(1S,2R,5S,6S,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-6-hydroxy-15-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
| Internal ID | fc0a8792-7b29-4521-b864-52e30207dfd7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1S,2R,5S,6S,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-6-hydroxy-15-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione |
| SMILES (Canonical) | CCC=CC1CCCC(C(C(=O)C2=CC3C4CC(C(C4C=CC3C2CC(=O)O1)O)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)O |
| SMILES (Isomeric) | CC/C=C/[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H]([C@H]([C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)O |
| InChI | InChI=1S/C41H62O12/c1-8-9-11-24-12-10-13-32(52-35-17-16-31(42)22(3)49-35)21(2)36(44)30-18-27-25(29(30)20-34(43)51-24)14-15-26-28(27)19-33(37(26)45)53-41-40(48-7)39(47-6)38(46-5)23(4)50-41/h9,11,14-15,18,21-29,31-33,35,37-42,45H,8,10,12-13,16-17,19-20H2,1-7H3/b11-9+/t21-,22-,23+,24+,25-,26+,27-,28-,29+,31+,32+,33+,35+,37+,38+,39-,40-,41+/m1/s1 |
| InChI Key | RTBRSAGOCZNHHO-MWTBGKORSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H62O12 |
| Molecular Weight | 746.90 g/mol |
| Exact Mass | 746.42412741 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,6S,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-6-hydroxy-15-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/293fc1d0-86ba-11ee-b32a-f9030a401da5.jpg "2D Structure of (1S,2R,5S,6S,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-6-hydroxy-15-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-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 | 96.07% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.11% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.20% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.22% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.25% | 97.05% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.02% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.97% | 100.00% |
| CHEMBL3974 | P25116 | Proteinase-activated receptor 1 | 85.65% | 97.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.07% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.57% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.08% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.83% | 83.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.21% | 86.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.07% | 95.93% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.05% | 98.59% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.91% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 162945157 |
| LOTUS | LTS0213239 |
| wikiData | Q105245041 |