7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
| Internal ID | c68f3c9e-317d-4b4e-8758-ae26a0753222 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C([C@@H](O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10?,19?,21?,22?,23?,24?,25?,26?,27-,28?/m0/s1 |
| InChI Key | VCCNKWWXYVWTLT-YTCCEVDPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O15 |
| Molecular Weight | 608.50 g/mol |
| Exact Mass | 608.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2e6819c0-8579-11ee-8d6a-c77eda276c53.jpg "2D Structure of 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one")
| 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 | 99.04% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.71% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.99% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.68% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.10% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.46% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.29% | 97.36% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.52% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.51% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 90.26% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.28% | 96.21% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.84% | 95.78% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.76% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.60% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.25% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.42% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.46% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.74% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.47% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.43% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.23% | 95.89% |
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.
| Citrus × aurantium |
| Citrus maxima |
| PubChem | 138113552 |
| LOTUS | LTS0204500 |
| wikiData | Q104391990 |