Phytochemical Database for Neurological Disease

Phytochemical Name : Cyclokoreanine B

Pubchem CID : 101603243

Molecular formula: C27H46N2O

Molecular weight : 414.700

Canonical SMILES : CC(C1C(CC2(C1(C=CC34C2CCC5C3(C4)CCC(C5(C)C)N(C)C)C)C)O)NC

Synonymes : Cyclokoreanine B|10413-97-5

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C27H46N2O

Molecular weight (g/mol) : 414.700

Num. heavy atoms : 30

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.250

Num. rotatable bonds : 3

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 117.180

Plasma TPSA : 80.920

Lipophilicity

Log P_o/w (iLOGP) : 3.610

Log P_o/w (XLOGP3) : 6.550

Log P_o/w (WLOGP) : 5.700

Log P_o/w (MLOGP) : 3.830

Log P_o/w (SILICOS-IT) : 5.500

Consensus Log P_o/w : 5.040

Water Solubility

Log S (ESOL) : -6.180

Solubility : 2.51E-04 mg/ml; 6.60E-07 mol/l

Class : Poorly soluble

Log S (Ali) : -8.050

Solubility : 3.41E-06 mg/ml; 8.96E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.200

Solubility : 2.41E-03 mg/ml; 6.34E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 89.165

BBB permeant : 0.207

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : Yes

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.894

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Triterpenoids

Parent Level 1 : Triterpenoids