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4-[[1-Carboxy-5-[hydroxy(3-phenylprop-2-enoyl)amino]pentyl]amino]-2-[2-[[1-carboxy-5-[hydroxy(3-phenylprop-2-enoyl)amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-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 396f8157-8b7d-41e7-9ba3-e3943f251aae
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
IUPAC Name 4-[[1-carboxy-5-[hydroxy(3-phenylprop-2-enoyl)amino]pentyl]amino]-2-[2-[[1-carboxy-5-[hydroxy(3-phenylprop-2-enoyl)amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid
SMILES (Canonical) C1=CC=C(C=C1)C=CC(=O)N(CCCCC(C(=O)O)NC(=O)CC(CC(=O)NC(CCCCN(C(=O)C=CC2=CC=CC=C2)O)C(=O)O)(C(=O)O)O)O
SMILES (Isomeric) C1=CC=C(C=C1)C=CC(=O)N(CCCCC(C(=O)O)NC(=O)CC(CC(=O)NC(CCCCN(C(=O)C=CC2=CC=CC=C2)O)C(=O)O)(C(=O)O)O)O
InChI InChI=1S/C36H44N4O13/c41-29(37-27(33(45)46)15-7-9-21-39(52)31(43)19-17-25-11-3-1-4-12-25)23-36(51,35(49)50)24-30(42)38-28(34(47)48)16-8-10-22-40(53)32(44)20-18-26-13-5-2-6-14-26/h1-6,11-14,17-20,27-28,51-53H,7-10,15-16,21-24H2,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)
InChI Key NJZHNIXLUZOOST-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H44N4O13
Molecular Weight 740.80 g/mol
Exact Mass 740.29048747 g/mol
Topological Polar Surface Area (TPSA) 271.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.92
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[1-Carboxy-5-[hydroxy(3-phenylprop-2-enoyl)amino]pentyl]amino]-2-[2-[[1-carboxy-5-[hydroxy(3-phenylprop-2-enoyl)amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-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 - 0.7408 74.08%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8137 81.37%
OATP2B1 inhibitior + 0.5655 56.55%
OATP1B1 inhibitior + 0.8631 86.31%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9588 95.88%
BSEP inhibitior + 0.8248 82.48%
P-glycoprotein inhibitior + 0.7631 76.31%
P-glycoprotein substrate - 0.6926 69.26%
CYP3A4 substrate + 0.5797 57.97%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.6031 60.31%
CYP2C9 inhibition - 0.8001 80.01%
CYP2C19 inhibition - 0.7452 74.52%
CYP2D6 inhibition - 0.8660 86.60%
CYP1A2 inhibition - 0.8496 84.96%
CYP2C8 inhibition - 0.6974 69.74%
CYP inhibitory promiscuity - 0.8120 81.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.5169 51.69%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.7560 75.60%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5179 51.79%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8545 85.45%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7441 74.41%
Acute Oral Toxicity (c) III 0.6344 63.44%
Estrogen receptor binding + 0.7767 77.67%
Androgen receptor binding + 0.8171 81.71%
Thyroid receptor binding + 0.5835 58.35%
Glucocorticoid receptor binding + 0.6468 64.68%
Aromatase binding + 0.5287 52.87%
PPAR gamma + 0.6803 68.03%
Honey bee toxicity - 0.8695 86.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6209 62.09%
Fish aquatic toxicity + 0.9347 93.47%

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 97.81% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.13% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.79% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.71% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.49% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 92.34% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.28% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 89.68% 83.82%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.34% 85.31%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.32% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.21% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.96% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.85% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 83.81% 90.20%
CHEMBL5028 O14672 ADAM10 83.00% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.71% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.96% 100.00%

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 71341110
LOTUS LTS0161986
wikiData Q104172575