[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-1-[(2S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
| Internal ID | 04f1c365-9e7b-414c-9e51-fec855017a7c |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | [(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-1-[(2S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate |
| SMILES (Canonical) | CC(C=CC1C(C=CC(=O)O1)O)(C(CC(C=CC=CC=CCO)O)OP(=O)(O)O)O |
| SMILES (Isomeric) | C[C@@](/C=C/[C@H]1C(C=CC(=O)O1)O)([C@@H](C[C@H](/C=C\C=C/C=C/CO)O)OP(=O)(O)O)O |
| InChI | InChI=1S/C19H27O10P/c1-19(24,11-10-16-15(22)8-9-18(23)28-16)17(29-30(25,26)27)13-14(21)7-5-3-2-4-6-12-20/h2-11,14-17,20-22,24H,12-13H2,1H3,(H2,25,26,27)/b3-2-,6-4+,7-5-,11-10+/t14-,15?,16-,17+,19+/m0/s1 |
| InChI Key | JIAYUFWCNLGCTK-XFSSZHNTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H27O10P |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.13418405 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | -1.60 |
| AKOS040749127 |
![2D Structure of [(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-1-[(2S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/574ff070-81e4-11ee-9cfd-972e06ee48aa.jpg "2D Structure of [(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-1-[(2S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate")
| 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 | 98.68% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.43% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.30% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.14% | 97.29% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 90.11% | 94.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.14% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.66% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.49% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.23% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.55% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.17% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.12% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.03% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.41% | 91.07% |
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.
| Gelsemium elegans |
| PubChem | 44271360 |
| LOTUS | LTS0214831 |
| wikiData | Q105266123 |