[(1S,3R,3aR,3bR,5aS,9aS,9bS,11aR)-3-acetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl] acetate
| Internal ID | 4d0dfacc-295a-462a-ad08-a4a8c33efe97 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(1S,3R,3aR,3bR,5aS,9aS,9bS,11aR)-3-acetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2CCC3C4(CCCC(C4CCC3(C2C(O1)OC(=O)C)C)(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@@H]2CC[C@H]3[C@]4(CCCC([C@@H]4CC[C@]3([C@@H]2[C@H](O1)OC(=O)C)C)(C)C)C |
| InChI | InChI=1S/C24H38O5/c1-14(25)27-20-16-8-9-18-23(5)12-7-11-22(3,4)17(23)10-13-24(18,6)19(16)21(29-20)28-15(2)26/h16-21H,7-13H2,1-6H3/t16-,17+,18+,19+,20-,21+,23+,24-/m1/s1 |
| InChI Key | OUTIJRXSHCICIB-GCCWLEAFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,3aR,3bR,5aS,9aS,9bS,11aR)-3-acetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c29f94e0-8527-11ee-b162-17376b3c3be6.jpg "2D Structure of [(1S,3R,3aR,3bR,5aS,9aS,9bS,11aR)-3-acetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1-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 | 94.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.77% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.44% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.63% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.12% | 96.38% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 89.71% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.12% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.10% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.70% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.94% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.81% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.24% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.74% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.53% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.50% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.97% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.33% | 95.50% |
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.
| Montanoa tomentosa |
| PubChem | 163038510 |
| LOTUS | LTS0111703 |
| wikiData | Q105207248 |