(7-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl) acetate
| Internal ID | fc4599cb-3905-44ae-ae4a-d2f7df50296b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | (7-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C3(CCC(C3C2(C1=C)O)(C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1CC2C(C3(CCC(C3C2(C1=C)O)(C)C)C)OC(=O)C |
| InChI | InChI=1S/C19H28O5/c1-10-14(23-11(2)20)9-13-15(24-12(3)21)18(6)8-7-17(4,5)16(18)19(10,13)22/h13-16,22H,1,7-9H2,2-6H3 |
| InChI Key | KBQLLRAPAIXGAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O5 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (7-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1a964c80-8587-11ee-bb9a-59e5fc2109ec.jpg "2D Structure of (7-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-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 | 96.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.76% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.88% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.79% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.63% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.88% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.98% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.40% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.00% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.71% | 83.82% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.26% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.14% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.01% | 90.17% |
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 | 74051458 |
| LOTUS | LTS0133042 |
| wikiData | Q105138479 |