Phytochemical Database for Neurological Disease

Phytochemical Name : Denudanolide A

Pubchem CID : 10618232

Molecular formula: C20H20O6

Molecular weight : 356.400

Canonical SMILES : CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC4=C(C=C3)OCO4

Synonymes : Denudanolide A|288259-72-3|(1R,5S,8R,9R)-8-(1,3-benzodioxol-5-yl)-5-methoxy-9-methyl-3-prop-2-enyl-6-oxabicyclo[3.2.2]non-3-ene-2,7-dione|AKOS032962616

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H20O6

Molecular weight (g/mol) : 356.400

Num. heavy atoms : 26

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.370

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 0

Molar Refractivity : 95.050

Plasma TPSA : 62.160

Lipophilicity

Log P_o/w (iLOGP) : 3.110

Log P_o/w (XLOGP3) : 2.590

Log P_o/w (WLOGP) : 1.910

Log P_o/w (MLOGP) : 1.750

Log P_o/w (SILICOS-IT) : 2.680

Consensus Log P_o/w : 2.410

Water Solubility

Log S (ESOL) : -3.740

Solubility : 5.97E-02 mg/ml; 1.82E-04 mol/l

Class : Soluble

Log S (Ali) : -3.540

Solubility : 9.35E-02 mg/ml; 2.86E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.480

Solubility : 1.08E-02 mg/ml; 3.30E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.962

BBB permeant : -0.604

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) : -2.917

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Benzodioxoles

Parent Level 1 : Benzodioxoles