Picras-3-ene-2, 11,20-epoxy-1,11,12-trihydroxy-6-[(3-methyl-1-oxo-2-butenyl)oxy]-, (6alpha,11beta,12alpha)-
| Internal ID | d964a03f-86a6-4778-b904-948eb3379ae2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate |
| SMILES (Canonical) | CC1C2CC(=O)OC3C24COC(C1O)(C4C5(C(C3OC(=O)C=C(C)C)C(=CC(C5O)O)C)C)O |
| SMILES (Isomeric) | CC1C2CC(=O)OC3C24COC(C1O)(C4C5(C(C3OC(=O)C=C(C)C)C(=CC(C5O)O)C)C)O |
| InChI | InChI=1S/C25H34O9/c1-10(2)6-15(27)33-18-17-11(3)7-14(26)20(30)23(17,5)22-24-9-32-25(22,31)19(29)12(4)13(24)8-16(28)34-21(18)24/h6-7,12-14,17-22,26,29-31H,8-9H2,1-5H3 |
| InChI Key | GHYBVLUUZDLXRW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O9 |
| Molecular Weight | 478.50 g/mol |
| Exact Mass | 478.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.40 |
| NSC-341651 |
| Neuro_000176 |
| CHEMBL2006051 |
| Picras-3-ene-2, 11,20-epoxy-1,11,12-trihydroxy-6-[(3-methyl-1-oxo-2-butenyl)oxy]-, (6.alpha.,11.beta.,12.alpha.)- |
![2D Structure of Picras-3-ene-2, 11,20-epoxy-1,11,12-trihydroxy-6-[(3-methyl-1-oxo-2-butenyl)oxy]-, (6alpha,11beta,12alpha)-](https://plantaedb.com/storage/docs/compounds/2023/11/788d10a0-8212-11ee-8358-138b31d0e4b8.jpg "2D Structure of Picras-3-ene-2, 11,20-epoxy-1,11,12-trihydroxy-6-[(3-methyl-1-oxo-2-butenyl)oxy]-, (6alpha,11beta,12alpha)-")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.31% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.68% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.61% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.92% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.85% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.33% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.16% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.16% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.46% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.40% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.58% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.82% | 89.34% |
| CHEMBL5028 | O14672 | ADAM10 | 82.69% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.20% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.76% | 94.80% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.59% | 93.40% |
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.
| Simaba orinocensis |
| PubChem | 434049 |
| LOTUS | LTS0214544 |
| wikiData | Q105008803 |