IMPPAT Phytochemical information: 
Salvia-4(14),5-dien-1beta-ol

Salvia-4(14),5-dien-1beta-ol
Summary

SMILES: C=C1CC[C@H](C2C(=C1)[C@@H](CC2)C(C)C)O
InChI: InChI=1S/C14H22O/c1-9(2)11-5-6-12-13(11)8-10(3)4-7-14(12)15/h8-9,11-12,14-15H,3-7H2,1-2H3/t11-,12?,14+/m0/s1
InChIKey: MKZJFJDDLDDOPO-HFUMIRBISA-N
DeepSMILES: C=CCC[C@H]CC=C7)[C@@H]CC5))CC)C)))))O
Scaffold Graph/Node/Bond level: C=C1C=C2CCCC2CCC1
Scaffold Graph/Node level: CC1CCCC2CCCC2C1
Scaffold Graph level: CC1CCCC2CCCC2C1
Functional groups: C=C(C)C=C(C)C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Cadinane sesquiterpenoids|Germacrane sesquiterpenoids
Synonymous chemical names:
salvia-4(14),5-dien-1beta-ol
External chemical identifiers:
CID:CID_91747179
Chemical structure download


Salvia-4(14),5-dien-1beta-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 206.33
Log P RDKit 3.31
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.21
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.71
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
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 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


Salvia-4(14),5-dien-1beta-ol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.697602


Salvia-4(14),5-dien-1beta-ol
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.49
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 No