Phytochemical Database for Neurological Disease

Phytochemical Name : Rubrobrassicin

Pubchem CID : 44256631

Molecular formula: C33H41O20+

Molecular weight : 757.700

Canonical SMILES : C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O

Synonymes : Rubrobrassicin|LMPK12010026

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C33H41O20+

Molecular weight (g/mol) : 757.700

Num. heavy atoms : 53

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.550

Num. rotatable bonds : 10

Num. H-bond acceptors : 19

Num. H-bond donors : 13

Molar Refractivity : 170.780

Plasma TPSA : 331.510

Lipophilicity

Log P_o/w (iLOGP) : -2.620

Log P_o/w (XLOGP3) : -2.910

Log P_o/w (WLOGP) : -4.030

Log P_o/w (MLOGP) : -5.420

Log P_o/w (SILICOS-IT) : -5.670

Consensus Log P_o/w : -4.130

Water Solubility

Log S (ESOL) : -2.270

Solubility : 4.09E+00 mg/ml; 5.40E-03 mol/l

Class : Soluble

Log S (Ali) : -3.490

Solubility : 2.43E-01 mg/ml; 3.21E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : 2.110

Solubility : 9.67E+04 mg/ml; 1.28E+02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -2.740

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