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Dibenarthin

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 2aa1fafe-2813-4020-8479-1caefdf6349c
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-[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]oxybutanoic acid
SMILES (Canonical) CC(C(C(=O)OC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C1=C(C(=CC=C1)O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C2=C(C(=CC=C2)O)O)O
SMILES (Isomeric) C[C@H]([C@@H](C(=O)O[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1=C(C(=CC=C1)O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C2=C(C(=CC=C2)O)O)O
InChI InChI=1S/C34H48N10O13/c1-15(45)23(43-29(52)19(9-5-13-39-33(35)36)41-27(50)17-7-3-11-21(46)25(17)48)32(56)57-16(2)24(31(54)55)44-30(53)20(10-6-14-40-34(37)38)42-28(51)18-8-4-12-22(47)26(18)49/h3-4,7-8,11-12,15-16,19-20,23-24,45-49H,5-6,9-10,13-14H2,1-2H3,(H,41,50)(H,42,51)(H,43,52)(H,44,53)(H,54,55)(H4,35,36,39)(H4,37,38,40)/t15-,16-,19+,20+,23+,24+/m1/s1
InChI Key WUGMTNYESVFCDC-MEVGPWJASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H48N10O13
Molecular Weight 804.80 g/mol
Exact Mass 804.34023162 g/mol
Topological Polar Surface Area (TPSA) 410.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -3.12
H-Bond Acceptor 14
H-Bond Donor 14
Rotatable Bonds 21

Synonyms

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CHEBI:68886
Q27137241

2D Structure

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2D Structure of Dibenarthin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5465 54.65%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7901 79.01%
OATP2B1 inhibitior - 0.5780 57.80%
OATP1B1 inhibitior + 0.8925 89.25%
OATP1B3 inhibitior + 0.9396 93.96%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6753 67.53%
P-glycoprotein inhibitior + 0.7353 73.53%
P-glycoprotein substrate + 0.7641 76.41%
CYP3A4 substrate + 0.6279 62.79%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8555 85.55%
CYP3A4 inhibition - 0.8870 88.70%
CYP2C9 inhibition - 0.8588 85.88%
CYP2C19 inhibition - 0.7722 77.22%
CYP2D6 inhibition - 0.9116 91.16%
CYP1A2 inhibition - 0.7932 79.32%
CYP2C8 inhibition - 0.6215 62.15%
CYP inhibitory promiscuity - 0.9402 94.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7611 76.11%
Carcinogenicity (trinary) Non-required 0.6733 67.33%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.7860 78.60%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6725 67.25%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5977 59.77%
skin sensitisation - 0.8641 86.41%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5700 57.00%
Acute Oral Toxicity (c) III 0.6916 69.16%
Estrogen receptor binding + 0.8020 80.20%
Androgen receptor binding + 0.7133 71.33%
Thyroid receptor binding + 0.5885 58.85%
Glucocorticoid receptor binding + 0.5600 56.00%
Aromatase binding + 0.6463 64.63%
PPAR gamma + 0.7351 73.51%
Honey bee toxicity - 0.8830 88.30%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.7604 76.04%

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 98.77% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.21% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.59% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.99% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 93.48% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.02% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.54% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.59% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.07% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 89.26% 90.20%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.53% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.54% 95.17%
CHEMBL3401 O75469 Pregnane X receptor 84.44% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.21% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.05% 99.15%
CHEMBL5028 O14672 ADAM10 83.74% 97.50%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 83.54% 97.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.26% 93.03%
CHEMBL2514 O95665 Neurotensin receptor 2 83.25% 100.00%
CHEMBL2535 P11166 Glucose transporter 82.64% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.06% 100.00%
CHEMBL3308 P55212 Caspase-6 82.03% 97.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.13% 95.89%

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 70698060
LOTUS LTS0173780
wikiData Q27137241