3-[[(2S,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxychromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Internal ID | b687523c-8482-4716-90b8-756df4655931 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-7-O-Glycosides |
IUPAC Name | 3-[[(2S,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxychromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
SMILES (Canonical) | COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O |
SMILES (Isomeric) | COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@@H](O5)COC(=O)CC(=O)O)O)O)O |
InChI | InChI=1S/C34H36O23/c1-50-17-3-11(2-15(36)25(17)43)32-18(55-34-31(49)29(47)27(45)20(57-34)10-52-24(42)8-22(39)40)6-13-14(35)4-12(5-16(13)54-32)53-33-30(48)28(46)26(44)19(56-33)9-51-23(41)7-21(37)38/h2-6,19-20,26-31,33-34,44-49H,7-10H2,1H3,(H4-,35,36,37,38,39,40,43)/p+1/t19-,20+,26-,27-,28-,29-,30+,31+,33+,34+/m0/s1 |
InChI Key | KFNIYQMLDQZODP-KGVZCACQSA-O |
Popularity | 0 references in papers |
Molecular Formula | C34H37O23+ |
Molecular Weight | 813.60 g/mol |
Exact Mass | 813.17256242 g/mol |
Topological Polar Surface Area (TPSA) | 356.00 Ų |
XlogP | 0.00 |
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 | 99.10% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.11% | 85.14% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.54% | 99.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.20% | 94.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.63% | 99.15% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.61% | 96.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.42% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 87.55% | 98.95% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.55% | 97.36% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.78% | 96.61% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.07% | 94.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.87% | 95.56% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.34% | 92.62% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.62% | 95.50% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.84% | 94.73% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.48% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 95.89% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.39% | 97.53% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.32% | 91.19% |
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 | 163191023 |
LOTUS | LTS0165569 |
wikiData | Q105140488 |