(3R)-N-[(2S)-1-[[(3R,7E,9R,12R,16R,19R)-12-[(2R)-butan-2-yl]-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
| Internal ID | ca728d22-ff91-4eb1-b9a3-73b008b63598 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (3R)-N-[(2S)-1-[[(3R,7E,9R,12R,16R,19R)-12-[(2R)-butan-2-yl]-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H62N10O9/c1-6-23(3)20-33(54)46-25(5)36(56)49-30-22-45-32(53)17-14-27(21-26-12-15-28(52)16-13-26)47-38(58)34(24(4)7-2)50-39(59)35(55)29(10-8-18-44-41(42)43)48-37(57)31-11-9-19-51(31)40(30)60/h12-17,23-25,27,29-31,34,52H,6-11,18-22H2,1-5H3,(H,45,53)(H,46,54)(H,47,58)(H,48,57)(H,49,56)(H,50,59)(H4,42,43,44)/b17-14+/t23-,24-,25+,27+,29-,30-,31-,34-/m1/s1 |
| InChI Key | SJGLOQSIMVYUEK-YVCYATEHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H62N10O9 |
| Molecular Weight | 839.00 g/mol |
| Exact Mass | 838.47012359 g/mol |
| Topological Polar Surface Area (TPSA) | 297.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (3R)-N-[(2S)-1-[[(3R,7E,9R,12R,16R,19R)-12-[(2R)-butan-2-yl]-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/d35f55c0-85dd-11ee-926f-e525b55320b7.jpg "2D Structure of (3R)-N-[(2S)-1-[[(3R,7E,9R,12R,16R,19R)-12-[(2R)-butan-2-yl]-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.86% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.66% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 99.35% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.02% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 97.09% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.67% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.06% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 94.24% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.53% | 95.89% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.01% | 95.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.88% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.56% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.07% | 93.03% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.85% | 94.66% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.68% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.40% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.39% | 92.88% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.33% | 99.35% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.66% | 98.05% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 88.41% | 91.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.15% | 92.97% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.60% | 100.00% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 86.44% | 96.69% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.07% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.04% | 93.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.64% | 98.59% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.03% | 91.38% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 83.92% | 90.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.90% | 89.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.77% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.70% | 96.47% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.65% | 97.64% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.57% | 82.69% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.45% | 96.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.35% | 97.29% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.31% | 88.56% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.87% | 96.76% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.18% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 81.73% | 98.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.30% | 96.90% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.20% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.89% | 89.00% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 80.72% | 99.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.15% | 95.56% |
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 | 162909268 |
| LOTUS | LTS0163870 |
| wikiData | Q105254281 |