methyl (4S,4aR,5R,6R,8aR)-6-formyl-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
| Internal ID | b60fbcdc-cebf-4893-b635-285fa762ab17 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (4S,4aR,5R,6R,8aR)-6-formyl-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O5/c1-20(9-6-14-8-11-26-13-14)15(12-22)7-10-21(2)16(19(24)25-3)4-5-17(23)18(20)21/h4,8,11-13,15,17-18,23H,5-7,9-10H2,1-3H3/t15-,17-,18+,20-,21-/m0/s1 |
| InChI Key | YZNPCSMMMSRMAJ-WJLOEWIOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of methyl (4S,4aR,5R,6R,8aR)-6-formyl-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f0344060-85c2-11ee-aee5-b7e791ecff65.jpg "2D Structure of methyl (4S,4aR,5R,6R,8aR)-6-formyl-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate")
| 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 | 98.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.53% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.88% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.40% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.05% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.99% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.34% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.45% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.11% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.06% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.90% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.59% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.51% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.55% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.38% | 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.
| Salvia divinorum |
| PubChem | 162893425 |
| LOTUS | LTS0195465 |
| wikiData | Q105369367 |