PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Amurensin E
PCNDIDA0121
Pubchem CID : 16146730
Molecular formula: C70H50O15

Molecular weight : 1131.100

Canonical SMILES : C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C=CC8=C9C(=CC1=C8C(C(O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)OC(=C9C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O

Synonymes : Amurensin E

Structure
3D structure 2D structure
16146730
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C70H50O15
Molecular weight (g/mol) : 1131.100
Num. heavy atoms : 85
Num. arom. heavy atoms : 63
Fraction Csp3 : 0.090
Num. rotatable bonds : 9
Num. H-bond acceptors : 15
Num. H-bond donors : 12
Molar Refractivity : 320.160
Plasma TPSA : 274.360

Lipophilicity

Log Po/w (iLOGP) : 3.540
Log Po/w (XLOGP3) : 12.800
Log Po/w (WLOGP) : 13.350
Log Po/w (MLOGP) : 3.870
Log Po/w (SILICOS-IT) : 10.200
Consensus Log Po/w : 8.750

Water Solubility

Log S (ESOL) : -14.870
Solubility : 1.52E-12 mg/ml; 1.34E-15 mol/l
Class : Insoluble
Log S (Ali) : -18.600
Solubility : 2.87E-16 mg/ml; 2.54E-19 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -17.690
Solubility : 2.29E-15 mg/ml; 2.03E-18 mol/l
Class : Insoluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000
BBB permeant : -2.495
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) : -2.735

Druglikeness

Lipinski : 3
Ghose : 4
Veber : 1
Egan : 2
Muegge : 6
Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Organic compounds
Superclass : Phenylpropanoids and polyketides
Class : 2-arylbenzofuran flavonoids
Subclass :
Parent Level 1 : 2-arylbenzofuran flavonoids