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Aeruginopeptin 228-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 91b2b936-d828-4967-aa5c-e46aaa0b1c3f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(2S,5S,8S,11R,12S,15S)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H68N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-19,27-29,35-39,41-44,61-64,66H,6,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/t27-,28+,29+,35-,36?,37-,38-,39?,41?,42-,43-,44-/m0/s1
InChI Key UXBXSFBQJFREKB-CRGLZCSQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H68N8O15
Molecular Weight 1045.10 g/mol
Exact Mass 1044.48041349 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP 2.00
Atomic LogP (AlogP) -1.32
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aeruginopeptin 228-A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7929 79.29%
Caco-2 - 0.8707 87.07%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Nucleus 0.4860 48.60%
OATP2B1 inhibitior - 0.7207 72.07%
OATP1B1 inhibitior + 0.8193 81.93%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9390 93.90%
BSEP inhibitior + 0.8700 87.00%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.8836 88.36%
CYP3A4 substrate + 0.7315 73.15%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8324 83.24%
CYP3A4 inhibition - 0.7743 77.43%
CYP2C9 inhibition - 0.9140 91.40%
CYP2C19 inhibition - 0.8887 88.87%
CYP2D6 inhibition - 0.8793 87.93%
CYP1A2 inhibition - 0.9208 92.08%
CYP2C8 inhibition + 0.7329 73.29%
CYP inhibitory promiscuity - 0.9811 98.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5906 59.06%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.7863 78.63%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis - 0.5608 56.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6463 64.63%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5715 57.15%
skin sensitisation - 0.8919 89.19%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7713 77.13%
Acute Oral Toxicity (c) III 0.6616 66.16%
Estrogen receptor binding + 0.7948 79.48%
Androgen receptor binding + 0.7167 71.67%
Thyroid receptor binding + 0.6116 61.16%
Glucocorticoid receptor binding + 0.6409 64.09%
Aromatase binding + 0.5947 59.47%
PPAR gamma + 0.8036 80.36%
Honey bee toxicity - 0.7072 70.72%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.6572 65.72%

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 99.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.42% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.49% 90.17%
CHEMBL4072 P07858 Cathepsin B 96.24% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.09% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.98% 95.56%
CHEMBL3837 P07711 Cathepsin L 94.99% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.06% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.97% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.33% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.24% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.09% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 91.02% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.90% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.68% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.65% 90.08%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.55% 98.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.34% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.09% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.81% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 88.69% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.03% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.01% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.93% 96.47%
CHEMBL2514 O95665 Neurotensin receptor 2 83.70% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.47% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.43% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.39% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 83.38% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 83.22% 91.19%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.95% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.80% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.29% 86.33%
CHEMBL1949 P62937 Cyclophilin A 80.59% 98.57%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.04% 95.48%

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 139584653
LOTUS LTS0041823
wikiData Q77373314