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

Details

• Internal ID: 2703b8c9-43fd-4a94-bb06-e545c9af9f34
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-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)C)OC5C(C(CO5)(CO)O)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)C)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
• InChI: InChI=1S/C32H38O18/c1-11-19(36)21(38)23(40)29(45-11)47-15-7-16(35)18-17(8-15)48-26(13-3-5-14(34)6-4-13)27(20(18)37)50-30-24(41)22(39)25(12(2)46-30)49-31-28(42)32(43,9-33)10-44-31/h3-8,11-12,19,21-25,28-31,33-36,38-43H,9-10H2,1-2H3/t11-,12-,19-,21+,22-,23+,24+,25-,28-,29-,30-,31-,32+/m0/s1
• InChI Key: ACJZLOBTPAETBY-LJIYXCCWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₁₈
• Molecular Weight: 710.60 g/mol
• Exact Mass: 710.20581436 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: -1.30

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	99.56%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.23%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.31%	94.00%
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.80%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.24%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.54%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.90%	97.09%
CHEMBL242	Q92731	Estrogen receptor beta	87.86%	98.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.58%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.43%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.32%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.13%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.99%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.60%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.50%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.95%	95.93%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	85.52%	96.69%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.39%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.28%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.77%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.40%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.18%	95.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.72%	92.94%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.49%	97.53%
CHEMBL4530	P00488	Coagulation factor XIII	82.17%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.48%	100.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.16%	95.53%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.99%	94.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.45%	93.10%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.11%	95.71%

Plants that contains it

• Chenopodium album
• Chenopodium murale
• Cinnamomum osmophloeum

Cross-Links

• PubChem: 101021023
• LOTUS: LTS0119066
• wikiData: Q104909138