[(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
| Internal ID | 1ee7a13d-6469-4a3c-b3a5-ac41779f2b76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate |
| SMILES (Canonical) | CC1C(CC2(C(C1(C)CCC(C)(C=C)OC(=O)C)CC(=O)C=C2C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](C[C@@]2([C@H]([C@]1(C)CC[C@@](C)(C=C)OC(=O)C)CC(=O)C=C2C)C)OC(=O)C |
| InChI | InChI=1S/C24H36O5/c1-9-22(6,29-18(5)26)10-11-23(7)16(3)20(28-17(4)25)14-24(8)15(2)12-19(27)13-21(23)24/h9,12,16,20-21H,1,10-11,13-14H2,2-8H3/t16-,20+,21-,22+,23+,24-/m0/s1 |
| InChI Key | NGULWIXAWSNSRI-NQTWHEGUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/59fc29a0-864a-11ee-b5bc-f3069d10a511.jpg "2D Structure of [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.90% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.67% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.47% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.92% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.23% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.94% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.72% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.49% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.99% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.45% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.13% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.25% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.47% | 90.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.16% | 100.00% |
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.
| Isodon lophanthoides |
| Plectranthus hereroensis |
| Stachys annua |
| PubChem | 163061983 |
| LOTUS | LTS0199396 |
| wikiData | Q105125613 |