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Carboxymycobactin-4

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 999cadf6-705a-40e3-8e39-bce860a6df62
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides
IUPAC Name (Z)-10-[hydroxy-[6-[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl]oxy-5-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-6-oxohexyl]amino]-10-oxodec-8-enoic acid
SMILES (Canonical) CCC(C(C)C(=O)NC1CCCCN(C1=O)O)OC(=O)C(CCCCN(C(=O)C=CCCCCCCC(=O)O)O)NC(=O)C2C(OC(=N2)C3=CC=CC=C3O)C
SMILES (Isomeric) CCC(C(C)C(=O)NC1CCCCN(C1=O)O)OC(=O)C(CCCCN(C(=O)/C=C\CCCCCCC(=O)O)O)NC(=O)C2C(OC(=N2)C3=CC=CC=C3O)C
InChI InChI=1S/C39H57N5O12/c1-4-31(25(2)35(49)40-28-18-13-16-24-44(54)38(28)51)56-39(52)29(41-36(50)34-26(3)55-37(42-34)27-17-11-12-20-30(27)45)19-14-15-23-43(53)32(46)21-9-7-5-6-8-10-22-33(47)48/h9,11-12,17,20-21,25-26,28-29,31,34,45,53-54H,4-8,10,13-16,18-19,22-24H2,1-3H3,(H,40,49)(H,41,50)(H,47,48)/b21-9-
InChI Key PYSZFJPJQMRMAY-NKVSQWTQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H57N5O12
Molecular Weight 787.90 g/mol
Exact Mass 787.40037227 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Carboxymycobactin-4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8093 80.93%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5293 52.93%
OATP2B1 inhibitior - 0.7134 71.34%
OATP1B1 inhibitior + 0.8055 80.55%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7811 78.11%
BSEP inhibitior + 0.9642 96.42%
P-glycoprotein inhibitior + 0.7517 75.17%
P-glycoprotein substrate + 0.7901 79.01%
CYP3A4 substrate + 0.7475 74.75%
CYP2C9 substrate + 0.5913 59.13%
CYP2D6 substrate - 0.8831 88.31%
CYP3A4 inhibition + 0.8177 81.77%
CYP2C9 inhibition - 0.7448 74.48%
CYP2C19 inhibition - 0.7072 70.72%
CYP2D6 inhibition - 0.8454 84.54%
CYP1A2 inhibition - 0.8057 80.57%
CYP2C8 inhibition + 0.7054 70.54%
CYP inhibitory promiscuity - 0.6504 65.04%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5556 55.56%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.7586 75.86%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis - 0.7037 70.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3831 38.31%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5796 57.96%
skin sensitisation - 0.8333 83.33%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7268 72.68%
Acute Oral Toxicity (c) III 0.5997 59.97%
Estrogen receptor binding + 0.8448 84.48%
Androgen receptor binding + 0.7696 76.96%
Thyroid receptor binding + 0.5703 57.03%
Glucocorticoid receptor binding + 0.6650 66.50%
Aromatase binding + 0.6475 64.75%
PPAR gamma + 0.7605 76.05%
Honey bee toxicity - 0.7502 75.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9679 96.79%

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 99.87% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.08% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.05% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.37% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.46% 98.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.61% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.55% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.49% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.74% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.50% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 91.40% 90.17%
CHEMBL5028 O14672 ADAM10 91.20% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.93% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.51% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.01% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.33% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.69% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 85.41% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.40% 95.89%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.34% 92.12%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.78% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.60% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.53% 97.14%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.94% 91.81%
CHEMBL5255 O00206 Toll-like receptor 4 82.80% 92.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.49% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 82.03% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.00% 99.15%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.45% 96.90%

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 139584580
LOTUS LTS0269627
wikiData Q77371814