3-(3-Carboxy-2-hydroxybutyl)-1-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
| Internal ID | 762e7059-44ea-4016-af7f-f4e1ec29f877 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 3-(3-carboxy-2-hydroxybutyl)-1-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid |
| SMILES (Canonical) | CC(C(CC1=C(C2=CC=CC=C2C(=C1C(=O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)C(=O)O |
| SMILES (Isomeric) | CC(C(CC1=C(C2=CC=CC=C2C(=C1C(=O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)C(=O)O |
| InChI | InChI=1S/C22H26O12/c1-8(20(29)30)12(24)6-11-14(21(31)32)15(25)9-4-2-3-5-10(9)19(11)34-22-18(28)17(27)16(26)13(7-23)33-22/h2-5,8,12-13,16-18,22-28H,6-7H2,1H3,(H,29,30)(H,31,32) |
| InChI Key | PATFXJLZMVZPET-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O12 |
| Molecular Weight | 482.40 g/mol |
| Exact Mass | 482.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of 3-(3-Carboxy-2-hydroxybutyl)-1-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b4487600-8615-11ee-8db0-3deb745d6901.jpg "2D Structure of 3-(3-Carboxy-2-hydroxybutyl)-1-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic 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 | 98.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.89% | 94.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.68% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.39% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.29% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.15% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.86% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.27% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.89% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.96% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.90% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.73% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.59% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.91% | 99.23% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.63% | 96.37% |
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.
| Rubia yunnanensis |
| PubChem | 85376067 |
| LOTUS | LTS0218049 |
| wikiData | Q105204749 |