2Alpha-Acetoxy-4Alpha,6Alpha-Dihydroxy-1Beta,5Alphah-Guai-9(10),11(13)-Dien-12,8Alpha-Olide
| Internal ID | 13209ce6-214c-4423-b1d1-06d684906ab6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3aS,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O6/c1-7-5-10-13(8(2)16(20)23-10)15(19)14-12(7)11(22-9(3)18)6-17(14,4)21/h5,10-15,19,21H,2,6H2,1,3-4H3/t10-,11-,12-,13+,14-,15-,17+/m0/s1 |
| InChI Key | WCZBMGWSWYHCAA-PDNFSXIVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H22O6 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.30 |
| 2alpha-acetoxy-4alpha,6alpha-dihydroxy-1beta,5alphaH-guai-9(10),11(13)-dien-12,8alpha-olide |
| 2DGDO cpd |
| RefChem:910392 |
| ((3aS,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno(6,5-b)furan-6-yl) acetate |
| CHEMBL1911136 |
| DTXSID001101378 |
| 1333396-75-0 |
| Q27137676 |
| (3aS,4S,4aS,5R,7S,7aS,9aS)-4,5-dihydroxy-5,8-dimethyl-3-methylidene-2-oxo-2,3,3a,4,4a,5,6,7,7a,9a-decahydroazuleno[6,5-b]furan-7-yl acetate |
| (3aS,4S,4aS,5R,7S,7aS,9aS)-7-(Acetyloxy)-3a,4,4a,5,6,7,7a,9a-octahydro-4,5-dihydroxy-5,8-dimethyl-3-methyleneazuleno[6,5-b]furan-2(3H)-one |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.02% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.83% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.64% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.29% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.66% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.16% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.99% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.51% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.32% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.58% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.56% | 97.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.48% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.89% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.87% | 94.00% |
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.
| Inula hupehensis |
| PubChem | 54671718 |
| NPASS | NPC161493 |
| ChEMBL | CHEMBL1911136 |
| LOTUS | LTS0117681 |
| wikiData | Q27137676 |