Phytochemical Database for Neurological Disease

Phytochemical Name : Isodesacetyluvaricin

Pubchem CID : 44591854

Molecular formula: C37H66O6

Molecular weight : 606.900

Canonical SMILES : CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O

Synonymes : Isodesacetyluvaricin|CHEMBL484529

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C37H66O6

Molecular weight (g/mol) : 606.900

Num. heavy atoms : 43

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.920

Num. rotatable bonds : 25

Num. H-bond acceptors : 6

Num. H-bond donors : 2

Molar Refractivity : 178.940

Plasma TPSA : 85.220

Lipophilicity

Log P_o/w (iLOGP) : 7.550

Log P_o/w (XLOGP3) : 11.230

Log P_o/w (WLOGP) : 8.890

Log P_o/w (MLOGP) : 4.610

Log P_o/w (SILICOS-IT) : 10.000

Consensus Log P_o/w : 8.460

Water Solubility

Log S (ESOL) : -9.030

Solubility : 5.69E-07 mg/ml; 9.38E-10 mol/l

Class : Poorly soluble

Log S (Ali) : -12.990

Solubility : 6.15E-11 mg/ml; 1.01E-13 mol/l

Class : Insoluble

Log S (SILICOS-IT) : -8.830

Solubility : 9.06E-07 mg/ml; 1.49E-09 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 86.001

BBB permeant : -0.468

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) : -2.729

Druglikeness

Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty alcohols

Parent Level 1 : Annonaceous acetogenins