Phytochemical Database for Neurological Disease

Phytochemical Name : (Z)-lanceol

Pubchem CID : 15560069

Molecular formula: C15H24O

Molecular weight : 220.350

Canonical SMILES : CC1=CCC(CC1)C(=C)CCC=C(C)CO

Synonymes : (Z)-lanceol|Lanceol|10067-29-5|(2E)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dien-1-ol|CHEMBL443875|Q67866092

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H24O

Molecular weight (g/mol) : 220.350

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.600

Num. rotatable bonds : 5

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 71.840

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 3.230

Log P_o/w (XLOGP3) : 3.960

Log P_o/w (WLOGP) : 4.010

Log P_o/w (MLOGP) : 3.460

Log P_o/w (SILICOS-IT) : 3.900

Consensus Log P_o/w : 3.710

Water Solubility

Log S (ESOL) : -3.370

Solubility : 9.38E-02 mg/ml; 4.26E-04 mol/l

Class : Soluble

Log S (Ali) : -4.090

Solubility : 1.81E-02 mg/ml; 8.22E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.020

Solubility : 2.08E-01 mg/ml; 9.44E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.990

BBB permeant : 0.648

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.711

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Sesquiterpenoids