(1S,2S,5R,9R,12R,13S,18R)-5-ethyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one
| Internal ID | 138c39eb-bf45-49a0-876d-46e968922eff |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2S,5R,9R,12R,13S,18R)-5-ethyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one |
| SMILES (Canonical) | CCC1(CCC2C(=CC3C4C25CCC(C4(C(=O)O3)C)(OC5)O)C1)C |
| SMILES (Isomeric) | CC[C@@]1(CC[C@H]2C(=C[C@@H]3[C@@H]4[C@]25CC[C@@]([C@@]4(C(=O)O3)C)(OC5)O)C1)C |
| InChI | InChI=1S/C20H28O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h9,13-15,22H,4-8,10-11H2,1-3H3/t13-,14+,15-,17+,18-,19-,20-/m0/s1 |
| InChI Key | MVLHMVVZOLWBIT-XKNDNFIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,9R,12R,13S,18R)-5-ethyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/bd1fdd30-8601-11ee-8ee9-9b2fb6792b70.jpg "2D Structure of (1S,2S,5R,9R,12R,13S,18R)-5-ethyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one")
| 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 | 95.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.96% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.46% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.12% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.92% | 82.69% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.49% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.09% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.86% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.99% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.30% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.04% | 99.23% |
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.
| Oryza sativa |
| PubChem | 163017806 |
| LOTUS | LTS0142448 |
| wikiData | Q105173130 |