[(3aR,4R,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate

Details

• Internal ID: cfe7450a-f6f1-4fec-8435-fb23cf708454
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: [(3aR,4R,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
• InChI: InChI=1S/C17H18O6/c1-7-4-12(22-9(3)19)14-8(2)17(21)23-16(14)15-10(6-18)5-11(20)13(7)15/h5,12,14-16,18H,2,4,6H2,1,3H3/t12-,14-,15+,16+/m1/s1
• InChI Key: FTYXVXCMXAENOM-OJLVUWQFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: -0.10

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.74%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.58%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.91%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.43%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.00%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.76%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.45%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.86%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	80.52%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.27%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.12%	95.89%

Plants that contains it

• Launaea mucronata

Cross-Links

• PubChem: 101683456
• LOTUS: LTS0190689
• wikiData: Q105001469