(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(3-hydroxy-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: 1d56082e-68ed-439e-b5cb-4bfc6265b2ca
• 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-(3-hydroxy-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)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)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/C34H40O21/c1-10-21(38)23(40)27(44)32(50-10)49-9-19-22(39)25(42)30(55-33-28(45)24(41)26(43)29(54-33)31(46)47)34(53-19)51-12-6-14(36)20-15(37)8-17(52-18(20)7-12)11-3-4-16(48-2)13(35)5-11/h3-8,10,19,21-30,32-36,38-45H,9H2,1-2H3,(H,46,47)/t10-,19+,21-,22+,23+,24-,25-,26-,27+,28+,29-,30+,32+,33-,34+/m0/s1
• InChI Key: SLECFTJJACJAJE-ZGWOCCEWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₀O₂₁
• Molecular Weight: 784.70 g/mol
• Exact Mass: 784.20620828 g/mol
• Topological Polar Surface Area (TPSA): 331.00 Ų
• XlogP: -2.20

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
CHEMBL1951	P21397	Monoamine oxidase A	99.69%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.00%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.31%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.21%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.10%	94.00%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.56%	85.14%
CHEMBL3194	P02766	Transthyretin	94.79%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.21%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.29%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.55%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.98%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.62%	81.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.59%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.40%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.30%	95.78%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.85%	83.57%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.70%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.75%	95.89%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.38%	87.67%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.96%	86.92%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.53%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.25%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.09%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.99%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	80.45%	93.31%

Plants that contains it

• Robinia pseudoacacia

Cross-Links

• PubChem: 101497868
• LOTUS: LTS0059289
• wikiData: Q105255234