Phytochemical Database for Neurological Disease

Phytochemical Name : (Z,2R)-6-[(7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid

Pubchem CID : 102004775

Molecular formula: C30H42O7

Molecular weight : 514.600

Canonical SMILES : CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O

Synonymes : Ganoderenic Acid A|100665-40-5

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C30H42O7

Molecular weight (g/mol) : 514.600

Num. heavy atoms : 37

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.730

Num. rotatable bonds : 5

Num. H-bond acceptors : 7

Num. H-bond donors : 3

Molar Refractivity : 140.580

Plasma TPSA : 128.970

Lipophilicity

Log P_o/w (iLOGP) : 3.400

Log P_o/w (XLOGP3) : 2.340

Log P_o/w (WLOGP) : 4.050

Log P_o/w (MLOGP) : 2.170

Log P_o/w (SILICOS-IT) : 4.830

Consensus Log P_o/w : 3.360

Water Solubility

Log S (ESOL) : -4.180

Solubility : 3.44E-02 mg/ml; 6.68E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.690

Solubility : 1.06E-02 mg/ml; 2.05E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.610

Solubility : 1.27E-02 mg/ml; 2.47E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 63.167

BBB permeant : -0.872

P-gp substrate : Yes

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) : -2.735

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Parent Level 1 :