[(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

Details

• Internal ID: 2ffca160-6c84-475b-bdd0-832f56830bd3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)OC(=O)C)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(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)OC(=O)C)O
• InChI: InChI=1S/C36H44O20/c1-13-25(41)32(51-14(2)38)31(47)35(50-13)56-33-29(45)27(43)23(12-49-34-30(46)28(44)26(42)22(11-37)54-34)55-36(33)52-17-8-18(39)24-19(40)10-20(53-21(24)9-17)15-4-6-16(48-3)7-5-15/h4-10,13,22-23,25-37,39,41-47H,11-12H2,1-3H3/t13-,22+,23+,25-,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+/m0/s1
• InChI Key: CQOUYNHJMDGOBI-QUPDQKRCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄O₂₀
• Molecular Weight: 796.70 g/mol
• Exact Mass: 796.24259379 g/mol
• Topological Polar Surface Area (TPSA): 299.00 Ų
• XlogP: -1.50

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	99.84%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.87%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	97.87%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.73%	94.00%
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.62%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.40%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.98%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.68%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.65%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.40%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.74%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.66%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.43%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.40%	95.89%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.75%	87.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.19%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	84.57%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.59%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.04%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.56%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%
CHEMBL3194	P02766	Transthyretin	80.95%	90.71%

Plants that contains it

• Peganum harmala

Cross-Links

• PubChem: 102064904
• LOTUS: LTS0216753
• wikiData: Q104968166