Phytochemical Database for Neurological Disease

Phytochemical Name : Angelol G

Pubchem CID : 10362168

Molecular formula: C20H24O7

Molecular weight : 376.400

Canonical SMILES : CC=C(C)C(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O

Synonymes : Angelol G|83199-38-6|SCHEMBL16633739|HY-N8850|AKOS040761354|CS-0149183|[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (Z)-2-methylbut-2-enoate

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H24O7

Molecular weight (g/mol) : 376.400

Num. heavy atoms : 27

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.400

Num. rotatable bonds : 7

Num. H-bond acceptors : 7

Num. H-bond donors : 2

Molar Refractivity : 100.380

Plasma TPSA : 106.200

Lipophilicity

Log P_o/w (iLOGP) : 2.800

Log P_o/w (XLOGP3) : 2.120

Log P_o/w (WLOGP) : 2.160

Log P_o/w (MLOGP) : 1.260

Log P_o/w (SILICOS-IT) : 3.270

Consensus Log P_o/w : 2.320

Water Solubility

Log S (ESOL) : -3.320

Solubility : 1.80E-01 mg/ml; 4.77E-04 mol/l

Class : Soluble

Log S (Ali) : -3.980

Solubility : 3.93E-02 mg/ml; 1.04E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.000

Solubility : 3.73E-02 mg/ml; 9.91E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 86.535

BBB permeant : -0.899

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.889

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Parent Level 1 : Coumarins and derivatives