Cyanopeptolin 1034
| Internal ID | e529ba2a-3353-4f4b-87ce-622e7dcc373e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[15-(4-aminobutyl)-2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H78N8O13/c1-6-8-9-10-14-20-42(63)55-38(26-28-44(65)66)48(68)59-46-33(4)74-53(73)45(32(3)7-2)58-49(69)40(30-35-21-23-36(62)24-22-35)60(5)52(72)41(31-34-17-12-11-13-18-34)61-43(64)27-25-39(51(61)71)57-47(67)37(56-50(46)70)19-15-16-29-54/h11-13,17-18,21-24,32-33,37-41,43,45-46,62,64H,6-10,14-16,19-20,25-31,54H2,1-5H3,(H,55,63)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,65,66) |
| InChI Key | VRDHHEHNPQTZLR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H78N8O13 |
| Molecular Weight | 1035.20 g/mol |
| Exact Mass | 1034.56883457 g/mol |
| Topological Polar Surface Area (TPSA) | 316.00 Ų |
| XlogP | 2.30 |
| 5-[[15-(4-aminobutyl)-2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid |
| 4-((15-(4-aminobutyl)-2-benzyl-8-(butan-2-yl)-6,13,16,21-tetrahydroxy-5-((4-hydroxyphenyl)methyl)-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosa-6,13,16-trien-12-yl)-C-hydroxycarbonimidoyl)-4-((1-hydroxyoctylidene)amino)butanoate |
| 4-{[15-(4-aminobutyl)-2-benzyl-8-(butan-2-yl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyoctylidene)amino]butanoate |
| 5-((15-(4-aminobutyl)-2-benzyl-8-butan-2-yl-21-hydroxy-5-((4-hydroxyphenyl)methyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docosan-12-yl)amino)-4-(octanoylamino)-5-oxopentanoic acid |
| RefChem:129078 |
| CHEBI:214754 |
| DTXSID901047797 |
| 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 | 99.95% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.40% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.51% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.30% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.86% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.55% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.21% | 95.89% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.25% | 92.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.43% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.21% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.20% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.80% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.66% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.36% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.86% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.45% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.30% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.11% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.22% | 97.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.62% | 99.23% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.84% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.86% | 96.90% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.67% | 97.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.42% | 93.04% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.36% | 95.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.13% | 96.25% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.03% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.54% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.50% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.36% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.09% | 92.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.90% | 85.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.75% | 97.06% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.19% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.17% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.00% | 93.10% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 80.70% | 88.10% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.50% | 98.57% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.46% | 89.50% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.02% | 82.86% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 146683912 |
| LOTUS | LTS0135102 |
| wikiData | Q104203162 |