14-Methyl-5-oxo-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-14-carboxylic acid

Details

• Internal ID: 2acc54d4-8138-423b-8386-d0263f591680
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 14-methyl-5-oxo-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-14-carboxylic acid
• SMILES (Canonical): CC1(C2CCC3C24CC1CC=C4C(=O)OC3)C(=O)O
• SMILES (Isomeric): CC1(C2CCC3C24CC1CC=C4C(=O)OC3)C(=O)O
• InChI: InChI=1S/C15H18O4/c1-14(13(17)18)8-2-4-10-12(16)19-7-9-3-5-11(14)15(9,10)6-8/h4,8-9,11H,2-3,5-7H2,1H3,(H,17,18)
• InChI Key: DRUHGGPFJWGIQH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.50%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.57%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	88.98%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.61%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.96%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.15%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.69%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.53%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.49%	99.23%

Plants that contains it

• Jungia stuebelii

Cross-Links

• PubChem: 162924318
• LOTUS: LTS0102019
• wikiData: Q104987652