(2R)-2-[(5S)-3,8-dimethyl-1-oxo-6,7-dihydro-5H-azulen-5-yl]propanoic acid

Details

• Internal ID: eaf99a48-c773-437d-974a-32f6b24c6bcf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2R)-2-[(5S)-3,8-dimethyl-1-oxo-6,7-dihydro-5H-azulen-5-yl]propanoic acid
• SMILES (Canonical): CC1=C2C(=CC(CC1)C(C)C(=O)O)C(=CC2=O)C
• SMILES (Isomeric): CC1=C2C(=C[C@H](CC1)[C@@H](C)C(=O)O)C(=CC2=O)C
• InChI: InChI=1S/C15H18O3/c1-8-4-5-11(10(3)15(17)18)7-12-9(2)6-13(16)14(8)12/h6-7,10-11H,4-5H2,1-3H3,(H,17,18)/t10-,11+/m1/s1
• InChI Key: YRMFMPDLOYHGGH-MNOVXSKESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.70

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.43%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.26%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.79%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.16%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.78%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.21%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.98%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.90%	96.47%

Plants that contains it

• Artemisia absinthium

Cross-Links

• PubChem: 92301705
• LOTUS: LTS0071114
• wikiData: Q105352893