Phytochemical Database for Neurological Disease

Phytochemical Name : Sanjoinine B

Pubchem CID : 14729076

Molecular formula: C30H40N4O4

Molecular weight : 520.700

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

Synonymes : Sanjoinine B

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C30H40N4O4

Molecular weight (g/mol) : 520.700

Num. heavy atoms : 38

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.430

Num. rotatable bonds : 8

Num. H-bond acceptors : 5

Num. H-bond donors : 4

Molar Refractivity : 157.140

Plasma TPSA : 108.560

Lipophilicity

Log P_o/w (iLOGP) : 4.140

Log P_o/w (XLOGP3) : 4.780

Log P_o/w (WLOGP) : 2.170

Log P_o/w (MLOGP) : 1.750

Log P_o/w (SILICOS-IT) : 3.540

Consensus Log P_o/w : 3.280

Water Solubility

Log S (ESOL) : -5.720

Solubility : 9.94E-04 mg/ml; 1.91E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.790

Solubility : 8.42E-05 mg/ml; 1.62E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -8.060

Solubility : 4.50E-06 mg/ml; 8.65E-09 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 80.049

BBB permeant : -0.485

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : Yes

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.744

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