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

Details

• Internal ID: 180a1355-065a-4cfd-a1cc-14b3362f8bc7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: (2S,3R)-3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)C)O)O)O)C7=CC=C(C=C7)O)CO)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)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3O[C@@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)C7=CC=C(C=C7)O)CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C39H52O24/c1-11-21(43)26(48)30(52)36(56-11)55-10-19-24(46)28(50)32(54)38(61-19)63-35-29(51)23(45)18(9-40)60-39(35)62-34-25(47)20-16(42)7-15(58-37-31(53)27(49)22(44)12(2)57-37)8-17(20)59-33(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-46,48-54H,9-10H2,1-2H3/t11-,12-,18-,19+,21-,22-,23-,24+,26+,27+,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38-,39+/m0/s1
• InChI Key: GMDZFUKVBZVTQN-AXZJEBJDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₂O₂₄
• Molecular Weight: 904.80 g/mol
• Exact Mass: 904.28485252 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	99.61%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.11%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.38%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.38%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	93.82%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.44%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.73%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.61%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.05%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.65%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	89.13%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.00%	97.36%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.47%	99.15%
CHEMBL4208	P20618	Proteasome component C5	85.88%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.48%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.12%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.54%	93.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.21%	95.89%

Plants that contains it

• Styphnolobium japonicum

Cross-Links

• PubChem: 163186225
• LOTUS: LTS0159810
• wikiData: Q105011711