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7-[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]-7-oxohept-5-enoic acid

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 d116ae48-1ec6-4a1b-b828-ee2faa1c1b8f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides
IUPAC Name 7-[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]-7-oxohept-5-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H51N5O12/c1-4-28(22(2)32(46)37-25-15-10-13-21-41(51)35(25)48)53-36(49)26(16-11-12-20-40(50)29(43)18-6-5-7-19-30(44)45)38-33(47)31-23(3)52-34(39-31)24-14-8-9-17-27(24)42/h6,8-9,14,17-18,22-23,25-26,28,31,42,50-51H,4-5,7,10-13,15-16,19-21H2,1-3H3,(H,37,46)(H,38,47)(H,44,45)
InChI Key DFMPEYMVNJZUPH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H51N5O12
Molecular Weight 745.80 g/mol
Exact Mass 745.35342208 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[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]-7-oxohept-5-enoic acid

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 - 0.8681 86.81%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5293 52.93%
OATP2B1 inhibitior - 0.5720 57.20%
OATP1B1 inhibitior + 0.7997 79.97%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7811 78.11%
BSEP inhibitior + 0.8226 82.26%
P-glycoprotein inhibitior + 0.7552 75.52%
P-glycoprotein substrate + 0.7875 78.75%
CYP3A4 substrate + 0.7477 74.77%
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 + 0.6819 68.19%
CYP inhibitory promiscuity - 0.6504 65.04%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5556 55.56%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9170 91.70%
Skin irritation - 0.7586 75.86%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis - 0.6737 67.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4364 43.64%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5546 55.46%
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 - 0.6825 68.25%
Acute Oral Toxicity (c) III 0.5997 59.97%
Estrogen receptor binding + 0.8418 84.18%
Androgen receptor binding + 0.7644 76.44%
Thyroid receptor binding + 0.5370 53.70%
Glucocorticoid receptor binding + 0.6492 64.92%
Aromatase binding + 0.6618 66.18%
PPAR gamma + 0.7512 75.12%
Honey bee toxicity - 0.7531 75.31%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
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 99.82% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.54% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.18% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.09% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.52% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.91% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.04% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.41% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.88% 82.69%
CHEMBL5028 O14672 ADAM10 92.56% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.06% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.76% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.61% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.01% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.66% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.65% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 85.12% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.00% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.46% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 84.21% 90.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.85% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.41% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 83.21% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.91% 97.14%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.64% 92.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.69% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.44% 95.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.06% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163062566
LOTUS LTS0264841
wikiData Q103818339