[14-Hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-3-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate
| Internal ID | 218e6f58-a608-4ef6-a74d-0e953a992c94 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | [14-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-3-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate |
| SMILES (Canonical) | CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(O3)OC5C(C(C(C(O5)CO)O)O)O)(C)O)OC)OC(=O)C)C)C)OC |
| SMILES (Isomeric) | CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(O3)OC5C(C(C(C(O5)CO)O)O)O)(C)O)OC)OC(=O)C)C)C)OC |
| InChI | InChI=1S/C30H46O13/c1-12-8-15(38-6)25(36)28(3)14(12)9-18-29(4)17(30(5,37)26(39-7)23(24(28)29)40-13(2)32)10-19(42-18)43-27-22(35)21(34)20(33)16(11-31)41-27/h8,12,14,16-24,26-27,31,33-35,37H,9-11H2,1-7H3 |
| InChI Key | RVSPJJOFLXFFDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O13 |
| Molecular Weight | 614.70 g/mol |
| Exact Mass | 614.29384152 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 0.10 |
| 89200-05-5 |
| DTXSID601008704 |
| 16-(Hexopyranosyloxy)-13-hydroxy-2,12-dimethoxy-1-oxopicras-2-en-11-yl acetate |
![2D Structure of [14-Hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-3-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d1e91270-86aa-11ee-bbf0-3b80d0bab87d.jpg "2D Structure of [14-Hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-3-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate")
| 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 | 98.35% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.14% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.84% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.38% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.88% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.75% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.28% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.71% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.36% | 96.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.64% | 81.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.60% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.28% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.25% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.10% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.00% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.67% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.54% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.86% | 92.94% |
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 | 177199 |
| LOTUS | LTS0080093 |
| wikiData | Q83005241 |