[(1S,2R,2'S,4aR,7R,8aR)-1,2'-dihydroxy-1,2',4a-trimethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,1'-cyclopropane]-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
| Internal ID | 2bdbfbc3-d3e4-441b-a72a-f9ca0d94d708 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1S,2R,2'S,4aR,7R,8aR)-1,2'-dihydroxy-1,2',4a-trimethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,1'-cyclopropane]-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2CCC3(CC(=O)C4(CC3C2(C)O)CC4(C)O)C |
| SMILES (Isomeric) | C[C@H]1[C@@](O1)(C)C(=O)O[C@@H]2CC[C@@]3(CC(=O)[C@]4(C[C@H]3[C@]2(C)O)C[C@]4(C)O)C |
| InChI | InChI=1S/C20H30O6/c1-11-19(5,26-11)15(22)25-14-6-7-16(2)9-13(21)20(10-17(20,3)23)8-12(16)18(14,4)24/h11-12,14,23-24H,6-10H2,1-5H3/t11-,12+,14+,16+,17-,18-,19-,20-/m0/s1 |
| InChI Key | ZWUUTIVQKDYBSR-UGHWEJMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,2'S,4aR,7R,8aR)-1,2'-dihydroxy-1,2',4a-trimethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,1'-cyclopropane]-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c790bc70-8680-11ee-9dd9-b1c794ad60f3.jpg "2D Structure of [(1S,2R,2'S,4aR,7R,8aR)-1,2'-dihydroxy-1,2',4a-trimethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,1'-cyclopropane]-2-yl] (2S,3S)-2,3-dimethyloxirane-2-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 | 94.23% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.84% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.41% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.44% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.15% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.93% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.63% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.53% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.93% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.37% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.44% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.06% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.32% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.51% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.18% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.55% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.23% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.14% | 93.03% |
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 | 162970145 |
| LOTUS | LTS0082225 |
| wikiData | Q105385246 |