N-[(E,4S,5R,9R,10R,11R)-11-[(3R,5E,7E,11R,12S,13E,15R,17S,18S,19E,21R,23S,24R,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
| Internal ID | b00a7074-1354-47b8-8c05-327ab7c12960 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | N-[(E,4S,5R,9R,10R,11R)-11-[(3R,5E,7E,11R,12S,13E,15R,17S,18S,19E,21R,23S,24R,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide |
| SMILES (Canonical) | CC1C=CC(CC(C(C2C(C(=CC(=O)O2)CC(CC(=CC=CC(=O)OC(C(C=CC(CC1OC)OC)C)C(C)C(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)C)OC)O)C)OC)OC |
| SMILES (Isomeric) | C[C@H]1/C=C/[C@@H](C[C@@H]([C@H]([C@H]2[C@H](C(=CC(=O)O2)C[C@@H](C/C(=C/C=C/C(=O)O[C@H]([C@H](/C=C/[C@@H](C[C@@H]1OC)OC)C)[C@H](C)[C@@H]([C@H](C)CCC(=O)[C@H](C)[C@H](C/C=C/N(C)C=O)OC)OC)/C)OC)O)C)OC)OC |
| InChI | InChI=1S/C54H87NO14/c1-34-18-16-20-49(58)68-53(40(7)52(67-15)36(3)23-26-45(57)38(5)46(64-12)19-17-27-55(8)33-56)37(4)22-25-42(61-9)31-47(65-13)35(2)21-24-43(62-10)32-48(66-14)39(6)54-51(60)41(30-50(59)69-54)29-44(28-34)63-11/h16-18,20-22,24-25,27,30,33,35-40,42-44,46-48,51-54,60H,19,23,26,28-29,31-32H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,34-18+/t35-,36+,37-,38-,39+,40+,42-,43-,44+,46-,47-,48-,51-,52+,53+,54-/m0/s1 |
| InChI Key | LDRCIZMRSWUAMW-GTGWSDFISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H87NO14 |
| Molecular Weight | 974.30 g/mol |
| Exact Mass | 973.61265645 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of N-[(E,4S,5R,9R,10R,11R)-11-[(3R,5E,7E,11R,12S,13E,15R,17S,18S,19E,21R,23S,24R,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide](https://plantaedb.com/storage/docs/compounds/2023/11/eddf80c0-85eb-11ee-92a9-e5030a36ac76.jpg "2D Structure of N-[(E,4S,5R,9R,10R,11R)-11-[(3R,5E,7E,11R,12S,13E,15R,17S,18S,19E,21R,23S,24R,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.39% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.25% | 90.08% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.06% | 85.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.53% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.62% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.53% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.46% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.43% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.08% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.97% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.98% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.76% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.52% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.46% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.23% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.00% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.47% | 82.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.46% | 97.79% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.37% | 98.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.32% | 97.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.96% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.59% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.19% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.10% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.47% | 100.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 81.00% | 97.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.85% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162930289 |
| LOTUS | LTS0083750 |
| wikiData | Q105150337 |