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2-[[2-[1-[[2-[[2-[[4-amino-2-[[2-[2-hydroxy-2-(1H-imidazol-5-yl)-1-(octanoylamino)ethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-2-carboxy-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]-3-hydroxybutanedioic acid

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 1ac35583-6adc-4bf9-97df-79c70ed21031
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[2-[1-[[2-[[2-[[4-amino-2-[[2-[2-hydroxy-2-(1H-imidazol-5-yl)-1-(octanoylamino)ethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-2-carboxy-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]-3-hydroxybutanedioic acid
SMILES (Canonical) CCCCCCCC(=O)NC(C1=NCCC(N1)C(=O)NC(CCN)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C2=NCCC(N2)C(=O)NC(C(C(=O)O)O)C(=O)O)C(C(=O)O)O)C(C3=CN=CN3)O
SMILES (Isomeric) CCCCCCCC(=O)NC(C1=NCCC(N1)C(=O)NC(CCN)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C2=NCCC(N2)C(=O)NC(C(C(=O)O)O)C(=O)O)C(C(=O)O)O)C(C3=CN=CN3)O
InChI InChI=1S/C40H63N13O17/c1-2-3-4-5-6-7-24(56)51-25(28(57)21-14-42-17-45-21)31-43-12-9-19(46-31)34(61)48-18(8-11-41)33(60)49-22(15-54)36(63)50-23(16-55)37(64)52-26(29(58)39(67)68)32-44-13-10-20(47-32)35(62)53-27(38(65)66)30(59)40(69)70/h14,17-20,22-23,25-30,54-55,57-59H,2-13,15-16,41H2,1H3,(H,42,45)(H,43,46)(H,44,47)(H,48,61)(H,49,60)(H,50,63)(H,51,56)(H,52,64)(H,53,62)(H,65,66)(H,67,68)(H,69,70)
InChI Key JFCQNHVFMJQOBK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H63N13O17
Molecular Weight 998.00 g/mol
Exact Mass 997.44648759 g/mol
Topological Polar Surface Area (TPSA) 491.00 Ų
XlogP -9.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-[1-[[2-[[2-[[4-amino-2-[[2-[2-hydroxy-2-(1H-imidazol-5-yl)-1-(octanoylamino)ethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-2-carboxy-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]-3-hydroxybutanedioic acid

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.33% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.23% 99.17%
CHEMBL2581 P07339 Cathepsin D 99.01% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 96.21% 83.82%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.84% 98.33%
CHEMBL221 P23219 Cyclooxygenase-1 95.78% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.65% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.00% 97.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.29% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.20% 98.05%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.89% 91.81%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.70% 97.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.22% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 91.49% 100.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 91.37% 82.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.82% 91.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.72% 96.90%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 90.28% 94.55%
CHEMBL259 P32245 Melanocortin receptor 4 89.91% 95.38%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.89% 93.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.83% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.52% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.32% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.23% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.21% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.88% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.54% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.02% 95.50%
CHEMBL3837 P07711 Cathepsin L 87.59% 96.61%
CHEMBL255 P29275 Adenosine A2b receptor 86.24% 98.59%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.54% 95.89%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 84.45% 95.42%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.39% 92.88%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 84.35% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.29% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.29% 97.29%
CHEMBL1255126 O15151 Protein Mdm4 81.94% 90.20%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.18% 95.00%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 80.48% 98.24%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.09% 92.86%

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 163192788
LOTUS LTS0101677
wikiData Q105126601