(1R,5R,9R,10R,13S,14R,16R)-13-[(2R)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-5,9,10-trimethyl-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-3-one
| Internal ID | 4da115e8-054b-4898-a2e6-44d8c9bc83ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,5R,9R,10R,13S,14R,16R)-13-[(2R)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-5,9,10-trimethyl-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-3-one |
| SMILES (Canonical) | CC(=CC(=O)CC(C)(C1CCC2(C1CC3C4C2(CCCC4(CC(=O)O3)C)C)C)O)C |
| SMILES (Isomeric) | CC(=CC(=O)C[C@](C)([C@H]1CC[C@@]2([C@@H]1C[C@@H]3[C@H]4[C@]2(CCC[C@@]4(CC(=O)O3)C)C)C)O)C |
| InChI | InChI=1S/C26H40O4/c1-16(2)12-17(27)14-26(6,29)18-8-11-24(4)19(18)13-20-22-23(3,15-21(28)30-20)9-7-10-25(22,24)5/h12,18-20,22,29H,7-11,13-15H2,1-6H3/t18-,19+,20+,22+,23+,24+,25+,26+/m0/s1 |
| InChI Key | ZCFYJQMYVNVFHG-NTKJZXMKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O4 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (1R,5R,9R,10R,13S,14R,16R)-13-[(2R)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-5,9,10-trimethyl-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/fec366f0-857e-11ee-98e2-e9721420435d.jpg "2D Structure of (1R,5R,9R,10R,13S,14R,16R)-13-[(2R)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-5,9,10-trimethyl-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.38% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.91% | 96.61% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.43% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.62% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.45% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.40% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.04% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.02% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.40% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.98% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.24% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.35% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.21% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.26% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.22% | 96.95% |
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.
| Viburnum dilatatum |
| PubChem | 15329761 |
| LOTUS | LTS0024178 |
| wikiData | Q105371081 |