PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Erysodienone
PCNDIDE0053
Pubchem CID : 101277375
Molecular formula: C18H19NO4

Molecular weight : 313.300

Canonical SMILES : COC1=C(C=C2CCN3CCC4=CC(=O)C(=CC43C2=C1)OC)O

Synonymes : Erysodienone|5531-67-9|DTXSID40970637|GLXC-19148|Q25323708|(13bS)-11-Hydroxy-2,12-dimethoxy-5,6,8,9-tetrahydroindolo[7a,1-a]isoquinolin-3-one

Structure
3D structure 2D structure
101277375
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H19NO4
Molecular weight (g/mol) : 313.300
Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.390
Num. rotatable bonds : 2
Num. H-bond acceptors : 5
Num. H-bond donors : 1
Molar Refractivity : 88.840
Plasma TPSA : 59.000

Lipophilicity

Log Po/w (iLOGP) : 2.350
Log Po/w (XLOGP3) : 1.610
Log Po/w (WLOGP) : 1.410
Log Po/w (MLOGP) : 0.980
Log Po/w (SILICOS-IT) : 2.250
Consensus Log Po/w : 1.720

Water Solubility

Log S (ESOL) : -2.860
Solubility : 4.34E-01 mg/ml; 1.39E-03 mol/l
Class : Soluble
Log S (Ali) : -2.460
Solubility : 1.08E+00 mg/ml; 3.46E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.540
Solubility : 8.93E-02 mg/ml; 2.85E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.121
BBB permeant : 0.126
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) : -4.009

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Alkaloids and derivatives
Class : Erythrina alkaloids
Subclass : Erythrinanes
Parent Level 1 : Erythrinanes