Phytochemical Database for Neurological Disease

Phytochemical Name : [(2R,3R,4R,5R,6S,8R,10S,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Pubchem CID : 138404394

Molecular formula: C36H49NO12

Molecular weight : 687.800

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

Synonymes : 3-Acetylaconitine

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C36H49NO12

Molecular weight (g/mol) : 687.800

Num. heavy atoms : 49

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.750

Num. rotatable bonds : 13

Num. H-bond acceptors : 13

Num. H-bond donors : 2

Molar Refractivity : 175.230

Plasma TPSA : 159.520

Lipophilicity

Log P_o/w (iLOGP) : 4.750

Log P_o/w (XLOGP3) : 0.850

Log P_o/w (WLOGP) : 0.840

Log P_o/w (MLOGP) : 0.570

Log P_o/w (SILICOS-IT) : 1.610

Consensus Log P_o/w : 1.720

Water Solubility

Log S (ESOL) : -3.870

Solubility : 9.23E-02 mg/ml; 1.34E-04 mol/l

Class : Soluble

Log S (Ali) : -3.780

Solubility : 1.13E-01 mg/ml; 1.65E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.110

Solubility : 5.38E-02 mg/ml; 7.82E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.417

BBB permeant : -1.711

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) : -2.748

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