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Estatin 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 6177cdab-3cef-4db8-a1aa-6ad55026e5f5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives
IUPAC Name 3-[[1-[4-(diaminomethylideneamino)butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES (Canonical) C1=CC(=CC=C1CC(C(=O)NCCCCN=C(N)N)NC(=O)C2C(O2)C(=O)O)O
SMILES (Isomeric) C1=CC(=CC=C1CC(C(=O)NCCCCN=C(N)N)NC(=O)C2C(O2)C(=O)O)O
InChI InChI=1S/C18H25N5O6/c19-18(20)22-8-2-1-7-21-15(25)12(9-10-3-5-11(24)6-4-10)23-16(26)13-14(29-13)17(27)28/h3-6,12-14,24H,1-2,7-9H2,(H,21,25)(H,23,26)(H,27,28)(H4,19,20,22)
InChI Key IVRMXEFFYRZNCU-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H25N5O6
Molecular Weight 407.40 g/mol
Exact Mass 407.18048353 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.56
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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106396-24-1
orb3023222
SCHEMBL30040212
DTXSID90909997
HY-N14193
TN9835
Oxiranecarboxylic acid, 3-(((2-((4-((aminoiminomethyl)amino)butyl)amino)-1-((4-hydroxyphenyl)methyl)-2-oxoethyl)amino)carbonyl)-
3-[({1-[(4-Carbamimidamidobutyl)imino]-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl}imino)(hydroxy)methyl]oxirane-2-carboxylic acid
3-[{[1-{[4-(Carbamimidoylamino)butyl]imino}-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino}(hydroxy)methyl]oxirane-2-carboxylic acid

2D Structure

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2D Structure of Estatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6065 60.65%
Caco-2 - 0.8708 87.08%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7018 70.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8918 89.18%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5829 58.29%
P-glycoprotein inhibitior - 0.5789 57.89%
P-glycoprotein substrate + 0.6918 69.18%
CYP3A4 substrate + 0.5648 56.48%
CYP2C9 substrate - 0.5976 59.76%
CYP2D6 substrate - 0.8093 80.93%
CYP3A4 inhibition - 0.8552 85.52%
CYP2C9 inhibition - 0.9015 90.15%
CYP2C19 inhibition - 0.8513 85.13%
CYP2D6 inhibition - 0.9145 91.45%
CYP1A2 inhibition - 0.7926 79.26%
CYP2C8 inhibition + 0.4622 46.22%
CYP inhibitory promiscuity - 0.9883 98.83%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6055 60.55%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9782 97.82%
Skin irritation - 0.7395 73.95%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4151 41.51%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6582 65.82%
skin sensitisation - 0.8310 83.10%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7158 71.58%
Acute Oral Toxicity (c) III 0.5905 59.05%
Estrogen receptor binding + 0.5841 58.41%
Androgen receptor binding + 0.7160 71.60%
Thyroid receptor binding - 0.4887 48.87%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6185 61.85%
PPAR gamma + 0.6757 67.57%
Honey bee toxicity - 0.8554 85.54%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.5769 57.69%

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 98.80% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.88% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.35% 99.17%
CHEMBL3891 P07384 Calpain 1 95.11% 93.04%
CHEMBL1255126 O15151 Protein Mdm4 95.02% 90.20%
CHEMBL2514 O95665 Neurotensin receptor 2 93.93% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.67% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.47% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.39% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.60% 97.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.91% 89.67%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.11% 92.29%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 88.07% 96.67%
CHEMBL4072 P07858 Cathepsin B 87.97% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.78% 90.71%
CHEMBL4040 P28482 MAP kinase ERK2 86.86% 83.82%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.67% 89.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.38% 85.31%
CHEMBL340 P08684 Cytochrome P450 3A4 86.32% 91.19%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.07% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 85.04% 96.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.94% 95.50%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.63% 83.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.32% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.09% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.52% 91.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.30% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.24% 96.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.90% 90.24%

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 129322
LOTUS LTS0269675
wikiData Q82879730