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

Details

• Internal ID: 2cfd6ce4-5365-4911-8660-735c87e98d26
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(CO7)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=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C38H48O24/c1-11-21(43)26(48)30(52)35(56-11)55-10-19-24(46)28(50)34(62-36-29(51)22(44)16(42)9-54-36)38(60-19)61-33-25(47)20-15(41)6-14(57-37-31(53)27(49)23(45)18(8-39)59-37)7-17(20)58-32(33)12-2-4-13(40)5-3-12/h2-7,11,16,18-19,21-24,26-31,34-46,48-53H,8-10H2,1H3/t11-,16+,18+,19+,21-,22-,23+,24+,26+,27-,28-,29+,30+,31+,34+,35+,36-,37+,38-/m0/s1
• InChI Key: IWAJFLCECYKROM-HAZRIAMFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈O₂₄
• Molecular Weight: 888.80 g/mol
• Exact Mass: 888.25355239 g/mol
• Topological Polar Surface Area (TPSA): 383.00 Ų
• XlogP: -4.30

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	99.74%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.48%	91.49%
CHEMBL2581	P07339	Cathepsin D	98.14%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.70%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.74%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.50%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.68%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.86%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.84%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.76%	95.64%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.67%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.63%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.74%	85.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.82%	97.36%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.34%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.24%	95.78%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.86%	93.10%
CHEMBL226	P30542	Adenosine A1 receptor	84.57%	95.93%
CHEMBL4208	P20618	Proteasome component C5	84.05%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.93%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.03%	94.45%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.49%	80.33%
CHEMBL242	Q92731	Estrogen receptor beta	82.17%	98.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.12%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.51%	95.89%

Plants that contains it

• Hosta ventricosa

Cross-Links

• PubChem: 162914684
• LOTUS: LTS0083144
• wikiData: Q105121429