PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : (1R,2R,5R,8R,9S,10R,11S)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
PCNDIDOT0089
Pubchem CID : 25245018
Molecular formula: C19H21O4-

Molecular weight : 313.400

Canonical SMILES : CC12CC=CC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)[O-])OC2=O

Synonymes : GA120

Structure
3D structure 2D structure
25245018
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H21O4-
Molecular weight (g/mol) : 313.400
Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.680
Num. rotatable bonds : 0
Num. H-bond acceptors : 4
Num. H-bond donors : 0
Molar Refractivity : 82.560
Plasma TPSA : 66.430

Lipophilicity

Log Po/w (iLOGP) : 2.250
Log Po/w (XLOGP3) : 2.470
Log Po/w (WLOGP) : 1.610
Log Po/w (MLOGP) : 3.300
Log Po/w (SILICOS-IT) : 2.710
Consensus Log Po/w : 2.470

Water Solubility

Log S (ESOL) : -3.270
Solubility : 1.67E-01 mg/ml; 5.33E-04 mol/l
Class : Soluble
Log S (Ali) : -3.510
Solubility : 9.70E-02 mg/ml; 3.09E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.640
Solubility : 7.11E-01 mg/ml; 2.27E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000
BBB permeant : -0.277
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) : -2.734

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lipids and lipid-like molecules
Class : Prenol lipids
Subclass : Diterpenoids
Parent Level 1 : Gibberellins