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(2S)-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-4-carboxy-2-[(3-hydroxy-11-methyldodecanoyl)amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic 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 5d81c087-e963-451d-a65e-fd0e4e268abd
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-4-carboxy-2-[(3-hydroxy-11-methyldodecanoyl)amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H93N7O14/c1-29(2)18-16-14-13-15-17-19-36(60)27-43(62)54-37(20-21-44(63)64)47(67)53-35(22-30(3)4)26-42(61)55-38(23-31(5)6)50(70)59-46(34(11)12)51(71)57-40(28-45(65)66)49(69)56-39(24-32(7)8)48(68)58-41(52(72)73)25-33(9)10/h29-41,46,60H,13-28H2,1-12H3,(H,53,67)(H,54,62)(H,55,61)(H,56,69)(H,57,71)(H,58,68)(H,59,70)(H,63,64)(H,65,66)(H,72,73)/t35-,36?,37-,38+,39+,40-,41-,46-/m0/s1
InChI Key RILYJFCKXTYFPP-RAIHVACOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H93N7O14
Molecular Weight 1040.30 g/mol
Exact Mass 1039.67805067 g/mol
Topological Polar Surface Area (TPSA) 336.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 39

Synonyms

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(2S)-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-4-carboxy-2-[(3-hydroxy-11-methyldodecanoyl)amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

2D Structure

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2D Structure of (2S)-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-4-carboxy-2-[(3-hydroxy-11-methyldodecanoyl)amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5582 55.82%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7891 78.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8854 88.54%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9299 92.99%
P-glycoprotein inhibitior + 0.7383 73.83%
P-glycoprotein substrate + 0.7609 76.09%
CYP3A4 substrate + 0.6474 64.74%
CYP2C9 substrate + 0.6182 61.82%
CYP2D6 substrate - 0.8562 85.62%
CYP3A4 inhibition - 0.8146 81.46%
CYP2C9 inhibition - 0.8588 85.88%
CYP2C19 inhibition - 0.8919 89.19%
CYP2D6 inhibition - 0.9263 92.63%
CYP1A2 inhibition - 0.9073 90.73%
CYP2C8 inhibition - 0.7058 70.58%
CYP inhibitory promiscuity - 0.9385 93.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.7019 70.19%
Eye corrosion - 0.9791 97.91%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.8493 84.93%
Skin corrosion - 0.9658 96.58%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4299 42.99%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.9188 91.88%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity - 0.6661 66.61%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.4585 45.85%
Acute Oral Toxicity (c) III 0.7201 72.01%
Estrogen receptor binding + 0.7802 78.02%
Androgen receptor binding + 0.6596 65.96%
Thyroid receptor binding - 0.4880 48.80%
Glucocorticoid receptor binding + 0.6171 61.71%
Aromatase binding + 0.6643 66.43%
PPAR gamma + 0.7639 76.39%
Honey bee toxicity - 0.8726 87.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7931 79.31%

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
CHEMBL3468 P55210 Caspase-7 99.76% 95.68%
CHEMBL2581 P07339 Cathepsin D 99.64% 98.95%
CHEMBL3776 Q14790 Caspase-8 98.95% 97.06%
CHEMBL4801 P29466 Caspase-1 98.61% 96.85%
CHEMBL2334 P42574 Caspase-3 98.54% 98.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.55% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.23% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 94.44% 90.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.22% 98.05%
CHEMBL3837 P07711 Cathepsin L 94.17% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.40% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.36% 96.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.19% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.35% 91.11%
CHEMBL236 P41143 Delta opioid receptor 92.03% 99.35%
CHEMBL1255126 O15151 Protein Mdm4 91.57% 90.20%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 91.13% 98.94%
CHEMBL2514 O95665 Neurotensin receptor 2 91.07% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.93% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.75% 96.47%
CHEMBL3308 P55212 Caspase-6 89.38% 97.56%
CHEMBL3629 P68400 Casein kinase II alpha 89.15% 98.89%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 88.97% 92.26%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.84% 90.71%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.57% 97.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.43% 97.21%
CHEMBL2163183 Q9NXA8 NAD-dependent protein deacylase sirtuin-5, mitochondrial 87.80% 96.53%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.29% 89.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.11% 96.90%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.94% 93.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.28% 92.29%
CHEMBL237 P41145 Kappa opioid receptor 86.05% 98.10%
CHEMBL1865 Q9UBN7 Histone deacetylase 6 84.58% 97.03%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.43% 85.31%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.37% 97.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.88% 97.29%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 83.41% 92.80%
CHEMBL283 P08254 Matrix metalloproteinase 3 83.24% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.96% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.45% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.29% 90.08%
CHEMBL3176 O43603 Galanin receptor 2 82.04% 98.89%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.75% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.69% 85.14%
CHEMBL3018 Q9Y5Y6 Matriptase 81.53% 98.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.16% 91.19%

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 139589394
LOTUS LTS0155648
wikiData Q105236962