2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Details

• Internal ID: 25a6f22b-2fed-4661-9cab-6694bdafdb5e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC)O)O)O
• InChI: InChI=1S/C35H44O22/c1-10-20(39)24(43)27(46)33(51-10)57-32-23(42)19-13(38)6-12(52-34-28(47)25(44)21(40)17(8-36)54-34)7-14(19)53-30(32)11-4-15(49-2)31(16(5-11)50-3)56-35-29(48)26(45)22(41)18(9-37)55-35/h4-7,10,17-18,20-22,24-29,33-41,43-48H,8-9H2,1-3H3/t10-,17+,18+,20-,21+,22+,24+,25-,26-,27+,28+,29+,33-,34+,35-/m0/s1
• InChI Key: RCBJOAANHRHYNB-VDGRKGTFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₄O₂₂
• Molecular Weight: 816.70 g/mol
• Exact Mass: 816.23242303 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: -2.50

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	99.01%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.93%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.77%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.70%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.47%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.10%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.55%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.80%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.24%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.91%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.81%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.97%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	84.65%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.43%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.78%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.67%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.35%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.27%	96.21%

Plants that contains it

• Embelia keniensis

Cross-Links

• PubChem: 162847991
• LOTUS: LTS0061926
• wikiData: Q105233489