(3S,3aR,4S,9aR,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
| Internal ID | c314ee64-4bd6-49bb-a574-c0089716e4af |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3S,3aR,4S,9aR,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
| SMILES (Canonical) | CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H](CC(=C3[C@H]([C@H]2OC1=O)C(=CC3=O)C)C)O |
| InChI | InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12+,13+,14+/m0/s1 |
| InChI Key | YMUOZXZDDBRJEP-HBYJKHNMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.60 |
| Austricine |
| Spectrum_001472 |
| SpecPlus_000862 |
| Spectrum2_000476 |
| Spectrum3_001628 |
| Spectrum4_001775 |
| Spectrum5_000389 |
| BSPBio_003295 |
| KBioGR_002290 |
| KBioSS_001952 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of (3S,3aR,4S,9aR,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3s3ar4s9ar9br-4-hydroxy-369-trimethyl-33a459a9b-hexahydroazuleno45-bfuran-27-dione.jpg "2D Structure of (3S,3aR,4S,9aR,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.46% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.91% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.58% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.86% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.36% | 86.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.78% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.00% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.53% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.34% | 96.09% |
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.
| Artemisia cana |
| Seriphidium leucodes |
| PubChem | 6708801 |
| LOTUS | LTS0217986 |
| wikiData | Q27165091 |