Phytochemical Database for Neurological Disease

Phytochemical Name : (-)-Bisparthenolidine

Pubchem CID : 6442802

Molecular formula: C30H43NO6

Molecular weight : 513.700

Canonical SMILES : CC1=CCCC2(C(O2)C3C(CC1)C(C(=O)O3)CNCC4C5CCC(=CCCC6(C(C5OC4=O)O6)C)C)C

Synonymes : (-)-bisparthenolidine|112078-76-9

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C30H43NO6

Molecular weight (g/mol) : 513.700

Num. heavy atoms : 37

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.800

Num. rotatable bonds : 4

Num. H-bond acceptors : 7

Num. H-bond donors : 1

Molar Refractivity : 140.310

Plasma TPSA : 89.690

Lipophilicity

Log P_o/w (iLOGP) : 3.880

Log P_o/w (XLOGP3) : 3.710

Log P_o/w (WLOGP) : 4.250

Log P_o/w (MLOGP) : 3.150

Log P_o/w (SILICOS-IT) : 4.330

Consensus Log P_o/w : 3.870

Water Solubility

Log S (ESOL) : -5.100

Solubility : 4.10E-03 mg/ml; 7.98E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -5.280

Solubility : 2.67E-03 mg/ml; 5.19E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.120

Solubility : 3.85E-03 mg/ml; 7.50E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.983

BBB permeant : -0.475

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) : -2.771

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Terpene lactones

Parent Level 1 : Sesquiterpene lactones