2-[2-Formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid

Details

• Internal ID: c525c06d-17c1-4aea-8e8a-533718ed7480
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 2-[2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid
• SMILES (Canonical): CC1CCC(C(C1CCC(=O)C)C=O)C(=C)C(=O)O
• SMILES (Isomeric): CC1CCC(C(C1CCC(=O)C)C=O)C(=C)C(=O)O
• InChI: InChI=1S/C15H22O4/c1-9-4-6-13(11(3)15(18)19)14(8-16)12(9)7-5-10(2)17/h8-9,12-14H,3-7H2,1-2H3,(H,18,19)
• InChI Key: ZUVZYHLJLPPRFY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 1.80

Synonyms

• 137288-61-0

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	94.85%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	90.19%	91.19%
CHEMBL1951	P21397	Monoamine oxidase A	87.47%	91.49%
CHEMBL2581	P07339	Cathepsin D	84.52%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.17%	96.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.51%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.92%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.03%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.90%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.53%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.10%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.07%	97.09%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 73097275
• LOTUS: LTS0100905
• wikiData: Q105384147