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Trichokindin-IIIb

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 9f6aed0a-47d1-4e1a-a670-9bf2cb2e2692
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 2-[[2-[[2-[[2-[[1-[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylbutanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
SMILES (Canonical) CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)(CC)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C
SMILES (Isomeric) CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)(CC)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C
InChI InChI=1S/C82H144N20O22/c1-28-81(26,101-70(121)79(22,23)94-57(108)45(9)85-60(111)53(41-104)92-66(117)74(12,13)93-47(11)105)71(122)90-50(33-35-56(84)107)61(112)95-76(16,17)67(118)91-52(39-44(7)8)63(114)96-75(14,15)65(116)86-46(10)58(109)98-82(27,29-2)72(123)100-80(24,25)73(124)102-36-30-31-54(102)64(115)88-51(38-43(5)6)62(113)97-78(20,21)69(120)99-77(18,19)68(119)89-49(32-34-55(83)106)59(110)87-48(40-103)37-42(3)4/h42-46,48-54,103-104H,28-41H2,1-27H3,(H2,83,106)(H2,84,107)(H,85,111)(H,86,116)(H,87,110)(H,88,115)(H,89,119)(H,90,122)(H,91,118)(H,92,117)(H,93,105)(H,94,108)(H,95,112)(H,96,114)(H,97,113)(H,98,109)(H,99,120)(H,100,123)(H,101,121)
InChI Key UAKAFTJYXDYGLH-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C82H144N20O22
Molecular Weight 1762.10 g/mol
Exact Mass 1761.07640630 g/mol
Topological Polar Surface Area (TPSA) 642.00 Ų
XlogP -1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Trichokindin-IIIb

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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
CHEMBL3837 P07711 Cathepsin L 99.76% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.05% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.61% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.32% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.10% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.74% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 97.69% 94.45%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 97.49% 98.94%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 97.26% 97.43%
CHEMBL4625 Q07817 Apoptosis regulator Bcl-X 96.98% 99.77%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 96.09% 98.24%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 96.07% 92.38%
CHEMBL340 P08684 Cytochrome P450 3A4 96.01% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.35% 96.47%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 94.84% 96.67%
CHEMBL259 P32245 Melanocortin receptor 4 94.69% 95.38%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 94.65% 96.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.53% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.45% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.31% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.27% 98.05%
CHEMBL237 P41145 Kappa opioid receptor 94.08% 98.10%
CHEMBL2514 O95665 Neurotensin receptor 2 93.83% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.90% 95.71%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 92.90% 83.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.76% 97.14%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 92.34% 87.16%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.29% 82.69%
CHEMBL4123 P30989 Neurotensin receptor 1 91.87% 96.67%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 91.87% 97.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 91.83% 94.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.80% 97.64%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 91.46% 97.47%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.45% 93.10%
CHEMBL3176 O43603 Galanin receptor 2 91.45% 98.89%
CHEMBL230 P35354 Cyclooxygenase-2 90.99% 89.63%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.86% 96.31%
CHEMBL1873 P00750 Tissue-type plasminogen activator 88.28% 93.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.15% 94.66%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.91% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.88% 95.89%
CHEMBL321 P14780 Matrix metalloproteinase 9 87.60% 92.12%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.47% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.23% 97.50%
CHEMBL249 P25103 Neurokinin 1 receptor 87.07% 99.17%
CHEMBL274 P51681 C-C chemokine receptor type 5 86.40% 98.77%
CHEMBL3018 Q9Y5Y6 Matriptase 86.18% 98.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.12% 93.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.08% 97.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.06% 83.10%
CHEMBL236 P41143 Delta opioid receptor 85.81% 99.35%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.64% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.50% 96.90%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.03% 97.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.36% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.23% 92.86%
CHEMBL2474 P53582 Methionine aminopeptidase 1 84.10% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.82% 99.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.80% 93.04%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.80% 96.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.74% 95.50%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 83.55% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.55% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.53% 90.71%
CHEMBL206 P03372 Estrogen receptor alpha 83.23% 97.64%
CHEMBL255 P29275 Adenosine A2b receptor 83.22% 98.59%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.09% 96.38%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 83.02% 96.28%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.55% 98.46%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.22% 98.57%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.84% 95.00%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 81.83% 95.27%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.47% 95.89%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.37% 91.81%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.31% 95.36%
CHEMBL3691 Q13822 Autotaxin 81.10% 96.39%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.08% 86.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.62% 90.08%
CHEMBL267 P12931 Tyrosine-protein kinase SRC 80.35% 95.69%
CHEMBL5028 O14672 ADAM10 80.31% 97.50%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 80.31% 92.80%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139585621
LOTUS LTS0055961
wikiData Q77483796