Phytochemical Database for Neurological Disease

Phytochemical Name : Jubanine A

Pubchem CID : 101316794

Molecular formula: C40H49N5O6

Molecular weight : 695.800

Canonical SMILES : CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N(C)C)OC

Synonymes : Jubanine A|60375-07-7

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C40H49N5O6

Molecular weight (g/mol) : 695.800

Num. heavy atoms : 51

Num. arom. heavy atoms : 18

Fraction Csp3 : 0.400

Num. rotatable bonds : 11

Num. H-bond acceptors : 7

Num. H-bond donors : 3

Molar Refractivity : 207.530

Plasma TPSA : 129.310

Lipophilicity

Log P_o/w (iLOGP) : 4.310

Log P_o/w (XLOGP3) : 5.540

Log P_o/w (WLOGP) : 2.320

Log P_o/w (MLOGP) : 1.640

Log P_o/w (SILICOS-IT) : 4.090

Consensus Log P_o/w : 3.580

Water Solubility

Log S (ESOL) : -7.050

Solubility : 6.24E-05 mg/ml; 8.96E-08 mol/l

Class : Poorly soluble

Log S (Ali) : -8.020

Solubility : 6.71E-06 mg/ml; 9.65E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -9.610

Solubility : 1.70E-07 mg/ml; 2.45E-10 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 77.182

BBB permeant : -0.559

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) : -2.735

Druglikeness

Bioavailability Score : 0.170

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