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2-amino-4-[[1-[[6-(2-amino-2-oxoethyl)-3-[[4,6-dihydroxy-2-methyl-8-oxo-8-[(11,19,27,35-tetraamino-3-hydroxytetracontyl)amino]octan-3-yl]carbamoyl]-2-methyl-5,8,11-trioxo-1,4,7-triazacycloundec-9-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic 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 ca278c1a-531b-4761-911f-e168b3ad2a92
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-amino-4-[[1-[[6-(2-amino-2-oxoethyl)-3-[[4,6-dihydroxy-2-methyl-8-oxo-8-[(11,19,27,35-tetraamino-3-hydroxytetracontyl)amino]octan-3-yl]carbamoyl]-2-methyl-5,8,11-trioxo-1,4,7-triazacycloundec-9-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C71H133N15O13/c1-5-6-19-28-49(72)29-20-11-7-12-21-30-50(73)31-22-13-8-14-23-32-51(74)33-24-15-9-16-25-34-52(75)35-26-17-10-18-27-36-54(87)37-38-79-62(91)41-55(88)40-60(89)65(47(2)3)85-70(97)66-48(4)81-64(93)44-59(68(95)83-58(43-61(77)90)69(96)86-66)84-67(94)57(39-53-45-78-46-80-53)82-63(92)42-56(76)71(98)99/h45-52,54-60,65-66,87-89H,5-44,72-76H2,1-4H3,(H2,77,90)(H,78,80)(H,79,91)(H,81,93)(H,82,92)(H,83,95)(H,84,94)(H,85,97)(H,86,96)(H,98,99)
InChI Key YSKPBPMQZLMBEW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C71H133N15O13
Molecular Weight 1404.90 g/mol
Exact Mass 1404.02072936 g/mol
Topological Polar Surface Area (TPSA) 504.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.80
H-Bond Acceptor 18
H-Bond Donor 18
Rotatable Bonds 57

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-amino-4-[[1-[[6-(2-amino-2-oxoethyl)-3-[[4,6-dihydroxy-2-methyl-8-oxo-8-[(11,19,27,35-tetraamino-3-hydroxytetracontyl)amino]octan-3-yl]carbamoyl]-2-methyl-5,8,11-trioxo-1,4,7-triazacycloundec-9-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8712 87.12%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4101 41.01%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8062 80.62%
OATP1B3 inhibitior + 0.9164 91.64%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9090 90.90%
P-glycoprotein inhibitior + 0.7403 74.03%
P-glycoprotein substrate + 0.8763 87.63%
CYP3A4 substrate + 0.7281 72.81%
CYP2C9 substrate - 0.5983 59.83%
CYP2D6 substrate - 0.8325 83.25%
CYP3A4 inhibition - 0.7310 73.10%
CYP2C9 inhibition - 0.9121 91.21%
CYP2C19 inhibition - 0.9000 90.00%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9109 91.09%
CYP2C8 inhibition + 0.7777 77.77%
CYP inhibitory promiscuity - 0.9336 93.36%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6264 62.64%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8969 89.69%
Skin irritation - 0.7858 78.58%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3922 39.22%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8632 86.32%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8030 80.30%
Acute Oral Toxicity (c) III 0.6463 64.63%
Estrogen receptor binding + 0.7228 72.28%
Androgen receptor binding + 0.7149 71.49%
Thyroid receptor binding + 0.5770 57.70%
Glucocorticoid receptor binding + 0.6025 60.25%
Aromatase binding + 0.7004 70.04%
PPAR gamma + 0.7416 74.16%
Honey bee toxicity - 0.7093 70.93%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5449 54.49%
Fish aquatic toxicity + 0.7125 71.25%

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 99.88% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.73% 83.82%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.34% 97.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.30% 96.09%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 98.20% 94.55%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 98.13% 90.24%
CHEMBL4801 P29466 Caspase-1 96.91% 96.85%
CHEMBL236 P41143 Delta opioid receptor 96.61% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.27% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.09% 90.08%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 96.08% 88.42%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.96% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.57% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.49% 97.64%
CHEMBL1255126 O15151 Protein Mdm4 95.25% 90.20%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 95.18% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.68% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.07% 92.29%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.73% 95.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.27% 98.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.99% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.63% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.60% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.40% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.15% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.38% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 89.07% 100.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.60% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.58% 89.34%
CHEMBL255 P29275 Adenosine A2b receptor 88.10% 98.59%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.73% 97.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.54% 99.23%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.15% 98.05%
CHEMBL221 P23219 Cyclooxygenase-1 86.50% 90.17%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.94% 94.66%
CHEMBL5028 O14672 ADAM10 85.60% 97.50%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 84.87% 98.94%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.43% 91.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.69% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.51% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.47% 97.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.19% 89.50%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.61% 89.33%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.28% 96.33%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.84% 96.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.43% 88.56%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.36% 98.89%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 81.22% 98.24%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.63% 100.00%
CHEMBL2535 P11166 Glucose transporter 80.59% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.40% 89.00%
CHEMBL1628481 P35414 Apelin receptor 80.37% 97.89%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.17% 91.81%

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 146684681
LOTUS LTS0174151
wikiData Q105359791