(3R,4R,5S)-5-[(1S,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methyl-4-(3-oxobutyl)oxolan-2-one

Details

• Internal ID: f5a16b94-120b-4724-992d-81c397722abb
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3R,4R,5S)-5-[(1S,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methyl-4-(3-oxobutyl)oxolan-2-one
• SMILES (Canonical): CC1C(C(OC1=O)C2C(=O)C=CC2(C)O)CCC(=O)C
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](OC1=O)[C@@H]2C(=O)C=C[C@@]2(C)O)CCC(=O)C
• InChI: InChI=1S/C15H20O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,9-10,12-13,19H,4-5H2,1-3H3/t9-,10-,12+,13+,15-/m1/s1
• InChI Key: GYUDBKZPWJSHBH-RDIPKWCJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 0.20

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	95.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.41%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.26%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.62%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.84%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.78%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.73%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.32%	94.45%

Plants that contains it

• Tanacetum parthenium

Cross-Links

• PubChem: 162842017
• LOTUS: LTS0131033
• wikiData: Q105024172