Phytochemical Database for Neurological Disease

Phytochemical Name : Demissine

Pubchem CID : 442975

Molecular formula: C50H83NO20

Molecular weight : 1018.200

Canonical SMILES : CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C

Synonymes : Demissine|C10803|CHEBI:4399|Q3043488

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C50H83NO20

Molecular weight (g/mol) : 1018.200

Num. heavy atoms : 71

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.670

Num. rotatable bonds : 11

Num. H-bond acceptors : 21

Num. H-bond donors : 12

Molar Refractivity : 41.530

Plasma TPSA : 118.440

Lipophilicity

Log P_o/w (iLOGP) : 0.180

Log P_o/w (XLOGP3) : -3.190

Log P_o/w (WLOGP) : -1.150

Log P_o/w (MLOGP) : -3.210

Log P_o/w (SILICOS-IT) : -1.740

Consensus Log P_o/w : -1.820

Water Solubility

Log S (ESOL) : 1.480

Solubility : 5.29E+03 mg/ml; 3.02E+01 mol/l

Class : Highly soluble

Log S (Ali) : 1.270

Solubility : 3.28E+03 mg/ml; 1.87E+01 mol/l

Class : Highly soluble

Log S (SILICOS-IT) : 0.200

Solubility : 2.80E+02 mg/ml; 1.60E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -2.059

P-gp substrate : No

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) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Steroids and steroid derivatives

Subclass : Steroidal glycosides

Parent Level 1 : Steroidal saponins