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Antrimycin

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 950f7c29-f572-4083-96c4-be4d3a9da424
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(E)-2-[[(2S)-2-[[(3S)-2-[(2S,3S)-3-amino-2-[[(2S)-2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoyl]amino]butanoyl]-4,5-dihydro-3H-pyridazine-3-carbonyl]amino]propanoyl]amino]-3-methylpent-2-enoyl]amino]-3-hydroxypropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H47N9O11/c1-6-13(2)19(24(44)34-17(10-38)26(46)47)35-21(41)15(4)32-23(43)18-8-7-9-31-37(18)25(45)20(14(3)29)36-22(42)16(5)33-27(48)28(30,11-39)12-40/h9,14-18,20,38-40H,6-8,10-12,29-30H2,1-5H3,(H,32,43)(H,33,48)(H,34,44)(H,35,41)(H,36,42)(H,46,47)/b19-13+/t14-,15-,16-,17-,18-,20-/m0/s1
InChI Key JIGYSKMCUNIKPN-KYVSZOTASA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C28H47N9O11
Molecular Weight 685.70 g/mol
Exact Mass 685.33950335 g/mol
Topological Polar Surface Area (TPSA) 328.00 Ų
XlogP -7.20

Synonyms

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Antrimycin A
Cirratiomycin B
80801-26-9
L-Serine, 2-(hydroxymethyl)seryl-L-alanyl-L-erythro-alpha,beta-diaminobutyryl-L-2,3,4,5-tetrahydro-3-pyridazinecarbonyl-L-alanyl-(E)-2,3-didehydroisoleucyl-
((E)-2-((S)-2-((S)-2-((2S,3S)-3-amino-2-((S)-2-(2-amino-3-hydroxy-2-(hydroxymethyl)propanamido)propanamido)butanoyl)-2,3,4,5-tetrahydropyridazine-3-carboxamido)propanamido)-3-methylpent-2-enoyl)-L-serine
(2S)-2-[[(E)-2-[[(2S)-2-[[(3S)-2-[(2S,3S)-3-amino-2-[[(2S)-2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoyl]amino]butanoyl]-4,5-dihydro-3H-pyridazine-3-carbonyl]amino]propanoyl]amino]-3-methylpent-2-enoyl]amino]-3-hydroxypropanoic acid
(2S)-2-[[(E)-2-[[(2S)-2-[[(3S)-2-[(2S,3S)-3-amino-2-[[(2S)-2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoyl]amino]butanoyl]-4,5-dihydro-3H-pyridazine-3-carbonyl]amino]propanoyl]amino]-3-methyl-pent-2-enoyl]amino]-3-hydroxy-propanoic acid

2D Structure

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2D Structure of Antrimycin

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
CHEMBL4040 P28482 MAP kinase ERK2 99.97% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.56% 98.95%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.96% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.50% 93.56%
CHEMBL4072 P07858 Cathepsin B 93.63% 93.67%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.61% 97.23%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.35% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.81% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.19% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.65% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.54% 94.66%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.93% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.65% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 86.33% 98.59%
CHEMBL4015 P41597 C-C chemokine receptor type 2 86.24% 98.57%
CHEMBL226 P30542 Adenosine A1 receptor 85.85% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.61% 95.56%
CHEMBL1873 P00750 Tissue-type plasminogen activator 84.63% 93.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 84.41% 98.24%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.39% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 84.09% 91.19%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.07% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.57% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.49% 90.71%
CHEMBL5028 O14672 ADAM10 82.46% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.34% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.28% 100.00%
CHEMBL3384 Q16512 Protein kinase N1 81.72% 80.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.34% 93.03%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 81.24% 95.27%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.09% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.77% 96.47%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 5481225
LOTUS LTS0062168
wikiData Q77483942