[(2R,3S,4R,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

Details

• Internal ID: ac9c57ed-9a76-4cf3-86e5-1b3083033614
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2R,3S,4R,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
• SMILES (Canonical): CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
• SMILES (Isomeric): CC(C)([C@@H]1CCC(=CC1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
• InChI: InChI=1S/C31H34O13/c1-31(2,40)16-7-3-15(4-8-16)29(39)41-13-21-23(35)25(37)26(38)30(43-21)44-28-24(36)22-19(34)11-18(33)12-20(22)42-27(28)14-5-9-17(32)10-6-14/h3,5-6,9-12,16,21,23,25-26,30,32-35,37-38,40H,4,7-8,13H2,1-2H3/t16-,21+,23+,25+,26-,30-/m0/s1
• InChI Key: XJYKKSWBSUUWAV-DQKUAYAGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₄O₁₃
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.19994113 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 2.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.93%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.84%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.50%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	95.00%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.56%	94.00%
CHEMBL220	P22303	Acetylcholinesterase	93.03%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	91.99%	95.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.77%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.83%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.73%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	88.08%	92.50%
CHEMBL1951	P21397	Monoamine oxidase A	87.02%	91.49%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.97%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.09%	95.89%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.74%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.28%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.53%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.40%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.09%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.90%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.90%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.67%	99.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.59%	90.93%

Plants that contains it

• Eucalyptus cypellocarpa
• Eucalyptus resinifera

Cross-Links

• PubChem: 154497787
• LOTUS: LTS0137411
• wikiData: Q105329328