Phytochemical Database for Neurological Disease

Phytochemical Name : [(2R,3R,4R,5R,6R,7S,8S,9R,10S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-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 : 71313016

Molecular formula: C34H47NO11

Molecular weight : 645.700

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)O)COC

Synonymes :

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C34H47NO11

Molecular weight (g/mol) : 645.700

Num. heavy atoms : 46

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.760

Num. rotatable bonds : 11

Num. H-bond acceptors : 12

Num. H-bond donors : 3

Molar Refractivity : 165.500

Plasma TPSA : 153.450

Lipophilicity

Log P_o/w (iLOGP) : 3.610

Log P_o/w (XLOGP3) : 0.280

Log P_o/w (WLOGP) : 0.270

Log P_o/w (MLOGP) : 0.230

Log P_o/w (SILICOS-IT) : 1.060

Consensus Log P_o/w : 1.090

Water Solubility

Log S (ESOL) : -3.390

Solubility : 2.63E-01 mg/ml; 4.07E-04 mol/l

Class : Soluble

Log S (Ali) : -3.060

Solubility : 5.57E-01 mg/ml; 8.63E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.520

Solubility : 1.97E-01 mg/ml; 3.05E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 87.292

BBB permeant : -1.415

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) : -2.761

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