3-Chloro-4-ethenyl-4,9,9,20,20-pentamethyl-5-(methylideneamino)-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-19-ol
| Internal ID | 9114d296-3994-4c87-88d6-a1e6d4622b40 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3-chloro-4-ethenyl-4,9,9,20,20-pentamethyl-5-(methylideneamino)-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-19-ol |
| SMILES (Canonical) | CC1(C2CC(C(C3(C2(C4=C(C(C5C3O5)(C)C)NC6=CC=CC1=C64)O)N=C)(C)C=C)Cl)C |
| SMILES (Isomeric) | CC1(C2CC(C(C3(C2(C4=C(C(C5C3O5)(C)C)NC6=CC=CC1=C64)O)N=C)(C)C=C)Cl)C |
| InChI | InChI=1S/C26H31ClN2O2/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20-21(31-20)26(24,28-7)25(15,18)30/h8-11,15-16,20-21,29-30H,1,7,12H2,2-6H3 |
| InChI Key | MKRVHEXNGFBKJC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H31ClN2O2 |
| Molecular Weight | 439.00 g/mol |
| Exact Mass | 438.2074059 g/mol |
| Topological Polar Surface Area (TPSA) | 60.90 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of 3-Chloro-4-ethenyl-4,9,9,20,20-pentamethyl-5-(methylideneamino)-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-19-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ebfee110-85fd-11ee-ad5a-d7ad9e7b33ae.jpg "2D Structure of 3-Chloro-4-ethenyl-4,9,9,20,20-pentamethyl-5-(methylideneamino)-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-19-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.38% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 89.17% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.72% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.15% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.36% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.83% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.06% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.38% | 95.89% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.25% | 96.39% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.05% | 96.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.03% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.91% | 86.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.54% | 88.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.00% | 85.30% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.79% | 90.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.78% | 80.96% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.56% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.80% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.07% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162910724 |
| LOTUS | LTS0017824 |
| wikiData | Q105166177 |