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Erythrochelin

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 c5c6bd9e-98b4-41c0-ac1e-92ab8e97acbc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2R)-2-acetamido-5-[acetyl(hydroxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-3-hydroxy-1-oxopropan-2-yl]pentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H41N7O11/c1-14(33)25-17(7-4-10-29(40)15(2)34)21(36)28-20(13-32)24(39)31(42)12-6-9-19-23(38)26-18(22(37)27-19)8-5-11-30(41)16(3)35/h17-20,32,40-42H,4-13H2,1-3H3,(H,25,33)(H,26,38)(H,27,37)(H,28,36)/t17-,18+,19+,20-/m1/s1
InChI Key OHIZVXAYPZKILQ-FUMNGEBKSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C24H41N7O11
Molecular Weight 603.60 g/mol
Exact Mass 603.28640515 g/mol
Topological Polar Surface Area (TPSA) 258.00 Ų
XlogP -4.00
Atomic LogP (AlogP) -3.01
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 17

Synonyms

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(2R)-2-acetamido-5-(acetyl(hydroxy)amino)-N-((2R)-1-(3-((2S,5S)-5-(3-(acetyl(hydroxy)amino)propyl)-3,6-dioxopiperazin-2-yl)propyl-hydroxyamino)-3-hydroxy-1-oxopropan-2-yl)pentanamide
(2R)-2-acetamido-5-[acetyl(hydroxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-3-hydroxy-1-oxopropan-2-yl]pentanamide
RefChem:137763
SCHEMBL29827982
CHEBI:208808

2D Structure

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2D Structure of Erythrochelin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6719 67.19%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7118 71.18%
OATP2B1 inhibitior + 0.5716 57.16%
OATP1B1 inhibitior + 0.8922 89.22%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.4617 46.17%
P-glycoprotein inhibitior + 0.6781 67.81%
P-glycoprotein substrate + 0.7810 78.10%
CYP3A4 substrate + 0.6334 63.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.8708 87.08%
CYP2C9 inhibition - 0.8718 87.18%
CYP2C19 inhibition - 0.8796 87.96%
CYP2D6 inhibition - 0.9002 90.02%
CYP1A2 inhibition - 0.9130 91.30%
CYP2C8 inhibition - 0.8697 86.97%
CYP inhibitory promiscuity - 0.9960 99.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.4875 48.75%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7600 76.00%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7338 73.38%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6166 61.66%
skin sensitisation - 0.8496 84.96%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.8076 80.76%
Acute Oral Toxicity (c) III 0.6018 60.18%
Estrogen receptor binding + 0.7163 71.63%
Androgen receptor binding + 0.5441 54.41%
Thyroid receptor binding - 0.5122 51.22%
Glucocorticoid receptor binding - 0.5148 51.48%
Aromatase binding + 0.5575 55.75%
PPAR gamma + 0.5780 57.80%
Honey bee toxicity - 0.8963 89.63%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.8933 89.33%

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
CHEMBL2581 P07339 Cathepsin D 97.91% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.11% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.32% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.04% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.68% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.76% 99.17%
CHEMBL259 P32245 Melanocortin receptor 4 90.76% 95.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.14% 96.90%
CHEMBL3837 P07711 Cathepsin L 89.35% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.56% 98.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.07% 88.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.28% 94.66%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.26% 97.64%
CHEMBL340 P08684 Cytochrome P450 3A4 87.14% 91.19%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.63% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.43% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 85.59% 83.82%
CHEMBL2514 O95665 Neurotensin receptor 2 85.17% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.43% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 84.30% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 84.19% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.26% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.22% 94.33%
CHEMBL3524 P56524 Histone deacetylase 4 80.12% 92.97%
CHEMBL256 P0DMS8 Adenosine A3 receptor 80.00% 95.93%

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 102171016
LOTUS LTS0060926
wikiData Q77490118