Phytochemical Database for Neurological Disease

Phytochemical Name : Schizonepetoside A

Pubchem CID : 49787030

Molecular formula: C16H26O7

Molecular weight : 330.370

Canonical SMILES : CC1CCC(C(=O)C1)C(=COC2C(C(C(C(O2)CO)O)O)O)C

Synonymes : Schizonepetoside A|CHEBI:81232|C17634|Q27155173

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H26O7

Molecular weight (g/mol) : 330.370

Num. heavy atoms : 23

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.810

Num. rotatable bonds : 4

Num. H-bond acceptors : 7

Num. H-bond donors : 4

Molar Refractivity : 81.340

Plasma TPSA : 116.450

Lipophilicity

Log P_o/w (iLOGP) : 2.210

Log P_o/w (XLOGP3) : 0.330

Log P_o/w (WLOGP) : -0.290

Log P_o/w (MLOGP) : -0.880

Log P_o/w (SILICOS-IT) : -0.060

Consensus Log P_o/w : 0.260

Water Solubility

Log S (ESOL) : -1.830

Solubility : 4.86E+00 mg/ml; 1.47E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.340

Solubility : 1.51E+00 mg/ml; 4.58E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : 0.370

Solubility : 7.67E+02 mg/ml; 2.32E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 52.831

BBB permeant : -0.962

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) : -3.081

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Terpene glycosides

Parent Level 1 : Terpene glycosides