(4S,5S)-5-(3-methoxy-2-methyl-5-oxocyclopenten-1-yl)-3-methylidene-4-(3-oxobutyl)oxolan-2-one

Details

• Internal ID: d960d66d-4768-43fd-94fc-9458ff65da64
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (4S,5S)-5-(3-methoxy-2-methyl-5-oxocyclopenten-1-yl)-3-methylidene-4-(3-oxobutyl)oxolan-2-one
• SMILES (Canonical): CC1=C(C(=O)CC1OC)C2C(C(=C)C(=O)O2)CCC(=O)C
• SMILES (Isomeric): CC1=C(C(=O)CC1OC)[C@@H]2[C@H](C(=C)C(=O)O2)CCC(=O)C
• InChI: InChI=1S/C16H20O5/c1-8(17)5-6-11-9(2)16(19)21-15(11)14-10(3)13(20-4)7-12(14)18/h11,13,15H,2,5-7H2,1,3-4H3/t11-,13?,15-/m0/s1
• InChI Key: YMBVLYVGHGDKHO-BJLZJLDMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 0.00

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.77%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.20%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.09%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.98%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.52%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.33%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.17%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.36%	94.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.19%	96.09%

Plants that contains it

• Tanacetum cilicicum

Cross-Links

• PubChem: 14527156
• LOTUS: LTS0165269
• wikiData: Q105350444