[(2S,3R,4R,5R,6R)-6-[3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Details

• Internal ID: 6fe77a7a-6556-4fb0-9534-6ef65e21b57c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4R,5R,6R)-6-[3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)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)COC(=O)C)O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)CO)O)O)O)O)O
• InChI: InChI=1S/C35H42O21/c1-11-21(40)27(46)32(56-34-29(48)25(44)22(41)18(9-36)53-34)35(50-11)55-31-24(43)20-16(39)7-15(8-17(20)52-30(31)13-3-5-14(38)6-4-13)51-33-28(47)26(45)23(42)19(54-33)10-49-12(2)37/h3-8,11,18-19,21-23,25-29,32-36,38-42,44-48H,9-10H2,1-2H3/t11-,18-,19-,21-,22+,23-,25+,26+,27+,28+,29+,32-,33-,34-,35-/m0/s1
• InChI Key: APTFERIYNVGEPM-DZFMMXRFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₂O₂₁
• Molecular Weight: 798.70 g/mol
• Exact Mass: 798.22185834 g/mol
• Topological Polar Surface Area (TPSA): 331.00 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	99.47%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.27%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.07%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.46%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.68%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.63%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.60%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.63%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	93.49%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.27%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.67%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.08%	94.80%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.00%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.15%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.90%	95.78%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.17%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.30%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.66%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.79%	93.10%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.68%	86.92%

Plants that contains it

• Crocus chrysanthus

Cross-Links

• PubChem: 163188763
• LOTUS: LTS0236970
• wikiData: Q104916528