2-[(4E,8E,12E,16E)-21-[1-[(2,4-dioxopyrrolidin-3-ylidene)-hydroxymethyl]-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraenyl]pyrrolidine-1-carboximidamide
| Internal ID | 35508370-e577-4dd7-8b0a-598113af4ebe |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-3-ones |
| IUPAC Name | 2-[(4E,8E,12E,16E)-21-[1-[(2,4-dioxopyrrolidin-3-ylidene)-hydroxymethyl]-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraenyl]pyrrolidine-1-carboximidamide |
| SMILES (Canonical) | CC1=CC2C(CCCC2O)C(C1CCC(C)C(C(=CCC(C=CC(C)C(C=CCC(C(=CCC(CC3CCCN3C(=N)N)O)C)O)O)O)C)O)(C)C(=C4C(=O)CNC4=O)O |
| SMILES (Isomeric) | CC1=CC2C(CCCC2O)C(C1CCC(C)C(/C(=C/CC(/C=C/C(C)C(/C=C/CC(/C(=C/CC(CC3CCCN3C(=N)N)O)/C)O)O)O)/C)O)(C)C(=C4C(=O)CNC4=O)O |
| InChI | InChI=1S/C47H74N4O9/c1-27(38(54)12-8-13-39(55)28(2)16-21-34(53)25-32-10-9-23-51(32)46(48)49)15-19-33(52)20-17-29(3)43(58)30(4)18-22-36-31(5)24-35-37(11-7-14-40(35)56)47(36,6)44(59)42-41(57)26-50-45(42)60/h8,12,15-17,19,24,27,30,32-40,43,52-56,58-59H,7,9-11,13-14,18,20-23,25-26H2,1-6H3,(H3,48,49)(H,50,60)/b12-8+,19-15+,28-16+,29-17+,44-42? |
| InChI Key | XTPPJCGNCIQOEN-WLBYFZRGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H74N4O9 |
| Molecular Weight | 839.10 g/mol |
| Exact Mass | 838.54557995 g/mol |
| Topological Polar Surface Area (TPSA) | 241.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 2-[(4E,8E,12E,16E)-21-[1-[(2,4-dioxopyrrolidin-3-ylidene)-hydroxymethyl]-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraenyl]pyrrolidine-1-carboximidamide](https://plantaedb.com/storage/docs/compounds/2023/11/0c2d3ef0-85a0-11ee-9d67-792dd4ed7c56.jpg "2D Structure of 2-[(4E,8E,12E,16E)-21-[1-[(2,4-dioxopyrrolidin-3-ylidene)-hydroxymethyl]-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraenyl]pyrrolidine-1-carboximidamide")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.59% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 96.61% | 96.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.28% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.03% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.56% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.70% | 97.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.42% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.30% | 93.03% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.25% | 94.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.98% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.97% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.02% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.79% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.45% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.97% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.28% | 90.71% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.58% | 94.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.95% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.78% | 97.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.64% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.67% | 93.04% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.51% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.26% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.61% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.41% | 90.08% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.26% | 90.24% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.09% | 95.58% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.32% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.94% | 90.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.79% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.47% | 89.00% |
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 | 101212386 |
| LOTUS | LTS0084481 |
| wikiData | Q77493898 |