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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-methyltridecanoyl)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 0683e9b5-2645-4cc9-b126-96c83d1fed2c
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-methyltridecanoyl)amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILES (Canonical) CCC(C)CCCCCCCC(CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)CC(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)O
SMILES (Isomeric) CCC(C)CCCCCCCC(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)O
InChI InChI=1S/C53H95N7O14/c1-13-35(12)19-17-15-14-16-18-20-37(61)28-44(63)55-38(21-22-45(64)65)48(68)54-36(23-30(2)3)27-43(62)56-39(24-31(4)5)51(71)60-47(34(10)11)52(72)58-41(29-46(66)67)50(70)57-40(25-32(6)7)49(69)59-42(53(73)74)26-33(8)9/h30-42,47,61H,13-29H2,1-12H3,(H,54,68)(H,55,63)(H,56,62)(H,57,70)(H,58,72)(H,59,69)(H,60,71)(H,64,65)(H,66,67)(H,73,74)/t35?,36-,37?,38-,39+,40+,41-,42-,47-/m0/s1
InChI Key KIUAUPMAFAKUEL-WXAVRFBTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C53H95N7O14
Molecular Weight 1054.40 g/mol
Exact Mass 1053.69370073 g/mol
Topological Polar Surface Area (TPSA) 336.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 40

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-methyltridecanoyl)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-methyltridecanoyl)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 + 0.7166 71.66%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7878 78.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8591 85.91%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9282 92.82%
P-glycoprotein inhibitior + 0.7381 73.81%
P-glycoprotein substrate + 0.7802 78.02%
CYP3A4 substrate + 0.6502 65.02%
CYP2C9 substrate + 0.6182 61.82%
CYP2D6 substrate - 0.8562 85.62%
CYP3A4 inhibition - 0.7671 76.71%
CYP2C9 inhibition - 0.8441 84.41%
CYP2C19 inhibition - 0.8654 86.54%
CYP2D6 inhibition - 0.9113 91.13%
CYP1A2 inhibition - 0.8851 88.51%
CYP2C8 inhibition - 0.6043 60.43%
CYP inhibitory promiscuity - 0.9124 91.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6906 69.06%
Eye corrosion - 0.9789 97.89%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.8550 85.50%
Skin corrosion - 0.9626 96.26%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4226 42.26%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.9168 91.68%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity - 0.6830 68.30%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.4602 46.02%
Acute Oral Toxicity (c) III 0.7397 73.97%
Estrogen receptor binding + 0.7776 77.76%
Androgen receptor binding + 0.6783 67.83%
Thyroid receptor binding - 0.4882 48.82%
Glucocorticoid receptor binding + 0.6215 62.15%
Aromatase binding + 0.6667 66.67%
PPAR gamma + 0.7670 76.70%
Honey bee toxicity - 0.8743 87.43%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8564 85.64%

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 99.74% 95.68%
CHEMBL2581 P07339 Cathepsin D 99.73% 98.95%
CHEMBL3776 Q14790 Caspase-8 99.09% 97.06%
CHEMBL4801 P29466 Caspase-1 98.84% 96.85%
CHEMBL2334 P42574 Caspase-3 98.44% 98.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.87% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.68% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 96.94% 90.17%
CHEMBL3837 P07711 Cathepsin L 95.91% 96.61%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.30% 98.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.12% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.11% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.72% 96.00%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 92.84% 98.94%
CHEMBL236 P41143 Delta opioid receptor 92.62% 99.35%
CHEMBL2514 O95665 Neurotensin receptor 2 91.47% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 91.01% 90.20%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.90% 98.33%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 89.80% 92.26%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.77% 97.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.76% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.37% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.15% 91.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.93% 97.23%
CHEMBL3308 P55212 Caspase-6 88.72% 97.56%
CHEMBL3629 P68400 Casein kinase II alpha 88.68% 98.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.53% 89.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.99% 96.90%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 87.44% 93.85%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.33% 97.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.60% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.36% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.62% 92.29%
CHEMBL237 P41145 Kappa opioid receptor 83.68% 98.10%
CHEMBL2163183 Q9NXA8 NAD-dependent protein deacylase sirtuin-5, mitochondrial 83.15% 96.53%
CHEMBL283 P08254 Matrix metalloproteinase 3 82.66% 97.29%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.49% 97.50%
CHEMBL220 P22303 Acetylcholinesterase 82.15% 94.45%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 81.36% 92.80%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.33% 97.86%
CHEMBL3176 O43603 Galanin receptor 2 81.05% 98.89%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.95% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.72% 95.89%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 80.64% 97.43%

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 139589395
LOTUS LTS0235419
wikiData Q105141682