3-Hydroxy-N-methylwelwitindolinone C isonitrile
| Internal ID | f912a259-4c57-4f21-8bf3-828820c100ca |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | (2S,3S,6R,8S)-4-chloro-3-ethenyl-8-hydroxy-2-isocyano-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione |
| SMILES (Canonical) | CC1(C2C=C(C(C(C2=O)(C3=C4C1(C(=O)N(C4=CC=C3)C)O)[N+]#[C-])(C)C=C)Cl)C |
| SMILES (Isomeric) | C[C@]1(C(=C[C@H]2C(=O)[C@@]1(C3=C4C(=CC=C3)N(C(=O)[C@@]4(C2(C)C)O)C)[N+]#[C-])Cl)C=C |
| InChI | InChI=1S/C22H21ClN2O3/c1-7-20(4)15(23)11-13-17(26)21(20,24-5)12-9-8-10-14-16(12)22(28,19(13,2)3)18(27)25(14)6/h7-11,13,28H,1H2,2-4,6H3/t13-,20+,21+,22-/m0/s1 |
| InChI Key | GFNPBZSGZFQTJA-WOHBTAIZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H21ClN2O3 |
| Molecular Weight | 396.90 g/mol |
| Exact Mass | 396.1240702 g/mol |
| Topological Polar Surface Area (TPSA) | 62.00 Ų |
| XlogP | 3.00 |
| DTXSID001334878 |
| (2aS,4R,7S,8S)-6-Chloro-2a-hydroxy-8-isocyano-1,3,3,7-tetramethyl-7-vinyl-1,2a,3,4,7,8-hexahydro-2H-4,8-methanocyclonona[cd]indole-2,12-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.21% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.17% | 95.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.95% | 94.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.10% | 85.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.20% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.53% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.36% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.93% | 93.40% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.38% | 90.24% |
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.
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| There are no matching plants. |
| PubChem | 10786957 |
| LOTUS | LTS0202021 |
| wikiData | Q75058929 |