Limnophilaspiroketone

Details

• Internal ID: 8ed503e0-cb03-4afc-8d17-ce1555888ff1
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: methyl (5S,9R)-9-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxy-4,6-dioxo-1-oxaspiro[4.4]nona-2,7-diene-9-carboxylate
• InChI: InChI=1S/C18H16O9/c1-24-13-14(21)18(17(23,15(13)25-2)16(22)26-3)12(20)8-11(27-18)9-4-6-10(19)7-5-9/h4-8,19,23H,1-3H3/t17-,18-/m0/s1
• InChI Key: PDQUFOPZEHNTQQ-ROUUACIJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₉
• Molecular Weight: 376.30 g/mol
• Exact Mass: 376.07943208 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 0.40

Synonyms

• CHEMBL512128

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	97.96%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.40%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.14%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.66%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.60%	86.33%
CHEMBL1944	P08473	Neprilysin	86.10%	92.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.32%	94.45%
CHEMBL2535	P11166	Glucose transporter	83.33%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.11%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.81%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.31%	97.28%
CHEMBL4208	P20618	Proteasome component C5	80.48%	90.00%

Plants that contains it

• Limnophila geoffrayi

Cross-Links

• PubChem: 11428821
• LOTUS: LTS0120889
• wikiData: Q105206690