(3R)-6,8-dihydroxy-3-(10-oxoundecyl)-3,4-dihydroisochromen-1-one

Details

• Internal ID: f1bb5b91-8538-4388-bbf0-db9e45104508
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3R)-6,8-dihydroxy-3-(10-oxoundecyl)-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C20H28O5/c1-14(21)9-7-5-3-2-4-6-8-10-17-12-15-11-16(22)13-18(23)19(15)20(24)25-17/h11,13,17,22-23H,2-10,12H2,1H3/t17-/m1/s1
• InChI Key: AXMCVPFXFTXQER-QGZVFWFLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 5.20

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	99.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.24%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.21%	99.17%
CHEMBL217	P14416	Dopamine D2 receptor	92.78%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.89%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.24%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.68%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.04%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.14%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.44%	99.23%

Plants that contains it

• Ononis pubescens

Cross-Links

• PubChem: 162942482
• LOTUS: LTS0135925
• wikiData: Q104920642