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Mycobactin J

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 229b92ed-22e3-41bb-87a4-1f1b6ebd5060
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-hexadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H71N5O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-29-39(52)49(57)30-23-22-27-36(47-42(54)40-33(4)59-43(48-40)34-25-19-20-28-37(34)51)45(56)60-38(6-2)32(3)41(53)46-35-26-21-24-31-50(58)44(35)55/h18-20,25,28-29,32-33,35-36,38,40,51,57-58H,5-17,21-24,26-27,30-31H2,1-4H3,(H,46,53)(H,47,54)/b29-18-/t32-,33+,35-,36-,38+,40-/m0/s1
InChI Key HWPGTWGCGXNKHI-RQMZFSEBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C45H71N5O10
Molecular Weight 842.10 g/mol
Exact Mass 841.52009348 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 9.00
Atomic LogP (AlogP) 6.90
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 27

Synonyms

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SCHEMBL29629109

2D Structure

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2D Structure of Mycobactin J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8074 80.74%
Caco-2 - 0.8554 85.54%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4806 48.06%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8035 80.35%
OATP1B3 inhibitior + 0.9217 92.17%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7811 78.11%
BSEP inhibitior + 0.9703 97.03%
P-glycoprotein inhibitior + 0.7500 75.00%
P-glycoprotein substrate + 0.7994 79.94%
CYP3A4 substrate + 0.7503 75.03%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate - 0.8752 87.52%
CYP3A4 inhibition + 0.8869 88.69%
CYP2C9 inhibition - 0.7036 70.36%
CYP2C19 inhibition - 0.6924 69.24%
CYP2D6 inhibition - 0.8476 84.76%
CYP1A2 inhibition - 0.8029 80.29%
CYP2C8 inhibition + 0.7062 70.62%
CYP inhibitory promiscuity - 0.6711 67.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5616 56.16%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.7596 75.96%
Skin corrosion - 0.9206 92.06%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4126 41.26%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6237 62.37%
skin sensitisation - 0.8302 83.02%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4914 49.14%
Acute Oral Toxicity (c) III 0.6061 60.61%
Estrogen receptor binding + 0.8425 84.25%
Androgen receptor binding + 0.7888 78.88%
Thyroid receptor binding + 0.5529 55.29%
Glucocorticoid receptor binding + 0.6867 68.67%
Aromatase binding + 0.6050 60.50%
PPAR gamma + 0.7538 75.38%
Honey bee toxicity - 0.7737 77.37%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7037 70.37%
Fish aquatic toxicity + 0.9839 98.39%

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 99.86% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.81% 93.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.58% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.44% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.40% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.21% 90.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.81% 91.81%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.33% 98.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.26% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.39% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.18% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.72% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.17% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.57% 97.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.41% 100.00%
CHEMBL5028 O14672 ADAM10 89.03% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.58% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.03% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 86.95% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.79% 95.89%
CHEMBL4072 P07858 Cathepsin B 86.71% 93.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.05% 97.14%
CHEMBL3891 P07384 Calpain 1 85.82% 93.04%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.38% 92.12%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.11% 83.00%
CHEMBL3401 O75469 Pregnane X receptor 84.84% 94.73%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.79% 95.83%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.48% 93.03%
CHEMBL2514 O95665 Neurotensin receptor 2 83.17% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.28% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.06% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.47% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.16% 86.33%

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 135449521
LOTUS LTS0227384
wikiData Q105034766