2-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one

Details

• Internal ID: 89125e44-c374-4976-967c-987631aa06ae
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 2-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)OC)O)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=CC=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)OC)O)CO)O)O)O)O)O
• InChI: InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-13-5-3-12(4-6-13)17-9-16(31)20-15(30)7-14(37-2)8-18(20)40-17/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22-,23-,24-,25+,26+,27-,28+/m0/s1
• InChI Key: BYPZWJJKOJGVCM-GXQDQMLYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₄
• Molecular Weight: 592.50 g/mol
• Exact Mass: 592.17920569 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 0.10

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	99.68%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.68%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.83%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.62%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.10%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	94.60%	91.49%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.92%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.51%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.17%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.30%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.30%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.63%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.38%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.02%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	84.03%	93.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.61%	95.89%
CHEMBL3194	P02766	Transthyretin	83.14%	90.71%
CHEMBL4208	P20618	Proteasome component C5	82.98%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.96%	95.89%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.67%	83.57%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.58%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.62%	96.21%

Plants that contains it

• Salvia moorcroftiana

Cross-Links

• PubChem: 11114610
• LOTUS: LTS0066193
• wikiData: Q104949690