(2R,3R,4S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid
| Internal ID | f0119a60-3e04-4d62-b991-b359914b4b46 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | (2R,3R,4S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid |
| SMILES (Canonical) | CC(CCC(C1=CC(=CC=C1)O)OC)C(C(C)C(=O)O)OC(=O)CC(C(C)O)O |
| SMILES (Isomeric) | C[C@@H](CCC(C1=CC(=CC=C1)O)OC)[C@H]([C@@H](C)C(=O)O)OC(=O)C[C@H]([C@@H](C)O)O |
| InChI | InChI=1S/C21H32O8/c1-12(8-9-18(28-4)15-6-5-7-16(23)10-15)20(13(2)21(26)27)29-19(25)11-17(24)14(3)22/h5-7,10,12-14,17-18,20,22-24H,8-9,11H2,1-4H3,(H,26,27)/t12-,13+,14+,17+,18?,20+/m0/s1 |
| InChI Key | SDQFZZGLPYJDFO-OJXPGGKMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H32O8 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.80 |
| (2R,3R,4S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid |
![2D Structure of (2R,3R,4S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/79eea510-864a-11ee-986e-3327f9c0b146.jpg "2D Structure of (2R,3R,4S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.25% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.27% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.07% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.79% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.61% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.55% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.06% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.68% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.71% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.03% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.81% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.75% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.63% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.38% | 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.
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| There are no matching plants. |
| PubChem | 139584534 |
| LOTUS | LTS0193857 |
| wikiData | Q105242485 |