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Chlorocatechelin A

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 b5504f1c-b3f9-4ed8-a63a-7a1a019960e3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2R)-2-[[(2R)-5-[[amino-[(4-chloro-2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(4-chloro-2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H30Cl2N6O11/c27-14-7-5-12(18(36)20(14)38)22(40)31-16(24(42)32-17(25(43)44)4-2-10-34(45)11-35)3-1-9-30-26(29)33-23(41)13-6-8-15(28)21(39)19(13)37/h5-8,11,16-17,36-39,45H,1-4,9-10H2,(H,31,40)(H,32,42)(H,43,44)(H3,29,30,33,41)/t16-,17-/m1/s1
InChI Key RNSXINHQKGRUDO-IAGOWNOFSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30Cl2N6O11
Molecular Weight 673.50 g/mol
Exact Mass 672.1349612 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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RefChem:125380
(2R)-2-(((2R)-5-((amino-((4-chloro-2,3-dihydroxybenzoyl)amino)methylidene)amino)-2-((4-chloro-2,3-dihydroxybenzoyl)amino)pentanoyl)amino)-5-(formyl(hydroxy)amino)pentanoic acid
CHEBI:203358
(2R)-2-[[(2R)-5-[[amino-[(4-chloro-2,3-dihydroxybenzoyl)amino]methylidene]amino]-2-[(4-chloro-2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[ormyl(hydroxy)amino]pentanoic acid

2D Structure

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2D Structure of Chlorocatechelin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5496 54.96%
Caco-2 - 0.8994 89.94%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7079 70.79%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.8718 87.18%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6050 60.50%
P-glycoprotein inhibitior + 0.7212 72.12%
P-glycoprotein substrate + 0.6506 65.06%
CYP3A4 substrate + 0.6596 65.96%
CYP2C9 substrate - 0.8138 81.38%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.5749 57.49%
CYP2C9 inhibition - 0.7452 74.52%
CYP2C19 inhibition - 0.6171 61.71%
CYP2D6 inhibition - 0.8249 82.49%
CYP1A2 inhibition - 0.6571 65.71%
CYP2C8 inhibition - 0.5742 57.42%
CYP inhibitory promiscuity - 0.7575 75.75%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.5229 52.29%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.9255 92.55%
Skin irritation - 0.7554 75.54%
Skin corrosion - 0.9188 91.88%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7939 79.39%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.5100 51.00%
skin sensitisation - 0.8243 82.43%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6168 61.68%
Acute Oral Toxicity (c) III 0.6037 60.37%
Estrogen receptor binding + 0.7033 70.33%
Androgen receptor binding + 0.7323 73.23%
Thyroid receptor binding + 0.5317 53.17%
Glucocorticoid receptor binding - 0.4725 47.25%
Aromatase binding + 0.6462 64.62%
PPAR gamma + 0.6678 66.78%
Honey bee toxicity - 0.8343 83.43%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6552 65.52%
Fish aquatic toxicity + 0.8581 85.81%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.97% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.07% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.37% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.26% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.88% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 91.77% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.07% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.92% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.82% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 89.17% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.36% 100.00%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 88.08% 92.80%
CHEMBL2514 O95665 Neurotensin receptor 2 86.63% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.13% 89.34%
CHEMBL1255126 O15151 Protein Mdm4 84.84% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.77% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.36% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.81% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.67% 95.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 83.37% 93.81%
CHEMBL5028 O14672 ADAM10 82.42% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.97% 96.90%
CHEMBL3891 P07384 Calpain 1 81.53% 93.04%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.38% 89.62%
CHEMBL3308 P55212 Caspase-6 80.85% 97.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.51% 92.29%

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 101894342
LOTUS LTS0021499
wikiData Q77377130