3-Oxo-octanoic acid (2-oxo-tetrahydro-furan-3-YL)-amide

Details

• Internal ID: 7b4b71c2-a303-40ae-b3bf-7b53ff1ad3a9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: 3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide
• SMILES (Canonical): CCCCCC(=O)CC(=O)NC1CCOC1=O
• SMILES (Isomeric): CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
• InChI: InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1
• InChI Key: FXCMGCFNLNFLSH-JTQLQIEISA-N
• Popularity: 68 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₉NO₄
• Molecular Weight: 241.28 g/mol
• Exact Mass: 241.13140809 g/mol
• Topological Polar Surface Area (TPSA): 72.50 Ų
• XlogP: 1.90

Synonyms

• N-(3-Oxooctanoyl)-L-homoserine lactone
• 3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide
• N-3-oxo-octanoyl-L-Homoserine lactone
• 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE
• N-(3-Oxooctanoyl)homoserine lactone
• N-(beta-Oxooctan-1-oyl)homoserine lactone
• CHEMBL463321
• Octanamide, 3-oxo-N-[(3S)-tetrahydro-2-oxo-3-furanyl]-
• N-(3-oxo-octanoyl)-homoserine lactone
• OOHL
• Aai-OOHL
• CF1, A. Tumefaciens
• N-(beta-Ketooctanoyl)-L-hsl
• Conjugation factor 1, agrobacterium
• MFCD08277025
• N-(3-Oxo-octanoyl)-L-homoserine lactone
• 3-oxo-C8-HSL
• AI-1 (A. tumefaciens)
• N-(beta-Oxooctan-1-oyl)-L-homoserine lactone
• AAI-1
• N-(3-OXO-OCTANAL-1-YL)-HOMOSERINE LACTONE
• SCHEMBL1080050
• autoinducer 1 (A. tumefaciens)
• DTXSID60163802
• FXCMGCFNLNFLSH-JTQLQIEISA-N
• BDBM50351511
• LMFA08030004
• DB08081
• N-beta-oxo-octanoyl-L-Homoserine lactone
• PD004806
• HY-108700
• CS-0030129
• J-008413
• 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide
• Q27097310
• 3-Oxo-N-[(3S)-tetrahydro-2-oxo-3-furanyl]octanamide
• Z3301590447
• Octanamide, 3-oxo-N-(tetrahydro-2-oxo-3-furanyl)-, (S)-
• N-(3-Oxooctanoyl)-L-homoserine lactone, >=97% (HPLC), white powder

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	95.82%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.07%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.12%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.97%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	90.76%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.03%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.92%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.09%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.01%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.80%	96.77%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.44%	94.66%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.67%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.54%	97.09%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.00%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127293
• LOTUS: LTS0177176
• wikiData: Q27097310