Phytochemical Database for Neurological Disease

Phytochemical Name : Ledebouriellol

Pubchem CID : 5318962

Molecular formula: C20H22O7

Molecular weight : 374.400

Canonical SMILES : CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C

Synonymes : Ledebouriellol|CHEMBL2059291

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H22O7

Molecular weight (g/mol) : 374.400

Num. heavy atoms : 27

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.400

Num. rotatable bonds : 4

Num. H-bond acceptors : 7

Num. H-bond donors : 2

Molar Refractivity : 99.280

Plasma TPSA : 106.200

Lipophilicity

Log P_o/w (iLOGP) : 3.270

Log P_o/w (XLOGP3) : 2.640

Log P_o/w (WLOGP) : 2.430

Log P_o/w (MLOGP) : 0.710

Log P_o/w (SILICOS-IT) : 3.510

Consensus Log P_o/w : 2.510

Water Solubility

Log S (ESOL) : -3.830

Solubility : 5.48E-02 mg/ml; 1.46E-04 mol/l

Class : Soluble

Log S (Ali) : -4.520

Solubility : 1.13E-02 mg/ml; 3.01E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.470

Solubility : 1.28E-02 mg/ml; 3.42E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 87.490

BBB permeant : -0.627

P-gp substrate : No

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) : -2.834

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Benzopyrans

Subclass : 1-benzopyrans

Parent Level 1 : Pyranochromenes