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Chlorotyrobetaine

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 111edea1-cb4d-4bce-9712-21e225d5dd02
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name [1-[[(2S)-1-[[1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(3-chloro-4-hydroxyphenyl)-1-oxopropan-2-yl]-trimethylazanium
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H41ClN4O8/c1-16(2)26(38)25(29(41)32-17(3)30(42)43)34-27(39)22(14-18-7-10-20(36)11-8-18)33-28(40)23(35(4,5)6)15-19-9-12-24(37)21(31)13-19/h7-13,16-17,22-23,25-26,38H,14-15H2,1-6H3,(H5-,32,33,34,36,37,39,40,41,42,43)/p+1/t17-,22-,23?,25?,26?/m0/s1
InChI Key DJIZIWJIERJUPX-IIACXZLJSA-O
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42ClN4O8+
Molecular Weight 622.10 g/mol
Exact Mass 621.2691170 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.19
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Chlorotyrobetaine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7423 74.23%
Caco-2 - 0.8506 85.06%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6256 62.56%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.8954 89.54%
OATP1B3 inhibitior + 0.9265 92.65%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8399 83.99%
BSEP inhibitior + 0.9257 92.57%
P-glycoprotein inhibitior + 0.6224 62.24%
P-glycoprotein substrate + 0.5957 59.57%
CYP3A4 substrate + 0.6084 60.84%
CYP2C9 substrate - 0.5850 58.50%
CYP2D6 substrate - 0.8191 81.91%
CYP3A4 inhibition - 0.9225 92.25%
CYP2C9 inhibition - 0.8377 83.77%
CYP2C19 inhibition - 0.7507 75.07%
CYP2D6 inhibition - 0.8581 85.81%
CYP1A2 inhibition - 0.7658 76.58%
CYP2C8 inhibition + 0.5355 53.55%
CYP inhibitory promiscuity - 0.8681 86.81%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7811 78.11%
Carcinogenicity (trinary) Non-required 0.6243 62.43%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9339 93.39%
Skin irritation - 0.7947 79.47%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4406 44.06%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6646 66.46%
skin sensitisation - 0.8529 85.29%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5137 51.37%
Acute Oral Toxicity (c) III 0.6474 64.74%
Estrogen receptor binding + 0.6910 69.10%
Androgen receptor binding + 0.7550 75.50%
Thyroid receptor binding + 0.6268 62.68%
Glucocorticoid receptor binding + 0.7392 73.92%
Aromatase binding + 0.5575 55.75%
PPAR gamma + 0.6824 68.24%
Honey bee toxicity - 0.9199 91.99%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.9819 98.19%

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 99.36% 98.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 97.65% 92.29%
CHEMBL4040 P28482 MAP kinase ERK2 96.96% 83.82%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.98% 99.15%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.69% 91.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.33% 97.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.12% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.08% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.77% 99.17%
CHEMBL3837 P07711 Cathepsin L 93.54% 96.61%
CHEMBL4072 P07858 Cathepsin B 92.56% 93.67%
CHEMBL4208 P20618 Proteasome component C5 90.33% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.90% 96.09%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 88.77% 97.53%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.26% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.12% 90.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.54% 85.00%
CHEMBL2514 O95665 Neurotensin receptor 2 86.47% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.28% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.25% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.02% 93.56%
CHEMBL242 Q92731 Estrogen receptor beta 85.79% 98.35%
CHEMBL1255126 O15151 Protein Mdm4 85.50% 90.20%
CHEMBL221 P23219 Cyclooxygenase-1 84.86% 90.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.65% 93.10%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.34% 90.24%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.03% 97.21%
CHEMBL236 P41143 Delta opioid receptor 83.67% 99.35%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.22% 95.34%
CHEMBL3308 P55212 Caspase-6 82.03% 97.56%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 81.35% 92.80%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.85% 100.00%

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 146684537
LOTUS LTS0241284
wikiData Q104982278