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

Details

• Internal ID: cdd9e530-bf90-4f0d-a0c6-be35847c1095
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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)O)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)CO)O)O)O)C5=CC(=C(C=C5)O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)CO)O)O)O)O)O
• InChI: InChI=1S/C33H40O21/c1-9-19(39)25(45)30(54-32-27(47)24(44)21(41)17(8-35)52-32)33(48-9)53-29-22(42)18-14(38)5-11(49-31-26(46)23(43)20(40)16(7-34)51-31)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16-,17+,19+,20-,21-,23+,24+,25-,26-,27-,30+,31+,32+,33-/m0/s1
• InChI Key: NBUFNRXXPHGPRF-MLTHFHBOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₁
• Molecular Weight: 772.70 g/mol
• Exact Mass: 772.20620828 g/mol
• Topological Polar Surface Area (TPSA): 345.00 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
CHEMBL1951	P21397	Monoamine oxidase A	99.65%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.62%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.38%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.92%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.51%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.70%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	93.05%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.68%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.11%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.53%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.34%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.92%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.21%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.83%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.06%	95.78%
CHEMBL4208	P20618	Proteasome component C5	82.20%	90.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.24%	95.64%

Plants that contains it

• Crocus chrysanthus

Cross-Links

• PubChem: 163195096
• LOTUS: LTS0196900
• wikiData: Q105176996