Phytochemical Database for Neurological Disease

Phytochemical Name : Erlangerin D

Pubchem CID : 101201269

Molecular formula: C25H24O9

Molecular weight : 468.500

Canonical SMILES : CC(=O)OC12C(C3=CC4=COC=C4C=C3CC1(COC2=O)O)C5=CC(=C(C(=C5)OC)OC)OC

Synonymes : Erlangerin D

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C25H24O9

Molecular weight (g/mol) : 468.500

Num. heavy atoms : 34

Num. arom. heavy atoms : 15

Fraction Csp3 : 0.360

Num. rotatable bonds : 6

Num. H-bond acceptors : 9

Num. H-bond donors : 1

Molar Refractivity : 118.530

Plasma TPSA : 113.660

Lipophilicity

Log P_o/w (iLOGP) : 2.760

Log P_o/w (XLOGP3) : 2.540

Log P_o/w (WLOGP) : 2.740

Log P_o/w (MLOGP) : 0.920

Log P_o/w (SILICOS-IT) : 3.840

Consensus Log P_o/w : 2.560

Water Solubility

Log S (ESOL) : -4.280

Solubility : 2.49E-02 mg/ml; 5.31E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.570

Solubility : 1.25E-02 mg/ml; 2.67E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.580

Solubility : 1.23E-04 mg/ml; 2.62E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.453

BBB permeant : -1.016

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) : -2.741

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lignans, neolignans and related compounds

Class : Lignan lactones

Parent Level 1 : Lignan lactones