Phytochemical Database for Neurological Disease

Phytochemical Name : (1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

Pubchem CID : 70698160

Molecular formula: C23H34O4

Molecular weight : 374.500

Canonical SMILES : CCC1C2CCCCC3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C

Synonymes : CHEBI:69384|Q27137723

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C23H34O4

Molecular weight (g/mol) : 374.500

Num. heavy atoms : 27

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.910

Num. rotatable bonds : 2

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 104.670

Plasma TPSA : 52.600

Lipophilicity

Log P_o/w (iLOGP) : 3.510

Log P_o/w (XLOGP3) : 5.590

Log P_o/w (WLOGP) : 4.210

Log P_o/w (MLOGP) : 4.370

Log P_o/w (SILICOS-IT) : 3.390

Consensus Log P_o/w : 4.210

Water Solubility

Log S (ESOL) : -5.550

Solubility : 1.05E-03 mg/ml; 2.81E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.460

Solubility : 1.31E-04 mg/ml; 3.50E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -3.380

Solubility : 1.57E-01 mg/ml; 4.19E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.287

BBB permeant : 0.035

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 : Yes

Log Kp (skin permeation) : -3.634

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Lactones

Subclass : Gamma butyrolactones

Parent Level 1 : Gamma butyrolactones