IMPPAT Phytochemical information: 
11beta,13-Dihydrosalonitenolide
11beta,13-Dihydrosalonitenolide
Summary

SMILES: CC(=O)OC/C/1=C/[C@H]2OC(=O)[C@H]([C@@H]2[C@H](C/C(=C\CC1)/C)OC(=O)C)C
InChI: InChI=1S/C19H26O6/c1-11-6-5-7-15(10-23-13(3)20)9-17-18(12(2)19(22)25-17)16(8-11)24-14(4)21/h6,9,12,16-18H,5,7-8,10H2,1-4H3/b11-6-,15-9+/t12-,16-,17+,18+/m0/s1
InChIKey: PMYTWBUCBFNKSN-JGNCHMRASA-N
DeepSMILES: CC=O)OC/C=C/[C@H]OC=O)[C@H][C@@H]5[C@H]C/C=C\CC\%13)))/C)))OC=O)C)))))C
Scaffold Graph/Node/Bond level: O=C1CC2CCC=CCCC=CC2O1
Scaffold Graph/Node level: OC1CC2CCCCCCCCC2O1
Scaffold Graph level: CC1CC2CCCCCCCCC2C1
Functional groups: COC(C)=O; C/C(=C/C)C; COC(=O)C; C/C=C(/C)C; CC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Germacrane sesquiterpenoids
Synonymous chemical names:
11β,13-dihydrosalonitenolide
External chemical identifiers:
CID:CID_101634636
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
11beta,13-Dihydrosalonitenolide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 350.41
Log P RDKit 2.72
Topological polar surface area (Å2) RDKit 78.9
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 25
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.21
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.63
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
11beta,13-Dihydrosalonitenolide
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 Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.44
11beta,13-Dihydrosalonitenolide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.11
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 No
P-glycoprotein substrate SwissADME No