(1S,2S,6S,7S,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-[(3R)-3-methyl-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
| Internal ID | bde38783-4f57-462c-a89f-61fc172a3533 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (1S,2S,6S,7S,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-[(3R)-3-methyl-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| SMILES (Canonical) | CC1C=C(C(=O)C2(C1CC3C4(C2C(CC(C4CC(=O)O3)(C)C(=O)C5(CC(=O)OC5)C)O)C)C)OC |
| SMILES (Isomeric) | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C[C@@]([C@@H]4CC(=O)O3)(C)C(=O)[C@@]5(CC(=O)OC5)C)O)C)C)OC |
| InChI | InChI=1S/C27H36O8/c1-13-7-16(33-6)22(31)26(4)14(13)8-18-27(5)17(9-19(29)35-18)25(3,10-15(28)21(26)27)23(32)24(2)11-20(30)34-12-24/h7,13-15,17-18,21,28H,8-12H2,1-6H3/t13-,14+,15-,17+,18-,21-,24-,25-,26+,27-/m1/s1 |
| InChI Key | WUVUURQZYVDCHV-JOYDBSQBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O8 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (1S,2S,6S,7S,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-[(3R)-3-methyl-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5d6f07a0-86fa-11ee-9476-cb9a9757348f.jpg "2D Structure of (1S,2S,6S,7S,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-[(3R)-3-methyl-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.31% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.85% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.11% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.70% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.08% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.50% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.25% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.77% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.41% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.00% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.92% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.98% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.65% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.03% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.60% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.10% | 96.95% |
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.
| Picrasma quassioides |
| PubChem | 3001628 |
| LOTUS | LTS0078780 |
| wikiData | Q105313346 |