Phytochemical Database for Neurological Disease

Phytochemical Name : Dehydrostephanine

Pubchem CID : 156870

Molecular formula: C19H17NO3

Molecular weight : 307.300

Canonical SMILES : CN1CCC2=CC3=C(C4=C5C=CC=C(C5=CC1=C24)OC)OCO3

Synonymes : Dehydrostephanine|76907-76-1|1,2-Methylenedioxy-8-methoxydehydroaporphine|15-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),7,12(20),13,15,17-heptaene|DTXSID10227706|5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7-dihydro-9-methoxy-7-methyl-

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H17NO3

Molecular weight (g/mol) : 307.300

Num. heavy atoms : 23

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.830

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 89.940

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 3.930

Log P_o/w (XLOGP3) : 7.640

Log P_o/w (WLOGP) : 6.110

Log P_o/w (MLOGP) : 4.570

Log P_o/w (SILICOS-IT) : 5.950

Consensus Log P_o/w : 5.640

Water Solubility

Log S (ESOL) : -5.410

Solubility : 1.09E-03 mg/ml; 3.85E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -8.260

Solubility : 1.54E-06 mg/ml; 5.46E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.390

Solubility : 1.14E-03 mg/ml; 4.04E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.942

BBB permeant : 0.311

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.573

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Aporphines

Parent Level 1 : Aporphines