Phytochemical Database for Neurological Disease

Phytochemical Name : Blestrin B

Pubchem CID : 14583572

Molecular formula: C30H26O6

Molecular weight : 482.500

Canonical SMILES : COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)C(=C1)O

Synonymes : Blestrin B

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C30H26O6

Molecular weight (g/mol) : 482.500

Num. heavy atoms : 36

Num. arom. heavy atoms : 24

Fraction Csp3 : 0.200

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 3

Molar Refractivity : 138.520

Plasma TPSA : 88.380

Lipophilicity

Log P_o/w (iLOGP) : 4.090

Log P_o/w (XLOGP3) : 6.170

Log P_o/w (WLOGP) : 6.140

Log P_o/w (MLOGP) : 3.590

Log P_o/w (SILICOS-IT) : 6.120

Consensus Log P_o/w : 5.220

Water Solubility

Log S (ESOL) : -6.950

Solubility : 5.44E-05 mg/ml; 1.13E-07 mol/l

Class : Poorly soluble

Log S (Ali) : -7.810

Solubility : 7.48E-06 mg/ml; 1.55E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -9.160

Solubility : 3.32E-07 mg/ml; 6.89E-10 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.952

BBB permeant : -0.958

P-gp substrate : Yes

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 : Benzenoids

Class : Phenanthrenes and derivatives

Subclass : Hydrophenanthrenes

Parent Level 1 : Hydrophenanthrenes