(3aR,6R,7aS)-3a,6-dihydroxy-1-[(E)-3-phenylprop-2-enoyl]-3,6,7,7a-tetrahydroindol-2-one
| Internal ID | 30ee3b88-8d43-4172-9ba5-f2cef58c40cd |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives |
| IUPAC Name | (3aR,6R,7aS)-3a,6-dihydroxy-1-[(E)-3-phenylprop-2-enoyl]-3,6,7,7a-tetrahydroindol-2-one |
| SMILES (Canonical) | C1C(C=CC2(C1N(C(=O)C2)C(=O)C=CC3=CC=CC=C3)O)O |
| SMILES (Isomeric) | C1[C@H](C=C[C@]2([C@H]1N(C(=O)C2)C(=O)/C=C/C3=CC=CC=C3)O)O |
| InChI | InChI=1S/C17H17NO4/c19-13-8-9-17(22)11-16(21)18(14(17)10-13)15(20)7-6-12-4-2-1-3-5-12/h1-9,13-14,19,22H,10-11H2/b7-6+/t13-,14-,17-/m0/s1 |
| InChI Key | OEVYGHPPCQVERC-PMNVYRAFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H17NO4 |
| Molecular Weight | 299.32 g/mol |
| Exact Mass | 299.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (3aR,6R,7aS)-3a,6-dihydroxy-1-[(E)-3-phenylprop-2-enoyl]-3,6,7,7a-tetrahydroindol-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3ar6r7as-3a6-dihydroxy-1-e-3-phenylprop-2-enoyl-3677a-tetrahydroindol-2-one.jpg "2D Structure of (3aR,6R,7aS)-3a,6-dihydroxy-1-[(E)-3-phenylprop-2-enoyl]-3,6,7,7a-tetrahydroindol-2-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.16% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.87% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.37% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.73% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.42% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.40% | 89.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.22% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.84% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.68% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.36% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.40% | 96.00% |
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.
| Coreocarpus arizonicus |
| Toussaintia orientalis |
| PubChem | 54589591 |
| LOTUS | LTS0150289 |
| wikiData | Q105219679 |