2-[(1R,2R)-2-acetyl-1-propan-2-ylcyclopropyl]acetic acid

Details

• Internal ID: a8d368d8-cd08-48fc-b2f3-5c3f66577c53
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 2-[(1R,2R)-2-acetyl-1-propan-2-ylcyclopropyl]acetic acid
• SMILES (Canonical): CC(C)C1(CC1C(=O)C)CC(=O)O
• SMILES (Isomeric): CC(C)[C@@]1(C[C@H]1C(=O)C)CC(=O)O
• InChI: InChI=1S/C10H16O3/c1-6(2)10(5-9(12)13)4-8(10)7(3)11/h6,8H,4-5H2,1-3H3,(H,12,13)/t8-,10+/m0/s1
• InChI Key: KHQMPLDSNBIPLK-WCBMZHEXSA-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: 1.00

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	97.58%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.61%	90.17%
CHEMBL2581	P07339	Cathepsin D	90.37%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.18%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	86.91%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.62%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.43%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.67%	96.47%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.36%	96.38%

Plants that contains it

• Achillea fragrantissima
• Brocchia cinerea
• Seriphidium herba-alba

Cross-Links

• PubChem: 12444318
• LOTUS: LTS0026158
• wikiData: Q105141287