Phytochemical Database for Neurological Disease

Phytochemical Name : Triptinin B

Pubchem CID : 10064252

Molecular formula: C20H26O3

Molecular weight : 314.400

Canonical SMILES : CC1=C(CCC2(C1CCC3=C2C=CC(=C3O)C(C)C)C)C(=O)O

Synonymes : Triptinin B|189389-05-7|(4aS,10aS)-8-hydroxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid|AKOS040762453

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H26O3

Molecular weight (g/mol) : 314.400

Num. heavy atoms : 23

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.550

Num. rotatable bonds : 2

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 93.190

Plasma TPSA : 57.530

Lipophilicity

Log P_o/w (iLOGP) : 2.900

Log P_o/w (XLOGP3) : 4.520

Log P_o/w (WLOGP) : 4.530

Log P_o/w (MLOGP) : 3.750

Log P_o/w (SILICOS-IT) : 4.410

Consensus Log P_o/w : 4.020

Water Solubility

Log S (ESOL) : -4.700

Solubility : 6.30E-03 mg/ml; 2.00E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.450

Solubility : 1.12E-03 mg/ml; 3.55E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.720

Solubility : 5.96E-03 mg/ml; 1.90E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.270

BBB permeant : -0.203

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) : -2.723

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Steroids and steroid derivatives

Subclass : Oxosteroids

Parent Level 1 : Oxosteroids