Phytochemical Database for Neurological Disease

Phytochemical Name : Myrrhanol A

Pubchem CID : 42608309

Molecular formula: C30H52O3

Molecular weight : 460.700

Canonical SMILES : CC(=CCCC1C2(CCC(C(C2CCC1(C)O)(C)C)O)C)CCC=C(C)CCC=C(C)CO

Synonymes : Myrrhanol A|LMPR0106240001

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C30H52O3

Molecular weight (g/mol) : 460.700

Num. heavy atoms : 33

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.800

Num. rotatable bonds : 10

Num. H-bond acceptors : 3

Num. H-bond donors : 3

Molar Refractivity : 143.680

Plasma TPSA : 60.690

Lipophilicity

Log P_o/w (iLOGP) : 5.320

Log P_o/w (XLOGP3) : 7.290

Log P_o/w (WLOGP) : 7.120

Log P_o/w (MLOGP) : 4.910

Log P_o/w (SILICOS-IT) : 7.260

Consensus Log P_o/w : 6.380

Water Solubility

Log S (ESOL) : -6.630

Solubility : 1.08E-04 mg/ml; 2.35E-07 mol/l

Class : Poorly soluble

Log S (Ali) : -8.390

Solubility : 1.87E-06 mg/ml; 4.07E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.880

Solubility : 6.02E-04 mg/ml; 1.31E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 89.760

BBB permeant : -0.517

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.002

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Triterpenoids

Parent Level 1 : Triterpenoids