(1R,4R,6R,7S,17R)-4-[(1S)-1-chloroethyl]-4,7-dihydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
| Internal ID | dd3c8718-9dac-4111-93ce-f2c146d511be |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,4R,6R,7S,17R)-4-[(1S)-1-chloroethyl]-4,7-dihydroxy-7-(hydroxymethyl)-6-methyl-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(CO)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(CO)O)([C@H](C)Cl)O |
| InChI | InChI=1S/C18H26ClNO7/c1-10-7-17(24,11(2)19)16(23)27-13-4-6-20-5-3-12(14(13)20)8-26-15(22)18(10,25)9-21/h3,10-11,13-14,21,24-25H,4-9H2,1-2H3/t10-,11+,13-,14-,17+,18-/m1/s1 |
| InChI Key | CGCFGXYYCACKOW-RJBDXBTLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26ClNO7 |
| Molecular Weight | 403.90 g/mol |
| Exact Mass | 403.1397799 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (1R,4R,6R,7S,17R)-4-[(1S)-1-chloroethyl]-4,7-dihydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a5549370-864d-11ee-9c12-cbcfc1856ccc.jpg "2D Structure of (1R,4R,6R,7S,17R)-4-[(1S)-1-chloroethyl]-4,7-dihydroxy-7-(hydroxymethyl)-6-methyl-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.14% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.59% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.59% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.10% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.01% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.87% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.87% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.13% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.99% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.98% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.90% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.27% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.12% | 96.77% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.08% | 90.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.47% | 98.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.14% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.10% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.37% | 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.
| Senecio selloi |
| PubChem | 162877177 |
| LOTUS | LTS0086157 |
| wikiData | Q104957469 |