(1R,4S,5R,6R,16R)-5,6-dihydroxy-6-[(1S)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
| Internal ID | 591139a6-2c46-459c-87d1-f22d3f342bd5 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | (1R,4S,5R,6R,16R)-5,6-dihydroxy-6-[(1S)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
| SMILES (Canonical) | CC(C)C1C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@]1([C@@H]([C@@H](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O)O |
| InChI | InChI=1S/C18H27NO7/c1-9(2)13-15(21)18(24,10(3)20)17(23)25-8-11-4-6-19-7-5-12(14(11)19)26-16(13)22/h4,9-10,12-15,20-21,24H,5-8H2,1-3H3/t10-,12+,13-,14+,15+,18+/m0/s1 |
| InChI Key | JGQRXNDIMGIXDT-IGANVGNNSA-N |
| Popularity | 2 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 | -0.20 |
| There are no found synonyms. |
![2D Structure of (1R,4S,5R,6R,16R)-5,6-dihydroxy-6-[(1S)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/81462b60-85fd-11ee-a56c-4564fdb6198b.jpg "2D Structure of (1R,4S,5R,6R,16R)-5,6-dihydroxy-6-[(1S)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-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 | 98.29% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.99% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.35% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.90% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.16% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.99% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.84% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.29% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.11% | 97.14% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.06% | 94.66% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.92% | 96.38% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.59% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.20% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.63% | 90.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.59% | 98.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.09% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.01% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.97% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.86% | 96.47% |
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.
| Baccharis paniculata |
| Crotalaria scassellatii |
| PubChem | 134715003 |
| LOTUS | LTS0089321 |
| wikiData | Q104394162 |