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Malonomicin

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 9b7bf6d6-64bc-46a2-9187-65d52f262586
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 2-[(2-amino-3-hydroxypropanoyl)amino]-2-[2-[2-(aminomethyl)-3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl]-2-oxoethyl]propanedioic acid
SMILES (Canonical) C(C1C(=C(C(=O)N1)C(=O)CC(C(=O)O)(C(=O)O)NC(=O)C(CO)N)O)N
SMILES (Isomeric) C(C1C(=C(C(=O)N1)C(=O)CC(C(=O)O)(C(=O)O)NC(=O)C(CO)N)O)N
InChI InChI=1S/C13H18N4O9/c14-2-5-8(20)7(10(22)16-5)6(19)1-13(11(23)24,12(25)26)17-9(21)4(15)3-18/h4-5,18,20H,1-3,14-15H2,(H,16,22)(H,17,21)(H,23,24)(H,25,26)
InChI Key IPQOAJQXCZEYLK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H18N4O9
Molecular Weight 374.30 g/mol
Exact Mass 374.10737816 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP -9.10
Atomic LogP (AlogP) -4.44
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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38249-71-7
Antibiotic K16
Malonomycin
K16
Antibiotic potassium 16
Propanedioic acid, ((2-amino-3-hydroxy-1-oxopropyl)amino)(2-(5-(aminom ethyl)-2,5-dihydro-4-hydroxy-2-oxo-1H-pyrrol-3-yl)-2-oxoethyl)-
Propanedioic acid, ((2-amino-3-hydroxy-1-oxopropyl)amino)(2-(5-(aminomethyl)-2,5-dihydro-4-hydroxy-2-oxo-1H-pyrrol-3-yl)-2-oxoethyl)-
DTXSID80959188
AKOS040734976
HY-121405
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Malonomicin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7703 77.03%
Caco-2 - 0.9368 93.68%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5078 50.78%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8859 88.59%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9003 90.03%
P-glycoprotein inhibitior - 0.8910 89.10%
P-glycoprotein substrate - 0.5635 56.35%
CYP3A4 substrate + 0.5075 50.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.9958 99.58%
CYP2C9 inhibition - 0.9277 92.77%
CYP2C19 inhibition - 0.9210 92.10%
CYP2D6 inhibition - 0.9315 93.15%
CYP1A2 inhibition - 0.8691 86.91%
CYP2C8 inhibition - 0.7734 77.34%
CYP inhibitory promiscuity - 0.9753 97.53%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6151 61.51%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9665 96.65%
Skin irritation - 0.7533 75.33%
Skin corrosion - 0.9263 92.63%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7687 76.87%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6611 66.11%
skin sensitisation - 0.8502 85.02%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6694 66.94%
Acute Oral Toxicity (c) III 0.5572 55.72%
Estrogen receptor binding - 0.6001 60.01%
Androgen receptor binding + 0.6767 67.67%
Thyroid receptor binding - 0.5740 57.40%
Glucocorticoid receptor binding + 0.6610 66.10%
Aromatase binding - 0.5415 54.15%
PPAR gamma + 0.8189 81.89%
Honey bee toxicity - 0.8473 84.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity - 0.9287 92.87%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.80% 91.11%
CHEMBL3437 Q16853 Amine oxidase, copper containing 92.74% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.56% 96.09%
CHEMBL233 P35372 Mu opioid receptor 90.82% 97.93%
CHEMBL2581 P07339 Cathepsin D 90.51% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 88.73% 98.03%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.61% 92.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.39% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.91% 93.03%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.63% 97.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.78% 97.09%
CHEMBL1255126 O15151 Protein Mdm4 83.68% 90.20%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.55% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.15% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 83.04% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.65% 92.88%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.34% 82.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.62% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 81.02% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.84% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.27% 95.58%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.23% 89.34%

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 54684011
LOTUS LTS0032473
wikiData Q105117399