4a-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
| Internal ID | a4fbe49d-b53c-42de-848b-d5be2d6a9c0f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | 4a-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC12CCCC(=C)C1(CC3C(C2)OC(=O)C3=C)O |
| SMILES (Isomeric) | CC12CCCC(=C)C1(CC3C(C2)OC(=O)C3=C)O |
| InChI | InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h11-12,17H,1-2,4-8H2,3H3 |
| InChI Key | LIDPBIULZNRIJE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.10 |
| 4a-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| 6752-90-5 |
| NSC323242 |
| DTXSID00317968 |
| SESQUITERPENE LACTONE TS-2 |
| NSC-323242 |
| Naphtho[2, decahydro-4a-hydroxy-8a-methyl-3,5-bis(methylene)- |
![2D Structure of 4a-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4a-hydroxy-8a-methyl-35-dimethylidene-467899a-hexahydro-3ah-benzof1benzofuran-2-one.jpg "2D Structure of 4a-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-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 | 95.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.20% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.17% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.17% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.04% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.57% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.75% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.40% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.94% | 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 lancea |
| Calea prunifolia |
| Calea szyszylowiczii |
| Carpesium abrotanoides |
| Carpesium faberi |
| Carpesium macrocephalum |
| Helminthotheca echioides |
| Salvia xalapensis |
| Telekia speciosa |
| Ursinia eckloniana |
| PubChem | 331387 |
| LOTUS | LTS0158908 |
| wikiData | Q105324574 |