[C@@H][C@]6C)CCCC6C)C)))))))))C
Scaffold Graph/Node/Bond level: O=C1CCC2(C=CC(=O)C3CCCCC32)O1
Scaffold Graph/Node level: OC1CCC2(CCC(O)C3CCCCC32)O1
Scaffold Graph level: CC1CCC2(CCC(C)C3CCCCC32)C1
Functional groups: CC(=O)OC; CC(=CC(=O)C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
Synonymous chemical names:
solidagolactone, Solidagolactone
External chemical identifiers:
CID:CID_101020761
Chemical structure download


Solidagolactone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 276.38
Log P RDKit 3.42
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 17
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.18
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.76
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


Solidagolactone
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.64


Solidagolactone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.93
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No