12,15,16-Trihydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
| Internal ID | 120021f2-20f3-45e9-8fb8-eb9d46d31b0a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | 12,15,16-trihydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione |
| SMILES (Canonical) | CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4CC(=O)O3)(OC5)C)O)O)C)O |
| SMILES (Isomeric) | CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4CC(=O)O3)(OC5)C)O)O)C)O |
| InChI | InChI=1S/C20H26O7/c1-8-4-10(21)16(24)18(2)9(8)5-12-20-7-26-19(3,11(20)6-13(22)27-12)17(25)14(23)15(18)20/h4,9,11-12,14-17,23-25H,5-7H2,1-3H3 |
| InChI Key | RIJRPXOHKGHZPR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of 12,15,16-Trihydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/97d01220-840d-11ee-9922-537c9a61dc9f.jpg "2D Structure of 12,15,16-Trihydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.51% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.99% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.48% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.22% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.09% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.73% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.18% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.95% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.63% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.33% | 86.33% |
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.
| Ailanthus triphysa |
| PubChem | 73031208 |
| LOTUS | LTS0075895 |
| wikiData | Q105236916 |