(2S,3R,4E,6E)-N-[(E)-1-[[(1S,4R,10R,13E,16S,31S,32S,35R)-10-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-4-(3-amino-3-oxopropyl)-13-ethylidene-21-hydroxy-35-[(1R)-1-hydroxyethyl]-31-methyl-3,6,9,12,15,29,33,36-octaoxo-2,5,8,11,14,24,26,30,34,37-decazatetracyclo[14.12.9.118,22.023,27]octatriaconta-18(38),19,21,23(27),24-pentaen-32-yl]amino]-1-oxobut-2-en-2-yl]-2-hydroxy-3-[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadeca-4,6-dienamide
| Internal ID | 356bf682-c6e6-42ac-850d-55801393e43c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S,3R,4E,6E)-N-[(E)-1-[[(1S,4R,10R,13E,16S,31S,32S,35R)-10-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-4-(3-amino-3-oxopropyl)-13-ethylidene-21-hydroxy-35-[(1R)-1-hydroxyethyl]-31-methyl-3,6,9,12,15,29,33,36-octaoxo-2,5,8,11,14,24,26,30,34,37-decazatetracyclo[14.12.9.118,22.023,27]octatriaconta-18(38),19,21,23(27),24-pentaen-32-yl]amino]-1-oxobut-2-en-2-yl]-2-hydroxy-3-[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadeca-4,6-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C63H90N14O21/c1-6-9-10-11-12-13-14-15-16-17-18-43(98-63-53(87)51(85)42(81)28-97-63)52(86)62(96)72-35(8-3)54(88)75-47-30(4)69-57(91)39-25-37-49(68-29-67-37)33-23-32(19-21-40(33)79)24-38(74-61(95)48(31(5)78)76-60(47)94)58(92)71-34(7-2)55(89)77-50(41(80)26-45(65)83)59(93)66-27-46(84)70-36(56(90)73-39)20-22-44(64)82/h7-8,15-19,21,23,29-31,36,38-39,41-43,47-48,50-53,63,78-81,85-87H,6,9-14,20,22,24-28H2,1-5H3,(H2,64,82)(H2,65,83)(H,66,93)(H,67,68)(H,69,91)(H,70,84)(H,71,92)(H,72,96)(H,73,90)(H,74,95)(H,75,88)(H,76,94)(H,77,89)/b16-15+,18-17+,34-7+,35-8+/t30-,31+,36+,38-,39-,41-,42+,43+,47-,48+,50+,51-,52-,53-,63+/m0/s1 |
| InChI Key | LOCMZJSPURXNGX-UJSQUZMCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C63H90N14O21 |
| Molecular Weight | 1379.50 g/mol |
| Exact Mass | 1378.64049593 g/mol |
| Topological Polar Surface Area (TPSA) | 566.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4E,6E)-N-[(E)-1-[[(1S,4R,10R,13E,16S,31S,32S,35R)-10-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-4-(3-amino-3-oxopropyl)-13-ethylidene-21-hydroxy-35-[(1R)-1-hydroxyethyl]-31-methyl-3,6,9,12,15,29,33,36-octaoxo-2,5,8,11,14,24,26,30,34,37-decazatetracyclo[14.12.9.118,22.023,27]octatriaconta-18(38),19,21,23(27),24-pentaen-32-yl]amino]-1-oxobut-2-en-2-yl]-2-hydroxy-3-[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadeca-4,6-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/8f410500-84f5-11ee-8e26-a359672e97eb.jpg "2D Structure of (2S,3R,4E,6E)-N-[(E)-1-[[(1S,4R,10R,13E,16S,31S,32S,35R)-10-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-4-(3-amino-3-oxopropyl)-13-ethylidene-21-hydroxy-35-[(1R)-1-hydroxyethyl]-31-methyl-3,6,9,12,15,29,33,36-octaoxo-2,5,8,11,14,24,26,30,34,37-decazatetracyclo[14.12.9.118,22.023,27]octatriaconta-18(38),19,21,23(27),24-pentaen-32-yl]amino]-1-oxobut-2-en-2-yl]-2-hydroxy-3-[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadeca-4,6-dienamide")
| 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 | 99.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.42% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.36% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.28% | 99.35% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.08% | 85.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 97.87% | 92.88% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 97.83% | 91.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.84% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 96.77% | 91.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.15% | 83.82% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.82% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.19% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.77% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.36% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.86% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.29% | 95.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.06% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.72% | 94.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.49% | 83.10% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.80% | 95.71% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 90.28% | 80.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.16% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.65% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.62% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.05% | 93.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.95% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.64% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.60% | 98.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.38% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.68% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.52% | 94.73% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.09% | 98.03% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.74% | 93.10% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 85.53% | 88.84% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.43% | 90.24% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.32% | 82.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.91% | 99.15% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.52% | 85.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.41% | 100.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.99% | 97.53% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.97% | 89.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.97% | 83.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.38% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.63% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.52% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.34% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.26% | 90.08% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 82.11% | 95.20% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.98% | 97.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.91% | 95.83% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.51% | 89.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.68% | 95.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.67% | 94.80% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.64% | 97.64% |
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 | 10796541 |
| LOTUS | LTS0093779 |
| wikiData | Q105154640 |