IMPPAT Phytochemical information: 
Salaspermic acid
Salaspermic acid
Summary

SMILES: C[C@H]1[C@]2(O)CC[C@@H]3[C@@]1(CC[C@H]1[C@@]3(C)CC[C@@]3([C@]1(C)CC[C@@]1([C@H]3C[C@](CC1)(C)C(=O)O)C)C)CO2
InChI: InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,24-,25-,26-,27-,28+,29+,30+/m1/s1
InChIKey: ZXENWDWQTWYUGY-UUZWCOCASA-N
DeepSMILES: C[C@H][C@]O)CC[C@@H][C@@]6CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6C[C@]CC6))C)C=O)O)))))C)))))C))))))))CO7
Scaffold Graph/Node/Bond level: C1CCC2C(C1)CCC1C2CCC2C1CCC13COC(CCC21)C3
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C1CCC13COC(CCC21)C3
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CCC21)C3
Functional groups: CO[C@@](O)(C)C; CC(=O)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: Triterpenoids
NP Classifier Class: Friedelane triterpenoids
Synonymous chemical names:
Salaspermic acid, salaspermic acid
External chemical identifiers:
CID:CID_44593364; ChEBI:CHEBI:66153; ZINC:ZINC000042887783
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Salaspermic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 472.71
Log P RDKit 6.65
Topological polar surface area (Å2) RDKit 66.76
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 34
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 11
Stereochemical complexity RDKit 0.37
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 29
Shape complexity RDKit 0.97
Number of rotatable bonds RDKit 1
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
Salaspermic acid
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 0.45
Salaspermic acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.04
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 Yes