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Omnipeptin

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 28e677ba-d46f-4aa6-b7d9-c1e635ca6afa
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (4R)-4-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(3S,6R,9S,12S,15S,19S)-12-(1-amino-1-oxopropan-2-yl)-3-benzyl-9-[(6-chloro-1H-indol-3-yl)methyl]-20-hydroxy-21-methyl-2,5,8,11,14,18-hexaoxo-6-propan-2-yl-17-oxa-1,4,7,10,13-pentazabicyclo[17.3.0]docosan-15-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C64H82ClN13O22/c1-27(2)46-58(92)71-41(19-31-9-7-6-8-10-31)62(96)78-24-28(3)51(85)50(78)64(99)100-26-43(57(91)76-47(29(4)53(67)87)59(93)70-40(55(89)75-46)20-33-23-68-39-21-34(65)13-16-36(33)39)73-60(94)48(30(5)80)77-54(88)38(17-18-45(83)84)69-56(90)42(25-79)72-61(95)49(74-44(82)22-37(66)63(97)98)52(86)32-11-14-35(81)15-12-32/h6-16,21,23,27-30,37-38,40-43,46-52,68,79-81,85-86H,17-20,22,24-26,66H2,1-5H3,(H2,67,87)(H,69,90)(H,70,93)(H,71,92)(H,72,95)(H,73,94)(H,74,82)(H,75,89)(H,76,91)(H,77,88)(H,83,84)(H,97,98)/t28?,29?,30?,37-,38+,40-,41-,42-,43-,46+,47-,48-,49-,50-,51?,52?/m0/s1
InChI Key TVZYKKNRWFVGID-XMQDSMCMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C64H82ClN13O22
Molecular Weight 1420.90 g/mol
Exact Mass 1419.5385890 g/mol
Topological Polar Surface Area (TPSA) 569.00 Ų
XlogP -4.50
Atomic LogP (AlogP) -5.01
H-Bond Acceptor 21
H-Bond Donor 19
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Omnipeptin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9024 90.24%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5646 56.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8086 80.86%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.7609 76.09%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9462 94.62%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8658 86.58%
CYP3A4 substrate + 0.7593 75.93%
CYP2C9 substrate - 0.7975 79.75%
CYP2D6 substrate - 0.8162 81.62%
CYP3A4 inhibition - 0.6050 60.50%
CYP2C9 inhibition - 0.8190 81.90%
CYP2C19 inhibition - 0.7598 75.98%
CYP2D6 inhibition - 0.8274 82.74%
CYP1A2 inhibition - 0.8770 87.70%
CYP2C8 inhibition + 0.8234 82.34%
CYP inhibitory promiscuity - 0.5815 58.15%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.4925 49.25%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7749 77.49%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.6937 69.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7243 72.43%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.5791 57.91%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.4764 47.64%
Acute Oral Toxicity (c) III 0.5362 53.62%
Estrogen receptor binding + 0.5720 57.20%
Androgen receptor binding + 0.7263 72.63%
Thyroid receptor binding + 0.7483 74.83%
Glucocorticoid receptor binding + 0.7890 78.90%
Aromatase binding + 0.7679 76.79%
PPAR gamma + 0.7719 77.19%
Honey bee toxicity - 0.6305 63.05%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8823 88.23%

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 99.95% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.83% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.93% 83.82%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 96.75% 96.11%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 96.72% 97.31%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.64% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.54% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.37% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.32% 97.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.82% 93.10%
CHEMBL220 P22303 Acetylcholinesterase 95.59% 94.45%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.32% 97.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.03% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.85% 94.45%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 94.60% 82.86%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 94.06% 88.42%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.90% 97.64%
CHEMBL259 P32245 Melanocortin receptor 4 93.83% 95.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.33% 99.17%
CHEMBL204 P00734 Thrombin 93.21% 96.01%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.05% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.73% 95.00%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 91.49% 98.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.07% 85.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 90.97% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.34% 92.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.26% 89.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 90.25% 96.28%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.66% 89.50%
CHEMBL1293287 P14735 Insulin-degrading enzyme 89.53% 88.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.28% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.60% 98.05%
CHEMBL3837 P07711 Cathepsin L 88.19% 96.61%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.44% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.33% 96.47%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.93% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.91% 91.19%
CHEMBL1255126 O15151 Protein Mdm4 86.83% 90.20%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.61% 88.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.46% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.89% 96.90%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.57% 98.33%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.55% 85.00%
CHEMBL3729 P22748 Carbonic anhydrase IV 85.51% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.93% 95.50%
CHEMBL236 P41143 Delta opioid receptor 83.42% 99.35%
CHEMBL2535 P11166 Glucose transporter 83.15% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.25% 95.89%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.68% 96.37%
CHEMBL4208 P20618 Proteasome component C5 81.56% 90.00%
CHEMBL3776 Q14790 Caspase-8 81.20% 97.06%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.00% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 80.88% 94.75%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.81% 92.32%
CHEMBL4581 P52732 Kinesin-like protein 1 80.68% 93.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.29% 90.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.21% 96.33%

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 146683589
LOTUS LTS0201534
wikiData Q105265672