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
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 |
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 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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% |
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.
To see more specific details click the taxa you are interested in.
Crocus chrysanthus |
PubChem | 163041345 |
LOTUS | LTS0100359 |
wikiData | Q105007889 |