3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Details

• Internal ID: 65612be8-c8d8-4f1c-b624-43078ea0c1e6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@@H]([C@@H](CO5)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
• InChI: InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)31(46-10)47-13-6-14(35)18-16(7-13)48-27(11-2-4-12(34)5-3-11)28(22(18)40)50-32-29(24(42)21(39)17(8-33)49-32)51-30-25(43)20(38)15(36)9-45-30/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3/t10-,15-,17+,19+,20-,21+,23+,24-,25-,26-,29-,30-,31+,32+/m1/s1
• InChI Key: DXIHKRRIIAWHMF-PVAVFKAISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₁₉
• Molecular Weight: 726.60 g/mol
• Exact Mass: 726.20072898 g/mol
• Topological Polar Surface Area (TPSA): 304.00 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	99.67%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.47%	91.49%
CHEMBL2581	P07339	Cathepsin D	98.17%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.55%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.53%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.64%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.52%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.47%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.41%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	90.81%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.94%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.96%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.28%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.46%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.41%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.34%	95.78%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.14%	95.83%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.05%	93.10%
CHEMBL4208	P20618	Proteasome component C5	84.74%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.40%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.03%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.17%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.12%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.11%	95.89%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.26%	80.33%

Plants that contains it

• Lathyrus odoratus

Cross-Links

• PubChem: 162855252
• LOTUS: LTS0084572
• wikiData: Q104991016