3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

Details

• Internal ID: e24de10a-bc5f-4d4d-9027-68805e86052e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(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)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
• InChI: InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3
• InChI Key: VRYWDBDPXMHHGE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₀
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.21129366 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -2.20

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	99.35%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.83%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.56%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.20%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.34%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.78%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	93.05%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.00%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.52%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.34%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.19%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.94%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.82%	85.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.57%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.86%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.75%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.76%	97.09%
CHEMBL242	Q92731	Estrogen receptor beta	84.35%	98.35%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.96%	93.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.01%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.76%	96.21%
CHEMBL4208	P20618	Proteasome component C5	80.35%	90.00%

Plants that contains it

• Lobularia maritima
• Nigella damascena
• Styphnolobium japonicum

Cross-Links

• PubChem: 74978018
• LOTUS: LTS0215009
• wikiData: Q105292069