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Eurystatin 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 3019d52e-ea1a-421f-af6a-ab67a958aeaa
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (E)-6-methyl-N-[7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H40N4O5/c1-6-16(4)10-7-8-12-20(29)27-18-11-9-13-25-22(31)19(14-15(2)3)28-24(33)21(30)17(5)26-23(18)32/h8,12,15-19H,6-7,9-11,13-14H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,33)/b12-8+
InChI Key YNIGBMUXBCZRNQ-XYOKQWHBSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C24H40N4O5
Molecular Weight 464.60 g/mol
Exact Mass 464.29987039 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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137563-64-5
BU 4164E-B
BU 4164E B
BU-4164E B
(E)-6-methyl-N-[7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide
2-Octenamide, 6-methyl-N-(7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl)-
SCHEMBL195326

2D Structure

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2D Structure of Eurystatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8631 86.31%
Caco-2 - 0.7719 77.19%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.4713 47.13%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8620 86.20%
OATP1B3 inhibitior + 0.9100 91.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5621 56.21%
P-glycoprotein inhibitior + 0.6826 68.26%
P-glycoprotein substrate + 0.7550 75.50%
CYP3A4 substrate + 0.6232 62.32%
CYP2C9 substrate - 0.8176 81.76%
CYP2D6 substrate - 0.8950 89.50%
CYP3A4 inhibition - 0.7487 74.87%
CYP2C9 inhibition - 0.8105 81.05%
CYP2C19 inhibition - 0.8042 80.42%
CYP2D6 inhibition - 0.9065 90.65%
CYP1A2 inhibition - 0.9001 90.01%
CYP2C8 inhibition - 0.6808 68.08%
CYP inhibitory promiscuity - 0.9106 91.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6499 64.99%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9725 97.25%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7330 73.30%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8564 85.64%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6668 66.68%
Acute Oral Toxicity (c) III 0.6914 69.14%
Estrogen receptor binding + 0.5294 52.94%
Androgen receptor binding + 0.5757 57.57%
Thyroid receptor binding + 0.5200 52.00%
Glucocorticoid receptor binding + 0.5681 56.81%
Aromatase binding + 0.5522 55.22%
PPAR gamma + 0.6653 66.53%
Honey bee toxicity - 0.8787 87.87%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8109 81.09%

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 98.19% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.31% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.63% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.59% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.05% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.05% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.46% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.63% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.31% 92.88%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.23% 90.08%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.21% 95.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.03% 95.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.33% 96.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.31% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 87.35% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.23% 100.00%
CHEMBL268 P43235 Cathepsin K 86.05% 96.85%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.26% 91.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.20% 94.33%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.52% 96.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.34% 91.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.67% 90.93%
CHEMBL5255 O00206 Toll-like receptor 4 83.36% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 83.20% 95.93%
CHEMBL4616 Q92847 Ghrelin receptor 82.65% 92.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.50% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.17% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.00% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.82% 94.45%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 81.71% 98.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.35% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.33% 97.64%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.57% 94.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.54% 89.50%

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 6439404
LOTUS LTS0052329
wikiData Q77508791