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Aeruginopeptin 917S-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 586841a2-d53a-48d0-8e33-052143af2b4a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H72N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8-19,28-30,37-42,44-46,63-66,68H,7,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/t29-,30+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1
InChI Key GZJSMNOPCVUYFU-VWEGKJGISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H72N8O15
Molecular Weight 1073.20 g/mol
Exact Mass 1072.51171362 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 0.06
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 17

Synonyms

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Microcystilide A
CHEBI:80076
Q27149229
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide

2D Structure

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2D Structure of Aeruginopeptin 917S-A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7036 70.36%
Caco-2 - 0.8690 86.90%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.3336 33.36%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8185 81.85%
OATP1B3 inhibitior + 0.9170 91.70%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.8724 87.24%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.8909 89.09%
CYP3A4 substrate + 0.7325 73.25%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8324 83.24%
CYP3A4 inhibition - 0.6893 68.93%
CYP2C9 inhibition - 0.8806 88.06%
CYP2C19 inhibition - 0.8475 84.75%
CYP2D6 inhibition - 0.8828 88.28%
CYP1A2 inhibition - 0.9137 91.37%
CYP2C8 inhibition + 0.7051 70.51%
CYP inhibitory promiscuity - 0.9751 97.51%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6051 60.51%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.7859 78.59%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6680 66.80%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7158 71.58%
Acute Oral Toxicity (c) III 0.6517 65.17%
Estrogen receptor binding + 0.7890 78.90%
Androgen receptor binding + 0.7348 73.48%
Thyroid receptor binding + 0.6147 61.47%
Glucocorticoid receptor binding + 0.6468 64.68%
Aromatase binding + 0.6325 63.25%
PPAR gamma + 0.8066 80.66%
Honey bee toxicity - 0.6972 69.72%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8582 85.82%

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 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.90% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.26% 96.61%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.46% 98.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.63% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.63% 90.08%
CHEMBL4040 P28482 MAP kinase ERK2 95.28% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.11% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.33% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.58% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.68% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.56% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.49% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.47% 97.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.46% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.35% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.72% 95.56%
CHEMBL4072 P07858 Cathepsin B 90.66% 93.67%
CHEMBL2000 P03952 Plasma kallikrein 90.30% 93.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.07% 97.14%
CHEMBL1949 P62937 Cyclophilin A 89.52% 98.57%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.43% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.31% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.24% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 87.68% 98.59%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.27% 89.50%
CHEMBL2514 O95665 Neurotensin receptor 2 87.05% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.43% 95.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.23% 94.66%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.88% 100.00%
CHEMBL236 P41143 Delta opioid receptor 85.65% 99.35%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.68% 85.14%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.33% 85.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.84% 97.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.70% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.40% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.20% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.87% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 80.23% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.13% 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 23724563
LOTUS LTS0193085
wikiData Q27149229