[(4aR,5R,6S,7R,8aR)-7-hydroxy-5-[2-[(3S,5S)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
| Internal ID | fb998caf-86dd-4d6d-8f23-8129a838d261 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(4aR,5R,6S,7R,8aR)-7-hydroxy-5-[2-[(3S,5S)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | CC1C(CC2(C(C1(C)CCC3CC(OC3)OC)CCC=C2COC(=O)C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC[C@H]3C[C@H](OC3)OC)CCC=C2COC(=O)C)C)O |
| InChI | InChI=1S/C23H38O5/c1-15-19(25)12-23(4)18(14-27-16(2)24)7-6-8-20(23)22(15,3)10-9-17-11-21(26-5)28-13-17/h7,15,17,19-21,25H,6,8-14H2,1-5H3/t15-,17+,19-,20-,21+,22+,23+/m1/s1 |
| InChI Key | ZDDVYTWRCWFGSQ-USMBNCDMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H38O5 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(4aR,5R,6S,7R,8aR)-7-hydroxy-5-[2-[(3S,5S)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bc747910-8578-11ee-9580-a3c10b07a754.jpg "2D Structure of [(4aR,5R,6S,7R,8aR)-7-hydroxy-5-[2-[(3S,5S)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-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 | 98.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.98% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.69% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.45% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.74% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.77% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.32% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.14% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.03% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.75% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.38% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.23% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.14% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.13% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.54% | 92.62% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.95% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.38% | 89.00% |
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.
| Baccharis trinervis |
| PubChem | 162895957 |
| LOTUS | LTS0238139 |
| wikiData | Q105372107 |