Phytochemical Database for Neurological Disease

Phytochemical Name : Denudanolide D

Pubchem CID : 10573162

Molecular formula: C22H26O7

Molecular weight : 402.400

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

Synonymes : Denudanolide D

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C22H26O7

Molecular weight (g/mol) : 402.400

Num. heavy atoms : 29

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.290

Num. rotatable bonds : 7

Num. H-bond acceptors : 7

Num. H-bond donors : 0

Molar Refractivity : 105.310

Plasma TPSA : 116.820

Lipophilicity

Log P_o/w (iLOGP) : 3.180

Log P_o/w (XLOGP3) : 2.100

Log P_o/w (WLOGP) : 2.070

Log P_o/w (MLOGP) : 0.370

Log P_o/w (SILICOS-IT) : 2.800

Consensus Log P_o/w : 2.110

Water Solubility

Log S (ESOL) : -3.810

Solubility : 6.46E-02 mg/ml; 1.55E-04 mol/l

Class : Soluble

Log S (Ali) : -4.180

Solubility : 2.73E-02 mg/ml; 6.55E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.250

Solubility : 2.37E-03 mg/ml; 5.69E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.801

BBB permeant : -0.884

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) : -2.873

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenol ethers

Subclass : Anisoles

Parent Level 1 : Anisoles