2-[(1S,5R,6S,7S,11S,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid
| Internal ID | d71516d8-f974-49bd-bd13-cdf086a3d81a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | 2-[(1S,5R,6S,7S,11S,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid |
| SMILES (Canonical) | CC1C(C23COC(=O)C2C4(C(CC3OC1=O)C(=CC(=O)C4O)C)C)CC(=O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@]23COC(=O)[C@@H]2[C@@]4([C@@H](C[C@H]3OC1=O)C(=CC(=O)[C@H]4O)C)C)CC(=O)O |
| InChI | InChI=1S/C20H24O8/c1-8-4-12(21)16(24)19(3)10(8)5-13-20(7-27-18(26)15(19)20)11(6-14(22)23)9(2)17(25)28-13/h4,9-11,13,15-16,24H,5-7H2,1-3H3,(H,22,23)/t9-,10+,11+,13-,15-,16-,19+,20-/m1/s1 |
| InChI Key | HEARPDWGNHOTSL-KTQNBEMBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O8 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,5R,6S,7S,11S,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b85c86c0-86f7-11ee-a0b0-b554b620952f.jpg "2D Structure of 2-[(1S,5R,6S,7S,11S,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid")
| 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 | 95.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.09% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.18% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.42% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.07% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.99% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.28% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.08% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
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 altissima |
| PubChem | 15385468 |
| LOTUS | LTS0038606 |
| wikiData | Q105026707 |