Phytochemical Database for Neurological Disease

Phytochemical Name : Renifolin

Pubchem CID : 12314349

Molecular formula: C23H34O8

Molecular weight : 438.500

Canonical SMILES : CC1=CC(=C(C=C1O)CC=C(C)CCC=C(C)CO)OC2C(C(C(C(O2)CO)O)O)O

Synonymes : Renifolin|23176-70-7|AC-35154

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C23H34O8

Molecular weight (g/mol) : 438.500

Num. heavy atoms : 31

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.570

Num. rotatable bonds : 9

Num. H-bond acceptors : 8

Num. H-bond donors : 6

Molar Refractivity : 116.020

Plasma TPSA : 139.840

Lipophilicity

Log P_o/w (iLOGP) : 3.200

Log P_o/w (XLOGP3) : 2.310

Log P_o/w (WLOGP) : 1.090

Log P_o/w (MLOGP) : 0.190

Log P_o/w (SILICOS-IT) : 2.110

Consensus Log P_o/w : 1.780

Water Solubility

Log S (ESOL) : -3.560

Solubility : 1.20E-01 mg/ml; 2.73E-04 mol/l

Class : Soluble

Log S (Ali) : -4.880

Solubility : 5.72E-03 mg/ml; 1.30E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -1.920

Solubility : 5.32E+00 mg/ml; 1.21E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 34.134

BBB permeant : -1.219

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) : -2.746

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Carbohydrates and carbohydrate conjugates

Parent Level 1 : Glycosyl compounds