5,6-dihydroxy-2-(4-methoxyphenyl)-7-[(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]oxychromen-4-one

Details

• Internal ID: bd0acf34-5a80-4222-8707-cc6e6ee50c79
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5,6-dihydroxy-2-(4-methoxyphenyl)-7-[(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]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)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(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C28H32O15/c1-10-19(30)23(34)25(36)27(40-10)39-9-17-21(32)24(35)26(37)28(43-17)42-16-8-15-18(22(33)20(16)31)13(29)7-14(41-15)11-3-5-12(38-2)6-4-11/h3-8,10,17,19,21,23-28,30-37H,9H2,1-2H3/t10-,17+,19-,21+,23+,24-,25-,26+,27+,28+/m0/s1
• InChI Key: OKVABSGDPIQROZ-KUECHZNESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₅
• Molecular Weight: 608.50 g/mol
• Exact Mass: 608.17412031 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: -0.80

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	99.53%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	98.39%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.67%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.52%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.76%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.46%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.19%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.65%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.62%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	90.12%	91.49%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.43%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.18%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.86%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	88.46%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.39%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.58%	95.89%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.51%	81.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.00%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.79%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.27%	90.71%
CHEMBL1907	P15144	Aminopeptidase N	82.03%	93.31%
CHEMBL4208	P20618	Proteasome component C5	81.07%	90.00%

Plants that contains it

• Teucridium parvifolium

Cross-Links

• PubChem: 162963345
• LOTUS: LTS0127976
• wikiData: Q105193784