[(1R,2S,4R,4aR,5S,8Z,10Z,12aR)-4-acetyloxy-2-hydroxy-11-[(2S)-1-methoxy-1-oxopropan-2-yl]-1,4a,8-trimethyl-12-oxo-1,2,3,4,5,6,7,12a-octahydrobenzo[10]annulen-5-yl] butanoate
| Internal ID | 499d17c2-5eb1-4ce1-8509-e2fd9357ab0f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | [(1R,2S,4R,4aR,5S,8Z,10Z,12aR)-4-acetyloxy-2-hydroxy-11-[(2S)-1-methoxy-1-oxopropan-2-yl]-1,4a,8-trimethyl-12-oxo-1,2,3,4,5,6,7,12a-octahydrobenzo[10]annulen-5-yl] butanoate |
| SMILES (Canonical) | CCCC(=O)OC1CCC(=CC=C(C(=O)C2C1(C(CC(C2C)O)OC(=O)C)C)C(C)C(=O)OC)C |
| SMILES (Isomeric) | CCCC(=O)O[C@H]1CC/C(=C\C=C(/C(=O)[C@H]2[C@]1([C@@H](C[C@@H]([C@@H]2C)O)OC(=O)C)C)\[C@H](C)C(=O)OC)/C |
| InChI | InChI=1S/C27H40O8/c1-8-9-23(30)35-21-13-11-15(2)10-12-19(16(3)26(32)33-7)25(31)24-17(4)20(29)14-22(27(21,24)6)34-18(5)28/h10,12,16-17,20-22,24,29H,8-9,11,13-14H2,1-7H3/b15-10-,19-12-/t16-,17-,20-,21-,22+,24-,27+/m0/s1 |
| InChI Key | PFZIKZPNVHMBFU-CUJWEMDLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O8 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4R,4aR,5S,8Z,10Z,12aR)-4-acetyloxy-2-hydroxy-11-[(2S)-1-methoxy-1-oxopropan-2-yl]-1,4a,8-trimethyl-12-oxo-1,2,3,4,5,6,7,12a-octahydrobenzo[10]annulen-5-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/79696610-85e4-11ee-aaff-99b0fe1c0425.jpg "2D Structure of [(1R,2S,4R,4aR,5S,8Z,10Z,12aR)-4-acetyloxy-2-hydroxy-11-[(2S)-1-methoxy-1-oxopropan-2-yl]-1,4a,8-trimethyl-12-oxo-1,2,3,4,5,6,7,12a-octahydrobenzo[10]annulen-5-yl] butanoate")
| 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 | 98.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.34% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.27% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.89% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.55% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.93% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.89% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.04% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.60% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.30% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.26% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.19% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.38% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.68% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.27% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.23% | 96.43% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.50% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.87% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.05% | 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.
| There are no matching plants. |
| PubChem | 162850307 |
| LOTUS | LTS0137541 |
| wikiData | Q105208257 |