12'-acetyl-10'-hydroxy-7,9'-dimethyl-4'-methylidene-6-(3-oxobut-1-enyl)spiro[4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-3,13'-6-oxatricyclo[8.4.0.03,7]tetradec-11-ene]-2,5'-dione
| Internal ID | e8824ce2-a30a-4314-883c-5ec433632218 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Xanthanolides |
| IUPAC Name | 12'-acetyl-10'-hydroxy-7,9'-dimethyl-4'-methylidene-6-(3-oxobut-1-enyl)spiro[4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-3,13'-6-oxatricyclo[8.4.0.03,7]tetradec-11-ene]-2,5'-dione |
| SMILES (Canonical) | CC1CC2C(CC=C1C=CC(=O)C)C3(CC4CC5C(CC(C4(C=C3C(=O)C)O)C)OC(=O)C5=C)C(=O)O2 |
| SMILES (Isomeric) | CC1CC2C(CC=C1C=CC(=O)C)C3(CC4CC5C(CC(C4(C=C3C(=O)C)O)C)OC(=O)C5=C)C(=O)O2 |
| InChI | InChI=1S/C30H36O7/c1-15-10-26-23(9-8-20(15)7-6-17(3)31)29(28(34)37-26)13-21-12-22-18(4)27(33)36-25(22)11-16(2)30(21,35)14-24(29)19(5)32/h6-8,14-16,21-23,25-26,35H,4,9-13H2,1-3,5H3 |
| InChI Key | TYQLALYCGAKSBE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36O7 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 12'-acetyl-10'-hydroxy-7,9'-dimethyl-4'-methylidene-6-(3-oxobut-1-enyl)spiro[4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-3,13'-6-oxatricyclo[8.4.0.03,7]tetradec-11-ene]-2,5'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2d7c0660-84ed-11ee-a38d-35cf1aa4d8e9.jpg "2D Structure of 12'-acetyl-10'-hydroxy-7,9'-dimethyl-4'-methylidene-6-(3-oxobut-1-enyl)spiro[4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-3,13'-6-oxatricyclo[8.4.0.03,7]tetradec-11-ene]-2,5'-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.08% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.01% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.24% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.16% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.55% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.35% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.03% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.32% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.15% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.68% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.07% | 91.19% |
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.
| Xanthium strumarium |
| PubChem | 155886395 |
| LOTUS | LTS0076700 |
| wikiData | Q105267680 |