Phytochemical Database for Neurological Disease

Phytochemical Name : Isaconitine;Pikraconitin

Pubchem CID : 146158941

Molecular formula: C32H45NO10

Molecular weight : 603.700

Canonical SMILES : CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC

Synonymes : Benzoylaconine|Isaconitine;Pikraconitin|466-24-0

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C32H45NO10

Molecular weight (g/mol) : 603.700

Num. heavy atoms : 43

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.780

Num. rotatable bonds : 9

Num. H-bond acceptors : 11

Num. H-bond donors : 4

Molar Refractivity : 155.760

Plasma TPSA : 147.380

Lipophilicity

Log P_o/w (iLOGP) : 3.850

Log P_o/w (XLOGP3) : -0.300

Log P_o/w (WLOGP) : -0.300

Log P_o/w (MLOGP) : -0.110

Log P_o/w (SILICOS-IT) : 0.530

Consensus Log P_o/w : 0.730

Water Solubility

Log S (ESOL) : -2.900

Solubility : 7.54E-01 mg/ml; 1.25E-03 mol/l

Class : Soluble

Log S (Ali) : -2.330

Solubility : 2.79E+00 mg/ml; 4.63E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.920

Solubility : 7.21E-01 mg/ml; 1.19E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 84.521

BBB permeant : -1.154

P-gp substrate : Yes

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) : -2.750

Druglikeness

Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Diterpenoids

Parent Level 1 : Aconitane-type diterpenoid alkaloids