3-Dodec-11-ynylidene-4-hydroxy-5-methyloxolan-2-one

Details

• Internal ID: 4eb04117-410c-44f9-8ff7-6389558ad105
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-dodec-11-ynylidene-4-hydroxy-5-methyloxolan-2-one
• SMILES (Canonical): CC1C(C(=CCCCCCCCCCC#C)C(=O)O1)O
• SMILES (Isomeric): CC1C(C(=CCCCCCCCCCC#C)C(=O)O1)O
• InChI: InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,13-14,16,18H,4-12H2,2H3
• InChI Key: ZOHSBTYPSYCTIC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.60

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
CHEMBL2581	P07339	Cathepsin D	93.94%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.82%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.98%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.90%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.45%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.67%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.61%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.89%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.97%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	84.02%	89.63%

Plants that contains it

• Cinnamomum kotoense
• Lindera communis
• Litsea akoensis
• Machilus wangchiana

Cross-Links

• PubChem: 73097479
• LOTUS: LTS0238715
• wikiData: Q105380485