2-[[(10S,16S,21S,24S,27S,28R)-21-butan-2-yl-16-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-12,15,17,20,23,26-hexaoxo-27-[[2-oxo-2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]amino]-28-propan-2-yl-3,5,7,11,14,19,22,25-octazapentacyclo[16.13.2.12,29.15,8.04,32]pentatriaconta-1,4(32),6,8(35),29(34),30-hexaene-10-carbonyl]amino]butanedioic acid
Internal ID | 2306c03b-b3ed-4f56-8d3a-8d311ef9e750 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
IUPAC Name | 2-[[(10S,16S,21S,24S,27S,28R)-21-butan-2-yl-16-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-12,15,17,20,23,26-hexaoxo-27-[[2-oxo-2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]amino]-28-propan-2-yl-3,5,7,11,14,19,22,25-octazapentacyclo[16.13.2.12,29.15,8.04,32]pentatriaconta-1,4(32),6,8(35),29(34),30-hexaene-10-carbonyl]amino]butanedioic acid |
SMILES (Canonical) | CCC(C)C1C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)NC(C(=O)N1)CC(C)C)NC(=O)C(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)CNC(=O)C(C2=O)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O)N=C6 |
SMILES (Isomeric) | CCC(C)[C@H]1C(=O)NC2CC3=C(NC4=C3C=CC(=C4)[C@H]([C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)NC(=O)C(=O)[C@@H]5CCC(=O)N5)C(C)C)N6C=C(C[C@H](NC(=O)CNC(=O)[C@H](C2=O)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O)N=C6 |
InChI | InChI=1S/C53H72N14O14/c1-7-25(6)41-49(77)62-33-18-30-28-11-10-26(40(24(4)5)42(50(78)63-34(15-23(2)3)48(76)65-41)66-51(79)44(73)31-12-13-37(68)59-31)16-32(28)61-45(30)67-21-27(58-22-67)17-35(47(75)64-36(52(80)81)19-39(70)71)60-38(69)20-57-46(74)29(43(33)72)9-8-14-56-53(54)55/h10-11,16,21-25,29,31,33-36,40-42,61H,7-9,12-15,17-20H2,1-6H3,(H,57,74)(H,59,68)(H,60,69)(H,62,77)(H,63,78)(H,64,75)(H,65,76)(H,66,79)(H,70,71)(H,80,81)(H4,54,55,56)/t25?,29-,31-,33?,34-,35-,36?,40+,41-,42-/m0/s1 |
InChI Key | DFIRDCQAIVHSCG-KPATUKEDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C53H72N14O14 |
Molecular Weight | 1129.20 g/mol |
Exact Mass | 1128.53524303 g/mol |
Topological Polar Surface Area (TPSA) | 440.00 Ų |
XlogP | 0.20 |
There are no found synonyms. |
![2D Structure of 2-[[(10S,16S,21S,24S,27S,28R)-21-butan-2-yl-16-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-12,15,17,20,23,26-hexaoxo-27-[[2-oxo-2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]amino]-28-propan-2-yl-3,5,7,11,14,19,22,25-octazapentacyclo[16.13.2.12,29.15,8.04,32]pentatriaconta-1,4(32),6,8(35),29(34),30-hexaene-10-carbonyl]amino]butanedioic acid 2D Structure of 2-[[(10S,16S,21S,24S,27S,28R)-21-butan-2-yl-16-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-12,15,17,20,23,26-hexaoxo-27-[[2-oxo-2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]amino]-28-propan-2-yl-3,5,7,11,14,19,22,25-octazapentacyclo[16.13.2.12,29.15,8.04,32]pentatriaconta-1,4(32),6,8(35),29(34),30-hexaene-10-carbonyl]amino]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ede7ba10-8547-11ee-989e-9d6a2e17d4e7.jpg)
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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.98% | 83.82% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.83% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 99.77% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.78% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.31% | 94.45% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.89% | 94.75% |
CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 96.17% | 90.24% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.91% | 97.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.79% | 99.17% |
CHEMBL2535 | P11166 | Glucose transporter | 95.38% | 98.75% |
CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 95.33% | 88.33% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.92% | 90.08% |
CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 94.43% | 94.36% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.96% | 90.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.77% | 95.89% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.33% | 93.99% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 92.32% | 98.59% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.09% | 93.56% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.89% | 97.23% |
CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.83% | 88.56% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.43% | 96.00% |
CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.35% | 97.64% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.89% | 86.33% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.55% | 93.10% |
CHEMBL1781 | P11387 | DNA topoisomerase I | 88.17% | 97.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.66% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.80% | 85.14% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.58% | 90.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.55% | 100.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.47% | 96.47% |
CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 84.38% | 99.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.78% | 99.23% |
CHEMBL2443 | P49862 | Kallikrein 7 | 83.09% | 94.00% |
CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.75% | 90.71% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.72% | 97.50% |
CHEMBL1628481 | P35414 | Apelin receptor | 81.50% | 97.89% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.28% | 90.24% |
CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.24% | 85.83% |
CHEMBL3776 | Q14790 | Caspase-8 | 80.62% | 97.06% |
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.
Celosia argentea |
Senna siamea |
PubChem | 101236343 |
LOTUS | LTS0092765 |
wikiData | Q105324196 |