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2-Amino-4-[[1-[[6-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-3-oxo-3-[(11,19,27,35-tetraamino-3-hydroxyhexatriacontyl)amino]propyl]pyrrolidine-1-carbonyl]-2-methyl-5,8,11-trioxo-1,4,7-triazacycloundec-9-yl]amino]-1-oxo-3-phenylpropan-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 9f5a6cbb-bd40-4c50-970b-159631a9bc06
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-amino-4-[[1-[[6-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-3-oxo-3-[(11,19,27,35-tetraamino-3-hydroxyhexatriacontyl)amino]propyl]pyrrolidine-1-carbonyl]-2-methyl-5,8,11-trioxo-1,4,7-triazacycloundec-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C68H121N13O12/c1-46(69)27-16-7-3-8-19-30-49(70)31-20-9-4-10-21-32-50(71)33-22-11-5-12-23-34-51(72)35-24-13-6-14-25-36-52(82)38-39-75-60(85)45-58(83)57-37-26-40-81(57)67(91)63-47(2)76-62(87)44-56(65(89)78-55(43-59(74)84)66(90)80-63)79-64(88)54(41-48-28-17-15-18-29-48)77-61(86)42-53(73)68(92)93/h15,17-18,28-29,46-47,49-58,63,82-83H,3-14,16,19-27,30-45,69-73H2,1-2H3,(H2,74,84)(H,75,85)(H,76,87)(H,77,86)(H,78,89)(H,79,88)(H,80,90)(H,92,93)
InChI Key IZSKWNSKICNTCU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C68H121N13O12
Molecular Weight 1312.80 g/mol
Exact Mass 1311.92576635 g/mol
Topological Polar Surface Area (TPSA) 446.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 16
H-Bond Donor 15
Rotatable Bonds 49

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-[2-[1-hydroxy-3-oxo-3-[(11,19,27,35-tetraamino-3-hydroxyhexatriacontyl)amino]propyl]pyrrolidine-1-carbonyl]-2-methyl-5,8,11-trioxo-1,4,7-triazacycloundec-9-yl]amino]-1-oxo-3-phenylpropan-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 + 0.5447 54.47%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.3950 39.50%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8421 84.21%
OATP1B3 inhibitior + 0.9249 92.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9258 92.58%
P-glycoprotein inhibitior + 0.7409 74.09%
P-glycoprotein substrate + 0.8866 88.66%
CYP3A4 substrate + 0.7361 73.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7990 79.90%
CYP3A4 inhibition - 0.8916 89.16%
CYP2C9 inhibition - 0.9082 90.82%
CYP2C19 inhibition - 0.8783 87.83%
CYP2D6 inhibition - 0.9376 93.76%
CYP1A2 inhibition - 0.9509 95.09%
CYP2C8 inhibition + 0.7058 70.58%
CYP inhibitory promiscuity - 0.9235 92.35%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6487 64.87%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7756 77.56%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6749 67.49%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5180 51.80%
skin sensitisation - 0.8874 88.74%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6158 61.58%
Acute Oral Toxicity (c) III 0.5536 55.36%
Estrogen receptor binding + 0.7504 75.04%
Androgen receptor binding + 0.6934 69.34%
Thyroid receptor binding + 0.5599 55.99%
Glucocorticoid receptor binding + 0.5595 55.95%
Aromatase binding + 0.6556 65.56%
PPAR gamma + 0.7377 73.77%
Honey bee toxicity - 0.7208 72.08%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7792 77.92%

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 99.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.41% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.17% 83.82%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.57% 98.33%
CHEMBL236 P41143 Delta opioid receptor 96.81% 99.35%
CHEMBL4801 P29466 Caspase-1 96.54% 96.85%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.97% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.91% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.86% 97.64%
CHEMBL233 P35372 Mu opioid receptor 95.16% 97.93%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 94.71% 98.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.69% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 93.91% 90.17%
CHEMBL3837 P07711 Cathepsin L 93.90% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.72% 90.08%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 93.59% 95.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.12% 94.66%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 92.31% 88.42%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.88% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.61% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.57% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 91.44% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 91.02% 96.25%
CHEMBL2327 P21452 Neurokinin 2 receptor 90.63% 98.89%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.51% 97.23%
CHEMBL1255126 O15151 Protein Mdm4 90.35% 90.20%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.86% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.55% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.45% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.24% 93.56%
CHEMBL5028 O14672 ADAM10 88.10% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.09% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.59% 93.03%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.34% 92.29%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.36% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.92% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.96% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.73% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.81% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 80.36% 92.98%

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 162814445
LOTUS LTS0068548
wikiData Q104169296