Phytochemical Database for Neurological Disease

Phytochemical Name : Chrysosplenin

Pubchem CID : 44259829

Molecular formula: C25H28O13

Molecular weight : 536.500

Canonical SMILES : COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC4C(C(C(C(O4)CO)O)O)O

Synonymes : Chrysosplenin|CHEBI:184997|LMPK12112939|5-hydroxy-3,6,7-trimethoxy-2-[3-methoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C25H28O13

Molecular weight (g/mol) : 536.500

Num. heavy atoms : 38

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.400

Num. rotatable bonds : 8

Num. H-bond acceptors : 13

Num. H-bond donors : 5

Molar Refractivity : 130.060

Plasma TPSA : 186.740

Lipophilicity

Log P_o/w (iLOGP) : 3.740

Log P_o/w (XLOGP3) : 1.310

Log P_o/w (WLOGP) : 0.380

Log P_o/w (MLOGP) : -2.220

Log P_o/w (SILICOS-IT) : 1.130

Consensus Log P_o/w : 0.870

Water Solubility

Log S (ESOL) : -3.780

Solubility : 9.01E-02 mg/ml; 1.68E-04 mol/l

Class : Soluble

Log S (Ali) : -4.830

Solubility : 7.90E-03 mg/ml; 1.47E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.670

Solubility : 1.16E-01 mg/ml; 2.16E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 55.194

BBB permeant : -2.063

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) : -2.735

Druglikeness

Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : Flavonoid glycosides

Parent Level 1 : Flavonoid O-glycosides