Phytochemical Database for Neurological Disease

Phytochemical Name : Sanjoinenine

Pubchem CID : 14729078

Molecular formula: C29H35N3O4

Molecular weight : 489.600

Canonical SMILES : CC(C)CC1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C=CC3=CC=CC=C3)C(C)C

Synonymes : Sanjoinenine

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C29H35N3O4

Molecular weight (g/mol) : 489.600

Num. heavy atoms : 36

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.340

Num. rotatable bonds : 6

Num. H-bond acceptors : 4

Num. H-bond donors : 3

Molar Refractivity : 149.850

Plasma TPSA : 96.530

Lipophilicity

Log P_o/w (iLOGP) : 4.130

Log P_o/w (XLOGP3) : 5.270

Log P_o/w (WLOGP) : 2.940

Log P_o/w (MLOGP) : 2.280

Log P_o/w (SILICOS-IT) : 3.890

Consensus Log P_o/w : 3.700

Water Solubility

Log S (ESOL) : -5.980

Solubility : 5.12E-04 mg/ml; 1.05E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.050

Solubility : 4.39E-05 mg/ml; 8.97E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -7.300

Solubility : 2.48E-05 mg/ml; 5.06E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 90.563

BBB permeant : -0.597

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.750

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic acids and derivatives

Class : Carboxylic acids and derivatives

Subclass : Amino acids, peptides, and analogues

Parent Level 1 : Peptides