methyl (1S,4aS,5S,8aR)-4a-(acetyloxymethyl)-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
| Internal ID | 13bfa90a-dd7b-4c92-8dcc-296b12065503 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl (1S,4aS,5S,8aR)-4a-(acetyloxymethyl)-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC(=O)OCC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)OC |
| SMILES (Isomeric) | CC(=O)OC[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC |
| InChI | InChI=1S/C23H32O6/c1-15-6-9-19-22(3,21(26)27-4)11-5-12-23(19,14-29-16(2)24)18(15)8-7-17-10-13-28-20(17)25/h10,18-19H,1,5-9,11-14H2,2-4H3/t18-,19-,22-,23-/m0/s1 |
| InChI Key | WAOFSTKMJKTVNJ-ZZTDLJEGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O6 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS,5S,8aR)-4a-(acetyloxymethyl)-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/de51e570-85d0-11ee-8a28-33f47d0c49c9.jpg "2D Structure of methyl (1S,4aS,5S,8aR)-4a-(acetyloxymethyl)-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-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 | 99.32% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.61% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.71% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.39% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.96% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.37% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.42% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.04% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.25% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 85.36% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.39% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.76% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.97% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.85% | 94.00% |
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.
| Sciadopitys verticillata |
| PubChem | 162843940 |
| LOTUS | LTS0115654 |
| wikiData | Q105300348 |