3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxymethoxy]-3-oxopropanoic acid

Details

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Internal ID d4c7dcbc-6709-4334-834b-4372113e6635
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxymethoxy]-3-oxopropanoic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)COCOC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)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=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COCOC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O
InChI InChI=1S/C37H44O24/c1-12-23(44)27(48)30(51)35(55-12)61-34-29(50)24(45)18(9-38)58-37(34)60-33-26(47)22-16(40)6-15(7-17(22)57-32(33)13-2-4-14(39)5-3-13)56-36-31(52)28(49)25(46)19(59-36)10-53-11-54-21(43)8-20(41)42/h2-7,12,18-19,23-25,27-31,34-40,44-46,48-52H,8-11H2,1H3,(H,41,42)/t12-,18+,19+,23-,24+,25+,27+,28-,29-,30-,31+,34+,35-,36+,37-/m0/s1
InChI Key GFYBKTBIGUBCIT-VHSADCKQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H44O24
Molecular Weight 872.70 g/mol
Exact Mass 872.22225227 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP -2.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxymethoxy]-3-oxopropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.57% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.44% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.40% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.35% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.05% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.80% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.52% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.07% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 92.81% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.67% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.64% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.07% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 89.78% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.48% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.08% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.67% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.79% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.36% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.96% 95.83%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.84% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 80.97% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.49% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Crocus chrysanthus

Cross-Links

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PubChem 163041345
LOTUS LTS0100359
wikiData Q105007889