Phytochemical Database for Neurological Disease

Phytochemical Name : Erysothiovine

Pubchem CID : 12308894

Molecular formula: C20H23NO7S

Molecular weight : 421.500

Canonical SMILES : COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OS(=O)(=O)CC(=O)O)OC)C=C1

Synonymes : Erysothiovine|466-79-5

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H23NO7S

Molecular weight (g/mol) : 421.500

Num. heavy atoms : 29

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.450

Num. rotatable bonds : 6

Num. H-bond acceptors : 8

Num. H-bond donors : 1

Molar Refractivity : 108.650

Plasma TPSA : 110.750

Lipophilicity

Log P_o/w (iLOGP) : 2.000

Log P_o/w (XLOGP3) : -0.970

Log P_o/w (WLOGP) : 2.050

Log P_o/w (MLOGP) : 1.320

Log P_o/w (SILICOS-IT) : 0.870

Consensus Log P_o/w : 1.050

Water Solubility

Log S (ESOL) : -1.600

Solubility : 1.06E+01 mg/ml; 2.52E-02 mol/l

Class : Very soluble

Log S (Ali) : -0.870

Solubility : 5.68E+01 mg/ml; 1.35E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -3.150

Solubility : 3.01E-01 mg/ml; 7.14E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 48.782

BBB permeant : -0.927

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 : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Erythrina alkaloids

Subclass : Erythrinanes

Parent Level 1 : Erythrinanes