Phytochemical Database for Neurological Disease

Phytochemical Name : [(9R,10R)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate

Pubchem CID : 124355867

Molecular formula: C28H36O8

Molecular weight : 500.600

Canonical SMILES : CC=C(C)C(=O)OC1=C2C(=CC(=C1OC)OC)CC(C(CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C

Synonymes : Angeloylgomisin H|66056-22-2

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C28H36O8

Molecular weight (g/mol) : 500.600

Num. heavy atoms : 36

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.460

Num. rotatable bonds : 8

Num. H-bond acceptors : 8

Num. H-bond donors : 1

Molar Refractivity : 138.030

Plasma TPSA : 92.680

Lipophilicity

Log P_o/w (iLOGP) : 4.400

Log P_o/w (XLOGP3) : 5.010

Log P_o/w (WLOGP) : 4.750

Log P_o/w (MLOGP) : 2.450

Log P_o/w (SILICOS-IT) : 5.550

Consensus Log P_o/w : 4.430

Water Solubility

Log S (ESOL) : -5.820

Solubility : 7.60E-04 mg/ml; 1.52E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.700

Solubility : 1.01E-04 mg/ml; 2.01E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -7.000

Solubility : 5.06E-05 mg/ml; 1.01E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.017

BBB permeant : -1.099

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 : Yes

Log Kp (skin permeation) : -2.738

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Tannins

Subclass : Hydrolyzable tannins

Parent Level 1 : Hydrolyzable tannins