Phytochemical Database for Neurological Disease

Phytochemical Name : Hexandraside D

Pubchem CID : 44259067

Molecular formula: C39H50O19

Molecular weight : 822.800

Canonical SMILES : CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O

Synonymes : Hexandraside D|LMPK12112016

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C39H50O19

Molecular weight (g/mol) : 822.800

Num. heavy atoms : 58

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.560

Num. rotatable bonds : 11

Num. H-bond acceptors : 19

Num. H-bond donors : 10

Molar Refractivity : 198.510

Plasma TPSA : 297.120

Lipophilicity

Log P_o/w (iLOGP) : 2.720

Log P_o/w (XLOGP3) : 0.570

Log P_o/w (WLOGP) : -1.080

Log P_o/w (MLOGP) : -3.780

Log P_o/w (SILICOS-IT) : -0.710

Consensus Log P_o/w : -0.460

Water Solubility

Log S (ESOL) : -4.780

Solubility : 1.37E-02 mg/ml; 1.66E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.380

Solubility : 3.41E-04 mg/ml; 4.15E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -1.470

Solubility : 2.79E+01 mg/ml; 3.40E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 7.273

BBB permeant : -2.358

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