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Benarthin

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 bcc57bd0-f491-4b24-9b76-f628ea0adbc9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H25N5O7/c1-8(23)12(16(28)29)22-15(27)10(5-3-7-20-17(18)19)21-14(26)9-4-2-6-11(24)13(9)25/h2,4,6,8,10,12,23-25H,3,5,7H2,1H3,(H,21,26)(H,22,27)(H,28,29)(H4,18,19,20)/t8-,10+,12+/m1/s1
InChI Key RYFDAFYFFUVLNW-QRTLGDNMSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C17H25N5O7
Molecular Weight 411.40 g/mol
Exact Mass 411.17539815 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.80
H-Bond Acceptor 7
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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143651-45-0
L-Threonine, N-(N(sup 2)-(2,3-dihydroxybenzoyl)-L-arginyl)-
(2,3-dihydroxybenzoyl)Arg-Thr
N-(N(sup 2)-(2,3-Dihydroxybenzoyl)-L-arginyl)-L-threonine
(2,3-dihydroxybenzoyl)arginylthreonine
L-Threonine, N-(N2-(2,3-dihydroxybenzoyl)-L-arginyl)-
(2S,3R)-2-((S)-2-(2,3-Dihydroxybenzamido)-5-guanidinopentanamido)-3-hydroxybutanoic acid
CHEBI:68888
DTXSID30162483
2,3-dihydroxybenzoyl-arginyl-threonine
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Benarthin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4654 46.54%
Caco-2 - 0.8731 87.31%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7625 76.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9099 90.99%
OATP1B3 inhibitior + 0.9438 94.38%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7429 74.29%
P-glycoprotein inhibitior - 0.7756 77.56%
P-glycoprotein substrate + 0.7862 78.62%
CYP3A4 substrate + 0.5489 54.89%
CYP2C9 substrate - 0.8121 81.21%
CYP2D6 substrate - 0.8509 85.09%
CYP3A4 inhibition - 0.9585 95.85%
CYP2C9 inhibition - 0.9207 92.07%
CYP2C19 inhibition - 0.8595 85.95%
CYP2D6 inhibition - 0.9192 91.92%
CYP1A2 inhibition - 0.8553 85.53%
CYP2C8 inhibition - 0.8254 82.54%
CYP inhibitory promiscuity - 0.9894 98.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7611 76.11%
Carcinogenicity (trinary) Non-required 0.7169 71.69%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9843 98.43%
Skin irritation - 0.7695 76.95%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6844 68.44%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5948 59.48%
skin sensitisation - 0.8267 82.67%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4803 48.03%
Acute Oral Toxicity (c) III 0.6752 67.52%
Estrogen receptor binding - 0.5917 59.17%
Androgen receptor binding - 0.4832 48.32%
Thyroid receptor binding - 0.5469 54.69%
Glucocorticoid receptor binding + 0.6389 63.89%
Aromatase binding - 0.4848 48.48%
PPAR gamma - 0.5143 51.43%
Honey bee toxicity - 0.9373 93.73%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.8200 82.00%
Fish aquatic toxicity - 0.5846 58.46%

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 98.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.11% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.88% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.33% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.16% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.45% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 91.66% 90.17%
CHEMBL1255126 O15151 Protein Mdm4 90.00% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.87% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.51% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.50% 90.71%
CHEMBL3308 P55212 Caspase-6 84.58% 97.56%
CHEMBL2514 O95665 Neurotensin receptor 2 84.53% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.13% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 83.93% 94.73%
CHEMBL2535 P11166 Glucose transporter 83.26% 98.75%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 83.04% 97.88%
CHEMBL5028 O14672 ADAM10 82.91% 97.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.55% 99.15%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.58% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.44% 93.03%
CHEMBL2321614 Q9NPC2 Potassium channel subfamily K member 9 80.11% 80.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 197330
LOTUS LTS0063251
wikiData Q27137243