IMPPAT Phytochemical information: 
((1R,4S,5R)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-en-8-yl)methanol
((1R,4S,5R)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-en-8-yl)methanol
Summary

SMILES: OCC1=CCC2(CC1)C(C)CCC2C(=C)C
InChI: InChI=1S/C15H24O/c1-11(2)14-5-4-12(3)15(14)8-6-13(10-16)7-9-15/h6,12,14,16H,1,4-5,7-10H2,2-3H3
InChIKey: KBMDEJULGPFFGC-UHFFFAOYSA-N
DeepSMILES: OCC=CCCCC6))CC)CCC5C=C)C
Scaffold Graph/Node/Bond level: C1=CCC2(CC1)CCCC2
Scaffold Graph/Node level: C1CCC2(CC1)CCCC2
Scaffold Graph level: C1CCC2(CC1)CCCC2
Functional groups: CO; CC=C(C)C; C=C(C)C
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: Acorane sesquiterpenoids
Synonymous chemical names:
β-acoradienol, ((1R,4S,5R)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-en-8-yl)methanol
External chemical identifiers:
CID:CID_91714964
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
((1R,4S,5R)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-en-8-yl)methanol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 220.36
Log P RDKit 3.7
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 15
Number of heavy atoms RDKit 16
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 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.73
Number of rotatable bonds RDKit 2
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
((1R,4S,5R)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-en-8-yl)methanol
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 0.70353
((1R,4S,5R)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-en-8-yl)methanol
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 -4.90
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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