Phytochemical Database for Neurological Disease

Phytochemical Name : 4,5,12-Trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

Pubchem CID : 131752584

Molecular formula: C19H22O7

Molecular weight : 362.400

Canonical SMILES : CC12C(C=CC3(C1C(C45C3CC(C(C4)(C(=C)C5)O)O)C(=O)O)OC2=O)O

Synonymes : Gibberellin A87|CHEBI:175645|4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H22O7

Molecular weight (g/mol) : 362.400

Num. heavy atoms : 26

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.680

Num. rotatable bonds : 1

Num. H-bond acceptors : 7

Num. H-bond donors : 4

Molar Refractivity : 88.030

Plasma TPSA : 124.290

Lipophilicity

Log P_o/w (iLOGP) : 1.520

Log P_o/w (XLOGP3) : -0.730

Log P_o/w (WLOGP) : 0.000

Log P_o/w (MLOGP) : 0.860

Log P_o/w (SILICOS-IT) : 0.420

Consensus Log P_o/w : 0.410

Water Solubility

Log S (ESOL) : -1.560

Solubility : 9.96E+00 mg/ml; 2.75E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.400

Solubility : 1.43E+01 mg/ml; 3.95E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.650

Solubility : 8.17E+01 mg/ml; 2.25E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 66.860

BBB permeant : -0.717

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

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

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Diterpenoids

Parent Level 1 : Gibberellins