IMPPAT Phytochemical information: 
7,10-Epoxy-2,6,10-trimethyl-dodeca-2,11-dien-6-ol B
7,10-Epoxy-2,6,10-trimethyl-dodeca-2,11-dien-6-ol B
Summary

SMILES: C=CC1(C)CCC(O1)C(CCC=C(C)C)(O)C
InChI: InChI=1S/C15H26O2/c1-6-14(4)11-9-13(17-14)15(5,16)10-7-8-12(2)3/h6,8,13,16H,1,7,9-11H2,2-5H3
InChIKey: OIVTVPOJCWXSIC-UHFFFAOYSA-N
DeepSMILES: C=CCC)CCCO5)CCCC=CC)C)))))O)C
Scaffold Graph/Node/Bond level: C1CCOC1
Scaffold Graph/Node level: C1CCOC1
Scaffold Graph level: C1CCCC1
Functional groups: C=CC; COC; CC=C(C)C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Tetrahydrofurans
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Farnesane sesquiterpenoids
Synonymous chemical names:
2,6,10-trimethyl-7,10-epoxy-2 , 11-dodecadien-6-ol, 7,10-Epoxy-2,6,10-trimethyl-dodeca-2,11-dien-6-ol B, 2,6,10-trimethyl-7,10-epoxy-2,11-dodecadien-6-ol
External chemical identifiers:
CID:CID_6429101; SureChEMBL:SCHEMBL11251017
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
7,10-Epoxy-2,6,10-trimethyl-dodeca-2,11-dien-6-ol B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 238.37
Log P RDKit 3.61
Topological polar surface area (Å2) RDKit 29.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 2
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 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
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 1
7,10-Epoxy-2,6,10-trimethyl-dodeca-2,11-dien-6-ol B
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.74
7,10-Epoxy-2,6,10-trimethyl-dodeca-2,11-dien-6-ol B
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 -4.64
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