N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxo-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]dodec-1-enyl]-N-methylformamide
| Internal ID | cbc677b8-9c46-4048-9826-46829d1dfa80 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxo-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]dodec-1-enyl]-N-methylformamide |
| SMILES (Canonical) | CC1C(CC(C2(CO2)C(CC3CC=CC(O3)CC(CC=C(C=CC(=O)OC1C(C)C(C(C)CCC(=O)C(C)C(C(C)C=CN(C)C=O)OC)O)C)OC)OC)OC)OC |
| SMILES (Isomeric) | C[C@H]1[C@@H](C[C@@H]([C@]2(CO2)[C@H](C[C@@H]3CC=C[C@H](O3)C[C@H](C/C=C(/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)/C=C/N(C)C=O)OC)O)\C)OC)OC)OC)OC |
| InChI | InChI=1S/C46H75NO12/c1-29-16-19-35(52-8)24-36-14-13-15-37(58-36)25-40(54-10)46(27-57-46)41(55-11)26-39(53-9)33(5)45(59-42(50)21-17-29)34(6)43(51)30(2)18-20-38(49)32(4)44(56-12)31(3)22-23-47(7)28-48/h13-14,16-17,21-23,28,30-37,39-41,43-45,51H,15,18-20,24-27H2,1-12H3/b21-17+,23-22+,29-16+/t30-,31+,32-,33-,34-,35-,36-,37-,39+,40-,41-,43-,44+,45-,46-/m0/s1 |
| InChI Key | KCNFUDIOBWGOFU-OMSORFKMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H75NO12 |
| Molecular Weight | 834.10 g/mol |
| Exact Mass | 833.52892683 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 5.00 |
| DTXSID001335638 |
![2D Structure of N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxo-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]dodec-1-enyl]-N-methylformamide](https://plantaedb.com/storage/docs/compounds/2023/11/617db850-85a7-11ee-a24b-234f9faaf4b0.jpg "2D Structure of N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxo-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]dodec-1-enyl]-N-methylformamide")
| 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 | 97.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.23% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.13% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.60% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.86% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.33% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.50% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.09% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.89% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.88% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.63% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.90% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.92% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.41% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.80% | 97.36% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.99% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.34% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.09% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.38% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.26% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.12% | 95.50% |
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.
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| There are no matching plants. |
| PubChem | 163188249 |
| LOTUS | LTS0078133 |
| wikiData | Q105138849 |