Phytochemical Database for Neurological Disease

Phytochemical Name : Denudanolide C

Pubchem CID : 10666988

Molecular formula: C21H24O6

Molecular weight : 372.400

Canonical SMILES : CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC(=C(C=C3)OC)OC

Synonymes : Denudanolide C

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H24O6

Molecular weight (g/mol) : 372.400

Num. heavy atoms : 27

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.250

Num. rotatable bonds : 6

Num. H-bond acceptors : 6

Num. H-bond donors : 0

Molar Refractivity : 98.820

Plasma TPSA : 107.590

Lipophilicity

Log P_o/w (iLOGP) : 2.790

Log P_o/w (XLOGP3) : 2.120

Log P_o/w (WLOGP) : 2.060

Log P_o/w (MLOGP) : 0.660

Log P_o/w (SILICOS-IT) : 2.740

Consensus Log P_o/w : 2.070

Water Solubility

Log S (ESOL) : -3.730

Solubility : 7.20E-02 mg/ml; 1.86E-04 mol/l

Class : Soluble

Log S (Ali) : -4.010

Solubility : 3.77E-02 mg/ml; 9.76E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.140

Solubility : 2.78E-03 mg/ml; 7.19E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.796

BBB permeant : -0.655

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 : Yes

Log Kp (skin permeation) : -2.900

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Methoxybenzenes

Parent Level 1 : Dimethoxybenzenes