2,4-Dihydroxy-3-[3-[9-hydroxy-9-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid
| Internal ID | 96ca3584-b798-497c-b859-1db9384f512b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | 2,4-dihydroxy-3-[3-[9-hydroxy-9-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid |
| SMILES (Canonical) | CC1(C2CC3CCC2(CC3(CO)O)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O |
| SMILES (Isomeric) | CC1(C2CC3CCC2(CC3(CO)O)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O |
| InChI | InChI=1S/C24H29NO8/c1-22(7-6-18(29)25-19-15(27)3-2-14(20(19)30)21(31)32)16-10-13-4-8-23(16,9-5-17(22)28)11-24(13,33)12-26/h2-3,5,9,13,16,26-27,30,33H,4,6-8,10-12H2,1H3,(H,25,29)(H,31,32) |
| InChI Key | MBRIHUSUCKPCGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29NO8 |
| Molecular Weight | 459.50 g/mol |
| Exact Mass | 459.18931688 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of 2,4-Dihydroxy-3-[3-[9-hydroxy-9-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7f1e7a20-853f-11ee-be64-199191fa8399.jpg "2D Structure of 2,4-Dihydroxy-3-[3-[9-hydroxy-9-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic 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 | 98.70% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.58% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.45% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.23% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.60% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.11% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.09% | 99.15% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.42% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.19% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.68% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.89% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 76154120 |
| LOTUS | LTS0100501 |
| wikiData | Q104171542 |