[(1S,2S,4S,6S,9E,11R,12R,13S,15R)-2,11-diacetyloxy-4,9,12-trimethyl-15-[(2R)-2-methyloxiran-2-yl]-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate
| Internal ID | 93aabd8c-5b4a-4d4b-b0f3-07e7f48b702c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | [(1S,2S,4S,6S,9E,11R,12R,13S,15R)-2,11-diacetyloxy-4,9,12-trimethyl-15-[(2R)-2-methyloxiran-2-yl]-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate |
| SMILES (Canonical) | CC1=CC(C2(C(CC(C2C(CC3(C(O3)CC1)C)OC(=O)C)C4(CO4)C)OC(=O)C)C)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C\[C@H]([C@]2([C@H](C[C@H]([C@@H]2[C@H](C[C@]3([C@@H](O3)CC1)C)OC(=O)C)[C@@]4(CO4)C)OC(=O)C)C)OC(=O)C |
| InChI | InChI=1S/C26H38O8/c1-14-8-9-20-24(5,34-20)12-19(31-15(2)27)23-18(25(6)13-30-25)11-22(33-17(4)29)26(23,7)21(10-14)32-16(3)28/h10,18-23H,8-9,11-13H2,1-7H3/b14-10+/t18-,19+,20+,21-,22+,23-,24+,25+,26+/m1/s1 |
| InChI Key | AAMUOSUEGYBPIJ-GJRXFZLUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H38O8 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,6S,9E,11R,12R,13S,15R)-2,11-diacetyloxy-4,9,12-trimethyl-15-[(2R)-2-methyloxiran-2-yl]-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/06873370-8539-11ee-bc85-154909c44743.jpg "2D Structure of [(1S,2S,4S,6S,9E,11R,12R,13S,15R)-2,11-diacetyloxy-4,9,12-trimethyl-15-[(2R)-2-methyloxiran-2-yl]-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.08% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.00% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.89% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.26% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.11% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.85% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.98% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.44% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.87% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.98% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.86% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.02% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.75% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.66% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.31% | 94.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.92% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.72% | 95.38% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.21% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.48% | 97.50% |
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.
| Chandonanthus hirtellus |
| Plicanthus hirtellus |
| PubChem | 76324846 |
| LOTUS | LTS0018490 |
| wikiData | Q104908037 |