(E,3R)-6-oxo-3-propan-2-ylhept-4-enoic acid

Details

• Internal ID: 4139fcab-998e-4822-ac49-3d441d117e90
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: (E,3R)-6-oxo-3-propan-2-ylhept-4-enoic acid
• SMILES (Canonical): CC(C)C(CC(=O)O)C=CC(=O)C
• SMILES (Isomeric): CC(C)[C@@H](CC(=O)O)/C=C/C(=O)C
• InChI: InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h4-5,7,9H,6H2,1-3H3,(H,12,13)/b5-4+/t9-/m1/s1
• InChI Key: UPLYFEVRLSBCHR-XNPJLODASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.30

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
CHEMBL2581	P07339	Cathepsin D	93.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.49%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.18%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.15%	94.45%
CHEMBL3776	Q14790	Caspase-8	82.92%	97.06%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.61%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.47%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.98%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.41%	90.17%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 162925594
• LOTUS: LTS0174824
• wikiData: Q105276868