CID 139589038

Details

• Internal ID: 7c648664-3441-45a9-b481-85796e7df624
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• SMILES (Canonical): C#CC#CC=C=CC1C(O1)C(C=CC2CCC(=O)O2)O
• SMILES (Isomeric): C#CC#CC=C=C[C@@H]1[C@H](O1)[C@H](/C=C\[C@H]2CCC(=O)O2)O
• InChI: InChI=1S/C16H14O4/c1-2-3-4-5-6-7-14-16(20-14)13(17)10-8-12-9-11-15(18)19-12/h1,5,7-8,10,12-14,16-17H,9,11H2/b10-8-/t6?,12-,13-,14+,16+/m0/s1
• InChI Key: ZPSFNGKZHJLCME-NUUVNYGUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₄
• Molecular Weight: 270.28 g/mol
• Exact Mass: 270.08920892 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 0.40

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	96.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.84%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.83%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.88%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.12%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.75%	99.23%
CHEMBL2581	P07339	Cathepsin D	81.50%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.06%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	81.04%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.47%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589038
• LOTUS: LTS0216142
• wikiData: Q105381156