methyl 5-[2-acetyloxy-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
| Internal ID | e7fdc16f-c37a-4c36-9532-35278b6eb87d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl 5-[2-acetyloxy-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC(=O)OC(CC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C)C3=COC=C3 |
| SMILES (Isomeric) | CC(=O)OC(CC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C)C3=COC=C3 |
| InChI | InChI=1S/C23H32O5/c1-15-7-8-20-22(3,10-6-11-23(20,4)21(25)26-5)18(15)13-19(28-16(2)24)17-9-12-27-14-17/h9,12,14,18-20H,1,6-8,10-11,13H2,2-5H3 |
| InChI Key | XYXTXIACRWPXFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O5 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of methyl 5-[2-acetyloxy-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/14331e00-856b-11ee-9384-95647cf694a7.jpg "2D Structure of methyl 5-[2-acetyloxy-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.51% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.45% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.38% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.89% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.86% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.23% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.88% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.59% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.07% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.24% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.09% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.20% | 94.73% |
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 |
| Stuckenia pectinata |
| PubChem | 72825789 |
| LOTUS | LTS0171352 |
| wikiData | Q105344731 |