(3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
| Internal ID | 1ba69b2d-efd6-446d-bdce-3e87d9557f6a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one |
| SMILES (Canonical) | CC12CCCC(=C)C1C3C(CC2)C(C(=O)O3)COC |
| SMILES (Isomeric) | C[C@]12CCCC(=C)[C@@H]1[C@@H]3[C@@H](CC2)[C@@H](C(=O)O3)COC |
| InChI | InChI=1S/C16H24O3/c1-10-5-4-7-16(2)8-6-11-12(9-18-3)15(17)19-14(11)13(10)16/h11-14H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16+/m0/s1 |
| InChI Key | OCZYALGLUPTEFV-JHZZJYKESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3c993550-83f7-11ee-abf1-211284398c4d.jpg "2D Structure of (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.93% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.22% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.24% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.13% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.35% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.85% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.71% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.47% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.43% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.17% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.30% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.57% | 94.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.07% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
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.
| Aucklandia costus |
| PubChem | 44568209 |
| LOTUS | LTS0109015 |
| wikiData | Q105189671 |