9-Tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione
| Internal ID | 0ff216d6-91f6-410d-9c0d-7047742adc35 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Ginkgolides and bilobalides |
| IUPAC Name | 9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione |
| SMILES (Canonical) | CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O |
| SMILES (Isomeric) | CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O |
| InChI | InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3 |
| InChI Key | MOLPUWBMSBJXER-UHFFFAOYSA-N |
| Popularity | 165 references in papers |
| Molecular Formula | C15H18O8 |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | -0.30 |
| (-)-Bilobalide |
| tert-butyl(dihydroxy)[?]trione |
| TimTec1_004203 |
| SCHEMBL14029382 |
| MOLPUWBMSBJXER-UHFFFAOYSA-N |
| HMS1545P01 |
| C15H18O8 |
| A875245 |
| (1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0^{1,11.0^{4,8]tetradecane-2,6,13-trione |
| 4H,5aH,9H-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, [5as-(3ar*,5a.alpha.,8.beta.,8ar*,9.alpha.,10a.alpha.)]- |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 9-Tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione](https://plantaedb.com/storage/docs/compounds/2023/11/9-tert-butyl-79-dihydroxy-3512-trioxatetracyclo6600111048tetradecane-2613-trione.jpg "2D Structure of 9-Tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.27% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.43% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.36% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.28% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.58% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.02% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.35% | 98.95% |
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.
| Ginkgo biloba |
| PubChem | 545839 |
| LOTUS | LTS0220985 |
| wikiData | Q105168983 |