(3S,3aS,6aR,9aR,9bS)-3-[[(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]-3-(2-hydroxypropyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
| Internal ID | 2b671b0a-9459-40f0-bf88-b36a26c379fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (3S,3aS,6aR,9aR,9bS)-3-[[(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]-3-(2-hydroxypropyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42O5/c1-16-6-12-23-24(30(34)36-28(23)26-18(3)7-10-21(16)26)15-32(14-20(5)33)25-13-9-17(2)22-11-8-19(4)27(22)29(25)37-31(32)35/h20-29,33H,1-4,6-15H2,5H3/t20?,21-,22-,23-,24-,25+,26-,27-,28-,29-,32+/m0/s1 |
| InChI Key | MQFOAYKBQCTEGO-FDMVLYMASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H42O5 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,6aR,9aR,9bS)-3-[[(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]-3-(2-hydroxypropyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/c6651150-87b9-11ee-97e4-896b0c7feeb7.jpg "2D Structure of (3S,3aS,6aR,9aR,9bS)-3-[[(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]-3-(2-hydroxypropyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.31% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.17% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.02% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.73% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.50% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.82% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.80% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.41% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.56% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.73% | 94.45% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.50% | 91.76% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.19% | 93.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.28% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.17% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.00% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.64% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.17% | 97.14% |
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.
| There are no matching plants. |
| PubChem | 162994303 |
| LOTUS | LTS0215162 |
| wikiData | Q105169966 |