[(2S,3aS,3bS,5R,6aR,7S,7aR)-7-acetyloxy-2,3a-dihydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate
| Internal ID | 5c9d3660-f67e-404f-876f-6f44e266e8f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | [(2S,3aS,3bS,5R,6aR,7S,7aR)-7-acetyloxy-2,3a-dihydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O6/c1-9-13(22)7-12-15(25-11(3)21)18(6)8-14(24-10(2)20)17(4,5)16(18)19(9,12)23/h12-16,22-23H,1,7-8H2,2-6H3/t12-,13+,14-,15+,16+,18+,19-/m1/s1 |
| InChI Key | CWWIXIPKBIPOIO-OBJFCOSHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H28O6 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3aS,3bS,5R,6aR,7S,7aR)-7-acetyloxy-2,3a-dihydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3897add0-8763-11ee-bf60-ef39824da468.jpg "2D Structure of [(2S,3aS,3bS,5R,6aR,7S,7aR)-7-acetyloxy-2,3a-dihydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-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 | 97.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.44% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.51% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.03% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.69% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.02% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.23% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.92% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.34% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.23% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.19% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.21% | 91.24% |
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 | 23425261 |
| LOTUS | LTS0082813 |
| wikiData | Q104971629 |