[(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
| Internal ID | 5a8b5d9f-6eec-4d4c-8c93-84c7b2fb93f8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2CC(C(=O)C3=C(CCC3(C2(C)O)O)C)C(C)C |
| SMILES (Isomeric) | C[C@@H]1[C@@](O1)(C)C(=O)O[C@@H]2C[C@H](C(=O)C3=C(CC[C@]3([C@]2(C)O)O)C)C(C)C |
| InChI | InChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3/t12-,13+,14-,18+,19-,20+/m1/s1 |
| InChI Key | IKMKRVIHSCZYGK-LALHSKTOSA-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 | 1.10 |
| There are no found synonyms. |
![2D Structure of [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1ffff1c0-85c6-11ee-ae08-7ff3171b8935.jpg "2D Structure of [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] (2S,3R)-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.98% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.27% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.97% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.78% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.86% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.44% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.93% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.67% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.86% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.63% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.21% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.73% | 89.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.56% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.18% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.05% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.97% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.59% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.50% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.41% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.19% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.37% | 93.04% |
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.
| Blumea balsamifera |
| PubChem | 162954925 |
| LOTUS | LTS0054594 |
| wikiData | Q105114790 |