Afrormosin 7-O-beta-d-glucoside-6''-O-malonate
| Internal ID | 6d0dd1cd-0a37-4e5b-9fb5-0313475530b3 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methoxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)OC |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)OC |
| InChI | InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-17-8-14(7-16(35-2)21(17)22(15)30)38-26-25(33)24(32)23(31)18(39-26)11-37-20(29)9-19(27)28/h3-8,10,18,23-26,31-33H,9,11H2,1-2H3,(H,27,28)/t18-,23-,24+,25-,26-/m1/s1 |
| InChI Key | DKEFQQPEVRYEMW-ABNLYDASSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H26O13 |
| Molecular Weight | 546.50 g/mol |
| Exact Mass | 546.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 0.70 |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.70% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.69% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.28% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.13% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.11% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.07% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.90% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.51% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.49% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.58% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.98% | 81.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.25% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.51% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.58% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.92% | 90.71% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.91% | 87.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.34% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.26% | 92.62% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.15% | 93.31% |
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.
| Trifolium pratense |
| PubChem | 102463146 |
| LOTUS | LTS0063932 |
| wikiData | Q104393104 |