(1R,4R,6R,7S,17R)-4-(1-chloroethyl)-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
| Internal ID | 5cbea159-d691-425c-a3a0-fdaa6eea44ad |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,4R,6R,7S,17R)-4-(1-chloroethyl)-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| SMILES (Canonical) | CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)Cl)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]1(C)O)(C(C)Cl)O |
| InChI | InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13-,14-,17+,18+/m1/s1 |
| InChI Key | CKPJPJSVQMEGBC-CSGKNOIZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26ClNO6 |
| Molecular Weight | 387.90 g/mol |
| Exact Mass | 387.1448652 g/mol |
| Topological Polar Surface Area (TPSA) | 96.30 Ų |
| XlogP | 0.60 |
| 480-75-1 |
| FS-6737 |
![2D Structure of (1R,4R,6R,7S,17R)-4-(1-chloroethyl)-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4db37ae0-83d4-11ee-b398-47532dee8c63.jpg "2D Structure of (1R,4R,6R,7S,17R)-4-(1-chloroethyl)-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.47% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.01% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.85% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.12% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.52% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.26% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.03% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.79% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.92% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.68% | 86.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.92% | 90.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.62% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.03% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.85% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.16% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.04% | 86.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.60% | 98.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.20% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.18% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.92% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.67% | 93.04% |
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.
| Crotalaria micans |
| Jacobaea vulgaris |
| Senecio albopurpureus |
| PubChem | 134714994 |
| LOTUS | LTS0070781 |
| wikiData | Q104250400 |