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mycobactin T

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 c8b92fcd-5fc7-4ec6-bc09-fc6024ecd2ad
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name [(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[hydroxy(icosanoyl)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2COC(=N2)C3=CC=CC=C3O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(C1=O)O)NC(=O)[C@H]2COC(=N2)C3=CC=CC=C3O)O
InChI InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39-/m1/s1
InChI Key FLJNVPAGIYBTDU-VBCJCOOLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H75N5O10
Molecular Weight 858.10 g/mol
Exact Mass 857.55139361 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 9.80
Atomic LogP (AlogP) 7.66
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 31

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of mycobactin T

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8234 82.34%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4753 47.53%
OATP2B1 inhibitior - 0.5801 58.01%
OATP1B1 inhibitior + 0.8387 83.87%
OATP1B3 inhibitior + 0.9258 92.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7811 78.11%
BSEP inhibitior + 0.9567 95.67%
P-glycoprotein inhibitior + 0.7433 74.33%
P-glycoprotein substrate + 0.7888 78.88%
CYP3A4 substrate + 0.7515 75.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8556 85.56%
CYP3A4 inhibition + 0.5302 53.02%
CYP2C9 inhibition - 0.7333 73.33%
CYP2C19 inhibition - 0.7134 71.34%
CYP2D6 inhibition - 0.8479 84.79%
CYP1A2 inhibition - 0.8137 81.37%
CYP2C8 inhibition + 0.6670 66.70%
CYP inhibitory promiscuity - 0.7208 72.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5874 58.74%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.7676 76.76%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6210 62.10%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.6343 63.43%
skin sensitisation - 0.8314 83.14%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.9271 92.71%
Acute Oral Toxicity (c) III 0.6079 60.79%
Estrogen receptor binding + 0.8156 81.56%
Androgen receptor binding + 0.7671 76.71%
Thyroid receptor binding - 0.4944 49.44%
Glucocorticoid receptor binding + 0.6558 65.58%
Aromatase binding + 0.6263 62.63%
PPAR gamma + 0.7337 73.37%
Honey bee toxicity - 0.7967 79.67%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6753 67.53%
Fish aquatic toxicity + 0.9667 96.67%

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 99.94% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.82% 93.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.70% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.84% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.31% 90.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 96.13% 91.81%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.95% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.83% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.62% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.44% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.05% 95.56%
CHEMBL5028 O14672 ADAM10 89.15% 97.50%
CHEMBL321 P14780 Matrix metalloproteinase 9 88.76% 92.12%
CHEMBL5255 O00206 Toll-like receptor 4 87.95% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.50% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 87.06% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.47% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.58% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.42% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 84.83% 90.17%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.46% 96.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.85% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.47% 96.00%
CHEMBL2535 P11166 Glucose transporter 83.11% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.11% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.48% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.79% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.74% 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 136041712
LOTUS LTS0182681
wikiData Q104997164