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[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxododecan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[5-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-3H-1,3-oxazole-4-carbonyl]amino]hexanoate

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 2d0b131a-d589-4442-9717-0ca00cbcf007
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides
IUPAC Name [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxododecan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[5-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-3H-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILES (Canonical) CCCCCCCCCC(C(C)C(=O)NC1CCCCN(C1=O)O)OC(=O)C(CCCCN(C(=O)C)O)NC(=O)C2=C(OC(=C3C=CC=CC3=O)N2)C
SMILES (Isomeric) CCCCCCCCCC(C(C)C(=O)NC1CCCCN(C1=O)O)OC(=O)C(CCCCN(C(=O)C)O)NC(=O)C2=C(OC(=C3C=CC=CC3=O)N2)C
InChI InChI=1S/C38H57N5O10/c1-5-6-7-8-9-10-11-22-32(25(2)34(46)39-29-19-14-17-24-43(51)37(29)48)53-38(49)30(20-15-16-23-42(50)27(4)44)40-35(47)33-26(3)52-36(41-33)28-18-12-13-21-31(28)45/h12-13,18,21,25,29-30,32,41,50-51H,5-11,14-17,19-20,22-24H2,1-4H3,(H,39,46)(H,40,47)
InChI Key VFWZMGZJTAPJHV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H57N5O10
Molecular Weight 743.90 g/mol
Exact Mass 743.41054303 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.21
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxododecan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[5-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-3H-1,3-oxazole-4-carbonyl]amino]hexanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6386 63.86%
Caco-2 - 0.8496 84.96%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5418 54.18%
OATP2B1 inhibitior - 0.5689 56.89%
OATP1B1 inhibitior + 0.8519 85.19%
OATP1B3 inhibitior + 0.9279 92.79%
MATE1 inhibitior - 0.8609 86.09%
OCT2 inhibitior - 0.8811 88.11%
BSEP inhibitior + 0.9545 95.45%
P-glycoprotein inhibitior + 0.7798 77.98%
P-glycoprotein substrate + 0.7918 79.18%
CYP3A4 substrate + 0.7373 73.73%
CYP2C9 substrate + 0.5892 58.92%
CYP2D6 substrate - 0.8779 87.79%
CYP3A4 inhibition + 0.8211 82.11%
CYP2C9 inhibition - 0.7084 70.84%
CYP2C19 inhibition - 0.6855 68.55%
CYP2D6 inhibition - 0.8629 86.29%
CYP1A2 inhibition - 0.6988 69.88%
CYP2C8 inhibition + 0.5393 53.93%
CYP inhibitory promiscuity - 0.6814 68.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5298 52.98%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.7518 75.18%
Skin corrosion - 0.9141 91.41%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4944 49.44%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5199 51.99%
skin sensitisation - 0.8326 83.26%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6695 66.95%
Acute Oral Toxicity (c) III 0.5942 59.42%
Estrogen receptor binding + 0.8591 85.91%
Androgen receptor binding + 0.7874 78.74%
Thyroid receptor binding + 0.5323 53.23%
Glucocorticoid receptor binding + 0.6660 66.60%
Aromatase binding + 0.6628 66.28%
PPAR gamma + 0.7491 74.91%
Honey bee toxicity - 0.7970 79.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5986 59.86%
Fish aquatic toxicity + 0.9661 96.61%

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 99.66% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.65% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.29% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.15% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.21% 90.08%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.90% 96.38%
CHEMBL3837 P07711 Cathepsin L 96.58% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.32% 98.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.81% 91.81%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.98% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.28% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.14% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.80% 93.03%
CHEMBL5255 O00206 Toll-like receptor 4 90.71% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.35% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.29% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.99% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.77% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.63% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.57% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.99% 88.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.41% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.37% 82.69%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.87% 93.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.83% 96.90%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.80% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.26% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.51% 95.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.24% 94.66%
CHEMBL5028 O14672 ADAM10 86.17% 97.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.07% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 85.95% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.85% 97.64%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.45% 93.04%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.54% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.37% 94.33%
CHEMBL230 P35354 Cyclooxygenase-2 84.23% 89.63%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.62% 96.33%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.01% 96.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 82.94% 95.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.88% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.81% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.04% 91.19%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.20% 92.12%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.86% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.58% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.45% 92.88%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.07% 91.11%

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 102002485
LOTUS LTS0159185
wikiData Q105285624