2,3,6-Trichloro-5-hydroxy-8-methyl-1-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]chromeno[2,3-b]pyrrol-4-one
| Internal ID | 9771bab2-2fa6-40c1-8f75-ca36305bedf5 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2,3,6-trichloro-5-hydroxy-8-methyl-1-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]chromeno[2,3-b]pyrrol-4-one |
| SMILES (Canonical) | CC1=CC(=C(C2=C1OC3=C(C2=O)C(=C(N3C4C=C(C(C(C4O)O)O)CO)Cl)Cl)O)Cl |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1OC3=C(C2=O)C(=C(N3C4C=C(C(C(C4O)O)O)CO)Cl)Cl)O)Cl |
| InChI | InChI=1S/C19H16Cl3NO7/c1-5-2-7(20)13(26)10-15(28)9-11(21)18(22)23(19(9)30-17(5)10)8-3-6(4-24)12(25)16(29)14(8)27/h2-3,8,12,14,16,24-27,29H,4H2,1H3 |
| InChI Key | UMYLEZLFZDFTNY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16Cl3NO7 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 474.999235 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 2,3,6-Trichloro-5-hydroxy-8-methyl-1-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]chromeno[2,3-b]pyrrol-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2089deb0-8735-11ee-adee-858948f62f95.jpg "2D Structure of 2,3,6-Trichloro-5-hydroxy-8-methyl-1-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]chromeno[2,3-b]pyrrol-4-one")
| 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 | 97.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.64% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.23% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.86% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.85% | 89.34% |
| CHEMBL204 | P00734 | Thrombin | 87.66% | 96.01% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.85% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.75% | 86.92% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.66% | 89.62% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.87% | 96.00% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.47% | 91.79% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.45% | 94.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.17% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.03% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10344935 |
| LOTUS | LTS0190878 |
| wikiData | Q104198386 |