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Cathestatin B

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 b948cff3-2636-4ab0-a382-3cf92f98b9e7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives
IUPAC Name (2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H23N3O6/c18-7-1-2-8-19-15(22)12(9-10-3-5-11(21)6-4-10)20-16(23)13-14(26-13)17(24)25/h3-6,12-14,21H,1-2,7-9,18H2,(H,19,22)(H,20,23)(H,24,25)/t12-,13-,14-/m0/s1
InChI Key JAJMETBQBCMJSZ-IHRRRGAJSA-N
Popularity 13 references in papers

Physical and Chemical Properties

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Molecular Formula C17H23N3O6
Molecular Weight 365.40 g/mol
Exact Mass 365.15868546 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -0.87
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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CHEBI:65600
(2S,3S)-3-{[(2S)-1-[(4-aminobutyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}oxirane-2-carboxylic acid
(2S,3S)-3-(((2S)-1-((4-aminobutyl)amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)carbamoyl)oxirane-2-carboxylic acid
(2S,3S)-3-(((2S)-1-(4-aminobutylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)carbamoyl)oxirane-2-carboxylic acid
(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
RefChem:124001
SCHEMBL9089141
Q27134065

2D Structure

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2D Structure of Cathestatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5474 54.74%
Caco-2 - 0.8483 84.83%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5557 55.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9220 92.20%
OATP1B3 inhibitior + 0.9439 94.39%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7253 72.53%
P-glycoprotein inhibitior - 0.7532 75.32%
P-glycoprotein substrate + 0.6389 63.89%
CYP3A4 substrate + 0.5302 53.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7515 75.15%
CYP3A4 inhibition - 0.8162 81.62%
CYP2C9 inhibition - 0.9259 92.59%
CYP2C19 inhibition - 0.8337 83.37%
CYP2D6 inhibition - 0.9253 92.53%
CYP1A2 inhibition - 0.7831 78.31%
CYP2C8 inhibition - 0.6061 60.61%
CYP inhibitory promiscuity - 0.9828 98.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6190 61.90%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9847 98.47%
Skin irritation - 0.7414 74.14%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6600 66.00%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.7151 71.51%
skin sensitisation - 0.8630 86.30%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8706 87.06%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8120 81.20%
Acute Oral Toxicity (c) III 0.6381 63.81%
Estrogen receptor binding + 0.6087 60.87%
Androgen receptor binding + 0.7713 77.13%
Thyroid receptor binding - 0.5222 52.22%
Glucocorticoid receptor binding - 0.5286 52.86%
Aromatase binding + 0.5470 54.70%
PPAR gamma + 0.6658 66.58%
Honey bee toxicity - 0.8921 89.21%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.6051 60.51%

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 98.68% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.14% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 96.53% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.34% 99.17%
CHEMBL3891 P07384 Calpain 1 95.55% 93.04%
CHEMBL2514 O95665 Neurotensin receptor 2 94.27% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 92.79% 90.24%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.74% 97.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.66% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.82% 96.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.41% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.17% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.75% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.37% 95.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.37% 92.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.26% 96.95%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.49% 89.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.32% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.74% 85.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.37% 91.19%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.33% 89.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.37% 96.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.91% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.38% 90.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.13% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.71% 94.73%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 81.42% 96.67%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.01% 82.86%

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 21597398
LOTUS LTS0217480
wikiData Q27134065