[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate

Details

• Internal ID: 145dc1bd-ce67-4649-89ff-711fa1cd0a3c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
• SMILES (Canonical): CC(CCC=C(C)C=O)CCOC(=O)CC(C)CCC=C(C)C=O
• SMILES (Isomeric): C[C@@H](CC/C=C(\C)/C=O)CCOC(=O)C[C@@H](C)CC/C=C(\C)/C=O
• InChI: InChI=1S/C20H32O4/c1-16(7-5-9-18(3)14-21)11-12-24-20(23)13-17(2)8-6-10-19(4)15-22/h9-10,14-17H,5-8,11-13H2,1-4H3/b18-9+,19-10+/t16-,17-/m0/s1
• InChI Key: SOBOYKNHEAFZOH-FUXIIWMQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 4.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.35%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.66%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.16%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.79%	89.34%
CHEMBL2581	P07339	Cathepsin D	85.95%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.57%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	80.91%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.86%	89.50%

Plants that contains it

• Chamaecyparis obtusa

Cross-Links

• PubChem: 12047373
• LOTUS: LTS0021820
• wikiData: Q105256831