3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Details

• Internal ID: 338f070e-deec-4bb3-82f7-3f0150241196
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
• InChI: InChI=1S/C36H42O23/c1-11-22(43)28(49)33(59-35-30(51)26(47)23(44)17(9-37)56-35)36(53-11)58-32-25(46)21-15(39)6-14(7-16(21)55-31(32)12-2-4-13(38)5-3-12)54-34-29(50)27(48)24(45)18(57-34)10-52-20(42)8-19(40)41/h2-7,11,17-18,22-24,26-30,33-39,43-45,47-51H,8-10H2,1H3,(H,40,41)/t11-,17+,18+,22-,23+,24+,26-,27-,28+,29+,30+,33+,34+,35-,36-/m0/s1
• InChI Key: QXKGSCLOHKRXKD-NKJOLFHKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₂O₂₃
• Molecular Weight: 842.70 g/mol
• Exact Mass: 842.21168758 g/mol
• Topological Polar Surface Area (TPSA): 368.00 Ų
• XlogP: -2.50

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	99.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.52%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.33%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.14%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.85%	85.14%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.43%	95.64%
CHEMBL220	P22303	Acetylcholinesterase	94.18%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.93%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.58%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.29%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.77%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.30%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.00%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.54%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.46%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.67%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.83%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.01%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.19%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.84%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.58%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.18%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.04%	91.19%

Plants that contains it

• Crocus chrysanthus

Cross-Links

• PubChem: 101036571
• LOTUS: LTS0032502
• wikiData: Q105229657