Phytochemical Database for Neurological Disease

Phytochemical Name : Sambacein I

Pubchem CID : 101942514

Molecular formula: C37H50O13

Molecular weight : 702.800

Canonical SMILES : CC=C(C=O)C(CC=O)CC(=O)OCC1C(C(CC1C(CO)COC(=O)CC(CC=O)C(=CC)C=O)OC(=O)CC(CC=O)C(=CC)C=O)C

Synonymes : Sambacein I|208170-76-7

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C37H50O13

Molecular weight (g/mol) : 702.800

Num. heavy atoms : 50

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.590

Num. rotatable bonds : 28

Num. H-bond acceptors : 13

Num. H-bond donors : 1

Molar Refractivity : 182.650

Plasma TPSA : 201.550

Lipophilicity

Log P_o/w (iLOGP) : 2.850

Log P_o/w (XLOGP3) : 0.230

Log P_o/w (WLOGP) : 3.090

Log P_o/w (MLOGP) : 0.030

Log P_o/w (SILICOS-IT) : 7.460

Consensus Log P_o/w : 2.730

Water Solubility

Log S (ESOL) : -2.490

Solubility : 2.25E+00 mg/ml; 3.21E-03 mol/l

Class : Soluble

Log S (Ali) : -4.020

Solubility : 6.67E-02 mg/ml; 9.50E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.740

Solubility : 1.28E-01 mg/ml; 1.82E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 62.068

BBB permeant : -2.366

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) : -2.735

Druglikeness

Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Monoterpenoids

Parent Level 1 : Monocyclic monoterpenoids