Jacoline
| Internal ID | ce271bbb-2b58-4cf0-9da7-8bccbd21cb2a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4,7-dihydroxy-4-(1-hydroxyethyl)-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)O)O |
| SMILES (Isomeric) | CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)O)O |
| InChI | InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3 |
| InChI Key | FMWJEBGSMAOQNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H27NO7 |
| Molecular Weight | 369.40 g/mol |
| Exact Mass | 369.17875220 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | -0.10 |
| 480-76-2 |
| 12,15,20-Trihydroxy-15,20-dihydrosenecionan-11,16-dione |
| DTXSID40963983 |
| FMWJEBGSMAOQNN-UHFFFAOYSA-N |
| AKOS040734871 |
| 12,15,20-Trihydroxy-15,20-dihydrosenecionan-11,16-dione # |
| 3,6-dihydroxy-3-(1-hydroxyethyl)-5,6-dimethyl-3,4,5,6,9,9a1,11,13,14,14a-decahydro-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione |
| 4,7-dihydroxy-4-(1-hydroxyethyl)-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.23% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.07% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.86% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.49% | 93.40% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.94% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.18% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.98% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.86% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.47% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.67% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.22% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.46% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.25% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.92% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.39% | 90.00% |
| CHEMBL240 | Q12809 | HERG | 85.20% | 89.76% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.19% | 98.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.57% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.91% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.82% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.36% | 96.47% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.76% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.55% | 96.77% |
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.
| Crassocephalum crepidioides |
| Crotalaria micans |
| Jacobaea vulgaris |
| Senecio vulgaris |
| PubChem | 114912 |
| LOTUS | LTS0186580 |
| wikiData | Q104998096 |