IMPPAT Phytochemical information: 
Salannol
Salannol
Summary

SMILES: COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)CC(C)C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)O
InChI: InChI=1S/C32H44O8/c1-16(2)10-25(35)40-23-13-22(33)30(4)15-38-27-28(30)31(23,5)21(12-24(34)36-7)32(6)26-17(3)19(18-8-9-37-14-18)11-20(26)39-29(27)32/h8-9,14,16,19-23,27-29,33H,10-13,15H2,1-7H3/t19-,20-,21-,22-,23+,27-,28+,29-,30-,31+,32-/m1/s1
InChIKey: FLTWOOAJLVECQQ-QJBQBLRASA-N
DeepSMILES: COC=O)C[C@@H][C@@]C)[C@@H]OC=O)CCC)C)))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))cccoc5))))))))))OC5))))C))O
Scaffold Graph/Node/Bond level: C1=C2C(CC1c1ccoc1)OC1C2CC2CCCC3COC1C32
Scaffold Graph/Node level: C1CC2COC3C4OC5CC(C6CCOC6)CC5C4CC(C1)C23
Scaffold Graph level: C1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1
Functional groups: COC(C)=O; coc; COC; CO; CC(=O)OC; CC(=C(C)C)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: Limonoids
Synonymous chemical names:
salannol
External chemical identifiers:
CID:CID_12874816; ChEMBL:CHEMBL2288874; ZINC:ZINC000103178341; SureChEMBL:SCHEMBL19588464
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Salannol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 556.7
Log P RDKit 4.8
Topological polar surface area (Å2) RDKit 104.43
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 32
Number of heavy atoms RDKit 40
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 11
Stereochemical complexity RDKit 0.34
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.75
Number of rotatable bonds RDKit 8
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Salannol
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 Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.39
Salannol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately 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 -7.26
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes