(1S,9R,12S,16R)-6-ethyl-15-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
| Internal ID | cafdd9e2-def1-4d15-9837-f7fff3aa4870 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,9R,12S,16R)-6-ethyl-15-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| SMILES (Canonical) | CCC1=C2CC3C4C(CCC(C4(C2=CC(=O)O1)C)O)(C(=O)O3)C |
| SMILES (Isomeric) | CCC1=C2C[C@@H]3[C@H]4[C@](CCC([C@@]4(C2=CC(=O)O1)C)O)(C(=O)O3)C |
| InChI | InChI=1S/C18H22O5/c1-4-11-9-7-12-15-17(2,16(21)23-12)6-5-13(19)18(15,3)10(9)8-14(20)22-11/h8,12-13,15,19H,4-7H2,1-3H3/t12-,13?,15+,17+,18+/m1/s1 |
| InChI Key | LQBKPKYDZQINOU-HYXQYTDDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O5 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (1S,9R,12S,16R)-6-ethyl-15-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4bbb09e0-8492-11ee-aebb-2f5c663b99ae.jpg "2D Structure of (1S,9R,12S,16R)-6-ethyl-15-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-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% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.71% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.35% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.95% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.40% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.39% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.25% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.63% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.02% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.58% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.94% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.28% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.62% | 85.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.31% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.23% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.01% | 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.
| Nageia nagi |
| PubChem | 162974175 |
| LOTUS | LTS0219694 |
| wikiData | Q105155469 |