(3aR,4aR,5R,8aS,9aR)-5-[2-[(3aR,4aS,5S,8aS,9aR)-8a-methyl-3-methylidene-2,6-dioxo-3a,4,4a,5,9,9a-hexahydrobenzo[f][1]benzofuran-5-yl]ethyl]-5-hydroxy-8a-methyl-3-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione
| Internal ID | 73fc281d-cc8e-4973-9cd5-4402ce5a2e26 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3aR,4aR,5R,8aS,9aR)-5-[2-[(3aR,4aS,5S,8aS,9aR)-8a-methyl-3-methylidene-2,6-dioxo-3a,4,4a,5,9,9a-hexahydrobenzo[f][1]benzofuran-5-yl]ethyl]-5-hydroxy-8a-methyl-3-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione |
| SMILES (Canonical) | CC12CC3C(CC1C(C(=O)C=C2)CCC4(C5CC6C(CC5(C=CC4=O)C)OC(=O)C6=C)O)C(=C)C(=O)O3 |
| SMILES (Isomeric) | C[C@@]12C[C@@H]3[C@H](C[C@H]1[C@@H](C(=O)C=C2)CC[C@]4([C@@H]5C[C@H]6[C@@H](C[C@]5(C=CC4=O)C)OC(=O)C6=C)O)C(=C)C(=O)O3 |
| InChI | InChI=1S/C30H34O7/c1-15-18-11-20-17(21(31)6-8-28(20,3)13-22(18)36-26(15)33)5-10-30(35)24-12-19-16(2)27(34)37-23(19)14-29(24,4)9-7-25(30)32/h6-9,17-20,22-24,35H,1-2,5,10-14H2,3-4H3/t17-,18+,19+,20-,22+,23+,24+,28+,29+,30+/m0/s1 |
| InChI Key | WTGYXXAUSGNEEC-XRWNTDKBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H34O7 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (3aR,4aR,5R,8aS,9aR)-5-[2-[(3aR,4aS,5S,8aS,9aR)-8a-methyl-3-methylidene-2,6-dioxo-3a,4,4a,5,9,9a-hexahydrobenzo[f][1]benzofuran-5-yl]ethyl]-5-hydroxy-8a-methyl-3-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c520a530-86fb-11ee-9e79-09e2d609cc26.jpg "2D Structure of (3aR,4aR,5R,8aS,9aR)-5-[2-[(3aR,4aS,5S,8aS,9aR)-8a-methyl-3-methylidene-2,6-dioxo-3a,4,4a,5,9,9a-hexahydrobenzo[f][1]benzofuran-5-yl]ethyl]-5-hydroxy-8a-methyl-3-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-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 | 98.44% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.82% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.10% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.82% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.44% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.01% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.99% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.10% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.50% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.38% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.36% | 98.59% |
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.
| Montanoa speciosa |
| PubChem | 163023841 |
| LOTUS | LTS0129580 |
| wikiData | Q105312537 |