[(1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1,1,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]methyl acetate
| Internal ID | 58b42706-3438-42df-b2a3-ffff3e910e91 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | [(1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1,1,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]methyl acetate |
| SMILES (Canonical) | CC1CCC2C1C3C(C3(C)C)CCC2(COC(=O)C)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@]2(COC(=O)C)O |
| InChI | InChI=1S/C17H28O3/c1-10-5-6-12-14(10)15-13(16(15,3)4)7-8-17(12,19)9-20-11(2)18/h10,12-15,19H,5-9H2,1-4H3/t10-,12+,13-,14-,15-,17-/m1/s1 |
| InChI Key | JYZIPZKRKHLVER-AVAPOPCVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O3 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1,1,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9851fa20-834f-11ee-a764-91bec4a619f4.jpg "2D Structure of [(1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1,1,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]methyl 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 | 98.11% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.27% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.27% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.84% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.39% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.28% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.88% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.29% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.62% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.28% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.90% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.74% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.65% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.27% | 95.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.01% | 97.53% |
| CHEMBL5028 | O14672 | ADAM10 | 81.59% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.05% | 94.33% |
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.
| Pulicaria paludosa |
| PubChem | 14396699 |
| LOTUS | LTS0065611 |
| wikiData | Q105137303 |