PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Erysopine
PCNDIDE0055
Pubchem CID : 21679844
Molecular formula: C17H19NO3

Molecular weight : 285.340

Canonical SMILES : COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)O)C=C1

Synonymes : Erysopine|(2R,13bS)-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-11,12-diol

Structure
3D structure 2D structure
21679844
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H19NO3
Molecular weight (g/mol) : 285.340
Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.410
Num. rotatable bonds : 1
Num. H-bond acceptors : 4
Num. H-bond donors : 2
Molar Refractivity : 84.170
Plasma TPSA : 52.930

Lipophilicity

Log Po/w (iLOGP) : 2.450
Log Po/w (XLOGP3) : 1.490
Log Po/w (WLOGP) : 1.580
Log Po/w (MLOGP) : 1.660
Log Po/w (SILICOS-IT) : 1.650
Consensus Log Po/w : 1.770

Water Solubility

Log S (ESOL) : -2.690
Solubility : 5.78E-01 mg/ml; 2.03E-03 mol/l
Class : Soluble
Log S (Ali) : -2.210
Solubility : 1.76E+00 mg/ml; 6.18E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.520
Solubility : 8.68E-01 mg/ml; 3.04E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.595
BBB permeant : 0.275
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) : -2.931

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