(1R,3S,6R,7R,8S,10R,11R,12R,13R,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
| Internal ID | 9f5cee5f-afc6-4f54-a485-91a4763d3c18 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Ginkgolides and bilobalides |
| IUPAC Name | (1R,3S,6R,7R,8S,10R,11R,12R,13R,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione |
| SMILES (Canonical) | CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O |
| SMILES (Isomeric) | C[C@@H]1C(=O)O[C@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2O)[C@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@@H]6O4)O)O |
| InChI | InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15-,17-,18+,19-,20-/m1/s1 |
| InChI Key | SQOJOAFXDQDRGF-WJHVHIKBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O10 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of (1R,3S,6R,7R,8S,10R,11R,12R,13R,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione](https://plantaedb.com/storage/docs/compounds/2023/11/2520fea0-880c-11ee-981f-d32343970165.jpg "2D Structure of (1R,3S,6R,7R,8S,10R,11R,12R,13R,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.59% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.73% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.50% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.46% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.15% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.12% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.34% | 89.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.08% | 94.66% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.96% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.48% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.49% | 97.28% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.25% | 97.79% |
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 |
| Machilus wangchiana |
| PubChem | 160909351 |
| LOTUS | LTS0103372 |
| wikiData | Q105258347 |