3-[7-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]oxy-3-oxopropanoic acid
| Internal ID | b611e4cd-34a3-43bb-bf3c-ffaefe686154 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]oxy-3-oxopropanoic acid |
| SMILES (Canonical) | CC1C(OC(C(C1O)O)OC2=CC3=C(C=C2)C(=O)C(=C(O3)OC(=O)CC(=O)O)C4=CC=C(C=C4)OC)CO |
| SMILES (Isomeric) | CC1C(OC(C(C1O)O)OC2=CC3=C(C=C2)C(=O)C(=C(O3)OC(=O)CC(=O)O)C4=CC=C(C=C4)OC)CO |
| InChI | InChI=1S/C26H26O12/c1-12-18(11-27)37-26(24(33)22(12)31)35-15-7-8-16-17(9-15)36-25(38-20(30)10-19(28)29)21(23(16)32)13-3-5-14(34-2)6-4-13/h3-9,12,18,22,24,26-27,31,33H,10-11H2,1-2H3,(H,28,29) |
| InChI Key | DVTYHDJISDVAAM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H26O12 |
| Molecular Weight | 530.50 g/mol |
| Exact Mass | 530.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of 3-[7-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]oxy-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fa5540d0-8692-11ee-b05e-8d990c18709b.jpg "2D Structure of 3-[7-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]oxy-3-oxopropanoic acid")
| 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 | 99.34% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.83% | 85.14% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.34% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 96.12% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.86% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.99% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.88% | 94.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.58% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.66% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.45% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.02% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.64% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.34% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.20% | 94.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.01% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.29% | 97.09% |
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.
| Cicer arietinum |
| PubChem | 162879551 |
| LOTUS | LTS0195374 |
| wikiData | Q104990352 |