[3,4,5-Trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl butanoate
Internal ID | 49dad249-2f3b-45e6-866b-4a9322adf7eb |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl butanoate |
SMILES (Canonical) | CCCC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)O)O)O |
SMILES (Isomeric) | CCCC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)O)O)O |
InChI | InChI=1S/C26H28O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h5-10,20,23-28,31-33H,3-4,11H2,1-2H3 |
InChI Key | JIOSDVCHTHNSAY-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H28O12 |
Molecular Weight | 532.50 g/mol |
Exact Mass | 532.15807632 g/mol |
Topological Polar Surface Area (TPSA) | 181.00 Ų |
XlogP | 1.70 |
There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl butanoate 2D Structure of [3,4,5-Trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/cf5c6020-8279-11ee-8781-ff5ce8a985ad.jpg)
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 | 99.12% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.67% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.58% | 94.00% |
CHEMBL220 | P22303 | Acetylcholinesterase | 95.35% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.02% | 85.14% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.90% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.57% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.82% | 94.45% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.57% | 90.71% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 87.56% | 91.49% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.26% | 99.15% |
CHEMBL1907 | P15144 | Aminopeptidase N | 86.80% | 93.31% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.72% | 95.56% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.75% | 92.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.60% | 99.23% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.51% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.05% | 95.89% |
CHEMBL3438 | Q05513 | Protein kinase C zeta | 84.54% | 88.48% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.36% | 97.36% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.32% | 94.73% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.22% | 96.21% |
CHEMBL3194 | P02766 | Transthyretin | 82.50% | 90.71% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.35% | 95.78% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.76% | 92.62% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.27% | 95.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.20% | 94.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.11% | 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.
Pedicularis rex |
PubChem | 162891610 |
LOTUS | LTS0217192 |
wikiData | Q105129238 |