[(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate
| Internal ID | 78925b61-b1e6-4cc0-9263-5cca339efe1f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate |
| SMILES (Canonical) | CC1=C2C(=O)C(CC(C(C2(CC1)O)(C)O)OC(=O)C(C)(C(C)O)O)C(C)C |
| SMILES (Isomeric) | CC1=C2C(=O)[C@@H](C[C@@H]([C@@]([C@@]2(CC1)O)(C)O)OC(=O)[C@](C)([C@H](C)O)O)C(C)C |
| InChI | InChI=1S/C20H32O7/c1-10(2)13-9-14(27-17(23)18(5,24)12(4)21)19(6,25)20(26)8-7-11(3)15(20)16(13)22/h10,12-14,21,24-26H,7-9H2,1-6H3/t12-,13-,14-,18-,19+,20-/m0/s1 |
| InChI Key | DOZVKVJPJOEXOY-SOPFVOOMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O7 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/90f19470-86ec-11ee-9d55-031b458be4bf.jpg "2D Structure of [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate")
| 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 | 98.87% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.56% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.11% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.75% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.54% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.36% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.74% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.85% | 97.14% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.96% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.47% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.68% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 82.81% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.56% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.32% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.78% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.76% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.86% | 82.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.46% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.25% | 100.00% |
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 | 162933369 |
| LOTUS | LTS0229081 |
| wikiData | Q104986344 |