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

Details

• Internal ID: 0f5237dc-2592-40b7-a414-daed3489d86e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-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)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)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)CO)O)O)O)O)O
• InChI: InChI=1S/C33H40O22/c1-8-18(39)25(46)30(55-32-27(48)24(45)21(42)16(7-35)53-32)33(49-8)54-29-22(43)17-11(36)4-10(50-31-26(47)23(44)20(41)15(6-34)52-31)5-14(17)51-28(29)9-2-12(37)19(40)13(38)3-9/h2-5,8,15-16,18,20-21,23-27,30-42,44-48H,6-7H2,1H3/t8-,15-,16-,18-,20+,21+,23-,24-,25+,26-,27+,30-,31+,32-,33-/m0/s1
• InChI Key: AGCJXRMKEHRGIH-QTLUOIHNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₂
• Molecular Weight: 788.70 g/mol
• Exact Mass: 788.20112290 g/mol
• Topological Polar Surface Area (TPSA): 365.00 Ų
• XlogP: -2.90

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	99.78%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.74%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.46%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.70%	94.00%
CHEMBL2581	P07339	Cathepsin D	95.80%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.36%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	94.05%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.84%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.69%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.57%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.45%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.29%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.47%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.94%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.64%	95.56%
CHEMBL3194	P02766	Transthyretin	82.28%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.82%	96.21%
CHEMBL4208	P20618	Proteasome component C5	80.81%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.50%	86.92%

Plants that contains it

• Crocus chrysanthus

Cross-Links

• PubChem: 162847914
• LOTUS: LTS0160987
• wikiData: Q104911699