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Exochelin MS

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 29814ba1-82cb-4ff8-b5fa-3f60dd7bcacd
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-amino-5-[[2-[[2-amino-5-[3-[[2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]propanoyl-hydroxyamino]pentanoyl]amino]-3-hydroxybutanoyl]-hydroxyamino]pentanoic acid
SMILES (Canonical) CC(C(C(=O)N(CCCC(C(=O)O)N)O)NC(=O)C(CCCN(C(=O)CCNC(=O)C(CCCN(C=O)O)N)O)N)O
SMILES (Isomeric) CC(C(C(=O)N(CCCC(C(=O)O)N)O)NC(=O)C(CCCN(C(=O)CCNC(=O)C(CCCN(C=O)O)N)O)N)O
InChI InChI=1S/C23H44N8O11/c1-14(33)19(22(37)31(42)12-4-7-17(26)23(38)39)28-21(36)16(25)6-3-11-30(41)18(34)8-9-27-20(35)15(24)5-2-10-29(40)13-32/h13-17,19,33,40-42H,2-12,24-26H2,1H3,(H,27,35)(H,28,36)(H,38,39)
InChI Key AHHBHDOBNNJFAK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H44N8O11
Molecular Weight 608.60 g/mol
Exact Mass 608.31295425 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP -7.60
Atomic LogP (AlogP) -3.95
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 22

Synonyms

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2-amino-5-((2-((2-amino-5-(3-((2-amino-5-(formyl(hydroxy)amino)pentanoyl)amino)propanoyl-hydroxyamino)pentanoyl)amino)-3-hydroxybutanoyl)-hydroxyamino)pentanoic acid
2-Amino-5-(2-((2-amino-5-(3-((2-amino-1-hydroxy-5-(N-hydroxyformamido)pentylidene)amino)-N-hydroxypropanamido)-1-hydroxypentylidene)amino)-N,3-dihydroxybutanamido)pentanoate
2-Amino-5-(2-{[2-amino-5-(3-{[2-amino-1-hydroxy-5-(N-hydroxyformamido)pentylidene]amino}-N-hydroxypropanamido)-1-hydroxypentylidene]amino}-N,3-dihydroxybutanamido)pentanoate
2-amino-5-[[2-[[2-amino-5-[3-[[2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]propanoyl-hydroxyamino]pentanoyl]amino]-3-hydroxybutanoyl]-hydroxyamino]pentanoic acid
RefChem:139770
SCHEMBL29855399
CHEBI:197790
2-amino-5-[[2-[[2-amino-5-[3-[[2-amino-5-[ormyl(hydroxy)amino]pentanoyl]amino]propanoyl-hydroxyamino]pentanoyl]amino]-3-hydroxybutanoyl]-hydroxyamino]pentanoic acid

2D Structure

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2D Structure of Exochelin MS

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8325 83.25%
Caco-2 - 0.8639 86.39%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6675 66.75%
OATP2B1 inhibitior - 0.5695 56.95%
OATP1B1 inhibitior + 0.8970 89.70%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6765 67.65%
P-glycoprotein inhibitior + 0.6570 65.70%
P-glycoprotein substrate + 0.6867 68.67%
CYP3A4 substrate + 0.6179 61.79%
CYP2C9 substrate - 0.6154 61.54%
CYP2D6 substrate - 0.8050 80.50%
CYP3A4 inhibition - 0.8441 84.41%
CYP2C9 inhibition - 0.8427 84.27%
CYP2C19 inhibition - 0.7946 79.46%
CYP2D6 inhibition - 0.9090 90.90%
CYP1A2 inhibition - 0.8699 86.99%
CYP2C8 inhibition - 0.7844 78.44%
CYP inhibitory promiscuity - 0.9744 97.44%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.6300 63.00%
Carcinogenicity (trinary) Non-required 0.4981 49.81%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.7656 76.56%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7468 74.68%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5969 59.69%
skin sensitisation - 0.8597 85.97%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.4849 48.49%
Acute Oral Toxicity (c) III 0.6069 60.69%
Estrogen receptor binding + 0.7445 74.45%
Androgen receptor binding - 0.5127 51.27%
Thyroid receptor binding + 0.5598 55.98%
Glucocorticoid receptor binding - 0.4759 47.59%
Aromatase binding + 0.6240 62.40%
PPAR gamma + 0.6001 60.01%
Honey bee toxicity - 0.8991 89.91%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity - 0.8335 83.35%

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 98.81% 98.95%
CHEMBL236 P41143 Delta opioid receptor 98.09% 99.35%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.53% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.98% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.79% 93.56%
CHEMBL233 P35372 Mu opioid receptor 94.79% 97.93%
CHEMBL2514 O95665 Neurotensin receptor 2 93.18% 100.00%
CHEMBL1795117 Q8TEK3 Histone-lysine N-methyltransferase, H3 lysine-79 specific 92.43% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.14% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.86% 93.10%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.55% 90.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.40% 94.45%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.39% 92.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.91% 96.47%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.45% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.90% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.72% 94.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.33% 95.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.08% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.95% 97.21%
CHEMBL1255126 O15151 Protein Mdm4 86.94% 90.20%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.81% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.74% 97.29%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.49% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.09% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.94% 96.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.92% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.34% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.92% 96.90%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.91% 98.33%
CHEMBL221 P23219 Cyclooxygenase-1 81.88% 90.17%
CHEMBL5028 O14672 ADAM10 81.86% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.78% 95.89%
CHEMBL3836 P53667 LIM domain kinase 1 80.52% 90.05%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.40% 97.23%

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 139583168
LOTUS LTS0159948
wikiData Q75055195