12-epi-Hapalindole D isothiocyanate
| Internal ID | 15dd7add-450a-434c-a2d6-5756ec8adfaa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 3-[(1S,2R,3S,6S)-3-ethenyl-2-isothiocyanato-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24N2S/c1-5-21(4)11-10-15(14(2)3)19(20(21)23-13-24)17-12-22-18-9-7-6-8-16(17)18/h5-9,12,15,19-20,22H,1-2,10-11H2,3-4H3/t15-,19+,20-,21-/m1/s1 |
| InChI Key | PPHWDUZMWNUINO-CGRMTHRGSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H24N2S |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.16601995 g/mol |
| Topological Polar Surface Area (TPSA) | 60.20 Ų |
| XlogP | 7.10 |
| DTXSID501335338 |
| 12-epi-hapalindole D (isothiocyanate) |
| 159249-54-4 |
| 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 | 99.45% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 98.67% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.11% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.63% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.86% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.34% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.21% | 89.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.49% | 95.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.26% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.88% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.85% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.72% | 95.89% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 84.21% | 96.42% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.98% | 88.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.89% | 92.62% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 83.25% | 93.39% |
| CHEMBL5028 | O14672 | ADAM10 | 82.84% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.72% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.35% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.60% | 90.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.60% | 92.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.58% | 91.49% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.04% | 96.39% |
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 | 21676629 |
| LOTUS | LTS0103320 |
| wikiData | Q105212907 |