[(1S,2S,3R,4aR,5R,8aS)-3-acetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
| Internal ID | cdcbfce4-8adb-4583-8b3a-3fc4d37e91e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,2S,3R,4aR,5R,8aS)-3-acetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | CC1C(CC2(C(C(=O)CCC2C1(CCC3=COC=C3)COC(=O)C)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C[C@]2([C@H](C(=O)CC[C@@H]2[C@]1(CCC3=COC=C3)COC(=O)C)C)C)OC(=O)C |
| InChI | InChI=1S/C24H34O6/c1-15-20(27)6-7-22-23(15,5)12-21(30-18(4)26)16(2)24(22,14-29-17(3)25)10-8-19-9-11-28-13-19/h9,11,13,15-16,21-22H,6-8,10,12,14H2,1-5H3/t15-,16+,21+,22-,23-,24+/m0/s1 |
| InChI Key | XBYCJKDFLVTAQP-TXVCOTEQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 82.80 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4aR,5R,8aS)-3-acetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/44658ff0-8623-11ee-8f8c-51f6b9d2cfd1.jpg "2D Structure of [(1S,2S,3R,4aR,5R,8aS)-3-acetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.94% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.15% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.11% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.82% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.08% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.99% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.09% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.91% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.09% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.95% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.51% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.91% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.94% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.78% | 90.17% |
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.
| Croton eluteria |
| PubChem | 162926140 |
| LOTUS | LTS0083580 |
| wikiData | Q105324823 |