(1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
| Internal ID | d1e8729e-0a21-4d69-b069-a8a96c0eb861 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | CC(=O)N1C2C(CC3N2C(=O)C(NC3=O)CC4=CNC5=CC=CC=C54)(C6=CC=CC=C61)C(C)(C)C=C |
| SMILES (Isomeric) | CC(=O)N1[C@H]2[C@](C[C@@H]3N2C(=O)[C@@H](NC3=O)CC4=CNC5=CC=CC=C54)(C6=CC=CC=C61)C(C)(C)C=C |
| InChI | InChI=1S/C29H30N4O3/c1-5-28(3,4)29-15-24-25(35)31-22(14-18-16-30-21-12-8-6-10-19(18)21)26(36)33(24)27(29)32(17(2)34)23-13-9-7-11-20(23)29/h5-13,16,22,24,27,30H,1,14-15H2,2-4H3,(H,31,35)/t22-,24-,27+,29-/m0/s1 |
| InChI Key | YFVVHZDKGOWDHW-PABBBREUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H30N4O3 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.23179083 g/mol |
| Topological Polar Surface Area (TPSA) | 85.50 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/291566e0-8588-11ee-8c5b-eba1568bc064.jpg "2D Structure of (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione")
| 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 | 99.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.99% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.48% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.54% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.30% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.12% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 92.62% | 96.39% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.93% | 95.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.38% | 97.64% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.84% | 94.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.57% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.32% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.27% | 90.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.21% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.96% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.05% | 97.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.54% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.29% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.52% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.38% | 98.59% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.76% | 91.49% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.51% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.33% | 92.97% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.12% | 97.05% |
| CHEMBL5028 | O14672 | ADAM10 | 80.83% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.64% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.50% | 91.19% |
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 | 101497170 |
| LOTUS | LTS0128917 |
| wikiData | Q105347832 |