(4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
| Internal ID | 1b893d92-8bb6-43de-b89c-16610b80d1b9 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | (4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
| SMILES (Canonical) | CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O |
| InChI | InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11?,12+,15+,16-/m0/s1 |
| InChI Key | QVCMHGGNRFRMAD-PKPVNYKJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23NO6 |
| Molecular Weight | 325.36 g/mol |
| Exact Mass | 325.15253745 g/mol |
| Topological Polar Surface Area (TPSA) | 96.30 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of (4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione](https://plantaedb.com/storage/docs/compounds/2023/07/50b2cce0-24f4-11ee-abd4-457ac19e0704.jpg "2D Structure of (4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.36% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.29% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.93% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.47% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.94% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.29% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.80% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.31% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.03% | 93.40% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.58% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.98% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.14% | 97.14% |
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 crispata |
| Crotalaria sericea |
| Juncus effusus |