(1S,2S,4S,7R,9R,13R,14S,15S,16S,17S)-4,13,16-trihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione
| Internal ID | f2f125f5-139e-4ead-9404-8b3e7486473d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (1S,2S,4S,7R,9R,13R,14S,15S,16S,17S)-4,13,16-trihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione |
| SMILES (Canonical) | CC1C(C(C2C3(C(CCC(C3=O)O)CC4C2(C1(CC(=O)O4)O)C)C)O)OC |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@@H]2[C@@]3([C@H](CC[C@@H](C3=O)O)C[C@@H]4[C@]2([C@]1(CC(=O)O4)O)C)C)O)OC |
| InChI | InChI=1S/C20H30O7/c1-9-15(26-4)14(23)16-18(2)10(5-6-11(21)17(18)24)7-12-19(16,3)20(9,25)8-13(22)27-12/h9-12,14-16,21,23,25H,5-8H2,1-4H3/t9-,10+,11-,12+,14+,15-,16+,18-,19+,20+/m0/s1 |
| InChI Key | FQRVCNACRZPBIN-VLCCXMQRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O7 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,7R,9R,13R,14S,15S,16S,17S)-4,13,16-trihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/38d473c0-8448-11ee-ac5d-0d4e3c3c60f2.jpg "2D Structure of (1S,2S,4S,7R,9R,13R,14S,15S,16S,17S)-4,13,16-trihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.19% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.74% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.81% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.67% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.71% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.75% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.11% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.49% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.04% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.38% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.28% | 93.04% |
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 javanica |
| PubChem | 101612408 |
| LOTUS | LTS0231247 |
| wikiData | Q104999830 |