(5,7-diacetyloxy-3a-hydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-yl) acetate
| Internal ID | cf3a05be-4c5e-4768-a8d0-a45a4d7eeea3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | (5,7-diacetyloxy-3a-hydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O7/c1-10-15(26-11(2)22)8-14-17(28-13(4)24)20(7)9-16(27-12(3)23)19(5,6)18(20)21(10,14)25/h14-18,25H,1,8-9H2,2-7H3 |
| InChI Key | JLJPUVWDACUCNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O7 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (5,7-diacetyloxy-3a-hydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/50bb2290-8622-11ee-ac51-2f058ee6af57.jpg "2D Structure of (5,7-diacetyloxy-3a-hydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-yl) 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.88% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.58% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.76% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.10% | 91.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.47% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.34% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.24% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.82% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.34% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.87% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.49% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.93% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.44% | 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.
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| There are no matching plants. |
| PubChem | 74051462 |
| LOTUS | LTS0096314 |
| wikiData | Q105130823 |