Phytochemical Database for Neurological Disease

Phytochemical Name : Dichotosin

Pubchem CID : 44257198

Molecular formula: C23H28O9

Molecular weight : 448.500

Canonical SMILES : COC1=CC=C(C=C1)C2CCC3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC

Synonymes : Dichotosin|CHEBI:166616|LMPK12020272|(3S,4S,6S)-2-(hydroxymethyl)-6-[[(2S)-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl]oxy]oxane-3,4,5-triol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C23H28O9

Molecular weight (g/mol) : 448.500

Num. heavy atoms : 32

Num. arom. heavy atoms : 9

Fraction Csp3 : 0.500

Num. rotatable bonds : 6

Num. H-bond acceptors : 9

Num. H-bond donors : 4

Molar Refractivity : 61.510

Plasma TPSA : 119.310

Lipophilicity

Log P_o/w (iLOGP) : 0.900

Log P_o/w (XLOGP3) : -0.610

Log P_o/w (WLOGP) : -1.270

Log P_o/w (MLOGP) : -1.940

Log P_o/w (SILICOS-IT) : -1.480

Consensus Log P_o/w : -0.880

Water Solubility

Log S (ESOL) : -1.250

Solubility : 1.41E+01 mg/ml; 5.61E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.420

Solubility : 9.47E+00 mg/ml; 3.77E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.400

Solubility : 1.00E+02 mg/ml; 3.98E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 65.549

BBB permeant : -1.268

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) : -2.744

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : Flavonoid glycosides

Parent Level 1 : Flavonoid O-glycosides