(1S,4R,6R,7S,10S)-10-hydroxy-7-methyl-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one
| Internal ID | 5788ed77-a365-471f-82b2-a947fc1b2650 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,4R,6R,7S,10S)-10-hydroxy-7-methyl-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one |
| SMILES (Canonical) | CC12CCC(C3(C1CC(CC3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O2)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@]3([C@H]1C[C@@H](CC3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O2)O |
| InChI | InChI=1S/C21H34O9/c1-19(2,29-17-16(26)15(25)14(24)11(9-22)28-17)10-4-7-21-12(8-10)20(3,30-18(21)27)6-5-13(21)23/h10-17,22-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16-,17+,20+,21+/m1/s1 |
| InChI Key | ZJKAPNQKNPVKFU-HDTGJPFJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H34O9 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (1S,4R,6R,7S,10S)-10-hydroxy-7-methyl-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one](https://plantaedb.com/storage/docs/compounds/2023/07/celerioside-a.jpg "2D Structure of (1S,4R,6R,7S,10S)-10-hydroxy-7-methyl-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.86% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.73% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.48% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.90% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.23% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.88% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.44% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.20% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.87% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.86% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.48% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.38% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.04% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.03% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.95% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.89% | 92.50% |
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.
| Apium graveolens |
| PubChem | 101265704 |
| NPASS | NPC136365 |
| LOTUS | LTS0221442 |
| wikiData | Q105377948 |