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

Details

• Internal ID: 96c3c498-0fde-4da4-9af7-b4085f3ed89a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
• SMILES (Canonical): COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O
• SMILES (Isomeric): COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)C5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
• InChI: InChI=1S/C34H42O22/c1-49-11-5-13(39)19-15(6-11)50-29(10-2-3-14(12(38)4-10)51-32-26(46)23(43)20(40)16(7-35)52-32)31(22(19)42)56-34-28(48)25(45)30(18(9-37)54-34)55-33-27(47)24(44)21(41)17(8-36)53-33/h2-6,16-18,20-21,23-28,30,32-41,43-48H,7-9H2,1H3/t16-,17-,18-,20-,21-,23+,24+,25-,26-,27-,28-,30-,32-,33+,34+/m1/s1
• InChI Key: UCDRIXCTPNMJDE-HOQLDGDMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₂O₂₂
• Molecular Weight: 802.70 g/mol
• Exact Mass: 802.21677296 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: -3.30

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.98%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.15%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.19%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.67%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.41%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.86%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.71%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.54%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.27%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.20%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.22%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.79%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.92%	97.09%
CHEMBL4208	P20618	Proteasome component C5	84.79%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.27%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.28%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.82%	96.21%
CHEMBL3194	P02766	Transthyretin	80.31%	90.71%

Plants that contains it

• Meehania urticifolia
• Nervilia fordii

Cross-Links

• PubChem: 44179500
• LOTUS: LTS0268132
• wikiData: Q105269832