(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 9d5f1eec-8888-4829-893e-878e88b4d6dc
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C34H40O20/c1-11-21(37)23(39)27(43)32(49-11)48-10-19-22(38)25(41)30(54-33-28(44)24(40)26(42)29(53-33)31(45)46)34(52-19)50-14-7-15(35)20-16(36)9-17(51-18(20)8-14)12-3-5-13(47-2)6-4-12/h3-9,11,19,21-30,32-35,37-44H,10H2,1-2H3,(H,45,46)/t11-,19+,21-,22+,23+,24-,25-,26-,27+,28+,29-,30+,32+,33-,34+/m0/s1
• InChI Key: HAHATWZTPFFMJI-NGUXHJNGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₀O₂₀
• Molecular Weight: 768.70 g/mol
• Exact Mass: 768.21129366 g/mol
• Topological Polar Surface Area (TPSA): 310.00 Ų
• XlogP: -1.80

Synonyms

• HY-N12030
• CS-0890708

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	99.68%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.67%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.72%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.06%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.98%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.86%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.48%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.10%	97.36%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.78%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.48%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.16%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	91.77%	87.67%
CHEMBL3194	P02766	Transthyretin	90.91%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.31%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.13%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	88.04%	93.31%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.93%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.71%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.74%	91.71%
CHEMBL4208	P20618	Proteasome component C5	83.52%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.10%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.74%	95.89%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.69%	83.57%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.74%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.64%	95.89%

Plants that contains it

• Robinia pseudoacacia

Cross-Links

• PubChem: 101497870
• LOTUS: LTS0217204
• wikiData: Q105024881