Phytochemical Database for Neurological Disease

Phytochemical Name : Shikonofuran C

Pubchem CID : 5321288

Molecular formula: C21H26O5

Molecular weight : 358.400

Canonical SMILES : CC(C)CC(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O

Synonymes : Shikonofuran C|CHEMBL1946217|BDBM50363752|85022-64-6

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H26O5

Molecular weight (g/mol) : 358.400

Num. heavy atoms : 26

Num. arom. heavy atoms : 11

Fraction Csp3 : 0.380

Num. rotatable bonds : 8

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 102.040

Plasma TPSA : 79.900

Lipophilicity

Log P_o/w (iLOGP) : 3.800

Log P_o/w (XLOGP3) : 4.890

Log P_o/w (WLOGP) : 5.020

Log P_o/w (MLOGP) : 2.360

Log P_o/w (SILICOS-IT) : 4.650

Consensus Log P_o/w : 4.140

Water Solubility

Log S (ESOL) : -4.930

Solubility : 4.23E-03 mg/ml; 1.18E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.300

Solubility : 1.78E-04 mg/ml; 4.97E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.170

Solubility : 2.43E-03 mg/ml; 6.79E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 88.917

BBB permeant : -0.356

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.746

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenols

Subclass : Benzenediols

Parent Level 1 : Hydroquinones