Phytochemical Database for Neurological Disease

Phytochemical Name : Broussoflavonol G

Pubchem CID : 10368916

Molecular formula: C30H34O7

Molecular weight : 506.600

Canonical SMILES : CC(=CCC1=C(C(=C(C=C1C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)O)CC=C(C)C)C

Synonymes : Broussoflavonol G|CHEMBL516319|LMPK12112288

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C30H34O7

Molecular weight (g/mol) : 506.600

Num. heavy atoms : 37

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.300

Num. rotatable bonds : 7

Num. H-bond acceptors : 7

Num. H-bond donors : 5

Molar Refractivity : 149.200

Plasma TPSA : 131.360

Lipophilicity

Log P_o/w (iLOGP) : 3.690

Log P_o/w (XLOGP3) : 7.940

Log P_o/w (WLOGP) : 6.510

Log P_o/w (MLOGP) : 2.480

Log P_o/w (SILICOS-IT) : 6.950

Consensus Log P_o/w : 5.520

Water Solubility

Log S (ESOL) : -7.840

Solubility : 7.30E-06 mg/ml; 1.44E-08 mol/l

Class : Poorly soluble

Log S (Ali) : -10.550

Solubility : 1.43E-08 mg/ml; 2.82E-11 mol/l

Class : Insoluble

Log S (SILICOS-IT) : -6.880

Solubility : 6.74E-05 mg/ml; 1.33E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.467

BBB permeant : -1.224

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : Flavones

Parent Level 1 : 2'-prenylated flavones