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Pullularin E

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 9e5f420d-169d-4098-bec2-f3595094047b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (6S,9S,12S,15S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-3-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H57N5O8/c1-9-27(4)36-38(49)44-33(24-31-17-19-32(20-18-31)54-23-21-26(2)3)40(51)45(7)29(6)42(53)55-35(25-30-14-11-10-12-15-30)41(52)47-22-13-16-34(47)37(48)43-28(5)39(50)46(36)8/h10-12,14-15,17-20,27-29,33-36H,2,9,13,16,21-25H2,1,3-8H3,(H,43,48)(H,44,49)/t27-,28-,29-,33-,34-,35?,36-/m0/s1
InChI Key SDUUWTNLMDCMFD-ZOPCHVBZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H57N5O8
Molecular Weight 759.90 g/mol
Exact Mass 759.42071379 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 3.44
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pullularin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9289 92.89%
Caco-2 - 0.8272 82.72%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4136 41.36%
OATP2B1 inhibitior - 0.5611 56.11%
OATP1B1 inhibitior + 0.8234 82.34%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8349 83.49%
BSEP inhibitior + 0.9661 96.61%
P-glycoprotein inhibitior + 0.8112 81.12%
P-glycoprotein substrate + 0.8115 81.15%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate - 0.6108 61.08%
CYP2D6 substrate - 0.7915 79.15%
CYP3A4 inhibition + 0.8454 84.54%
CYP2C9 inhibition - 0.7090 70.90%
CYP2C19 inhibition - 0.6852 68.52%
CYP2D6 inhibition - 0.7917 79.17%
CYP1A2 inhibition - 0.8818 88.18%
CYP2C8 inhibition + 0.7008 70.08%
CYP inhibitory promiscuity - 0.7037 70.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9222 92.22%
Skin irritation - 0.7743 77.43%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7431 74.31%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5197 51.97%
skin sensitisation - 0.8856 88.56%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8049 80.49%
Acute Oral Toxicity (c) III 0.6859 68.59%
Estrogen receptor binding + 0.8293 82.93%
Androgen receptor binding + 0.7947 79.47%
Thyroid receptor binding + 0.6235 62.35%
Glucocorticoid receptor binding + 0.7213 72.13%
Aromatase binding + 0.5887 58.87%
PPAR gamma + 0.7917 79.17%
Honey bee toxicity - 0.7375 73.75%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9935 99.35%

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 99.75% 98.95%
CHEMBL333 P08253 Matrix metalloproteinase-2 98.20% 96.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.75% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.73% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.45% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.03% 97.64%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.79% 92.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.60% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.52% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.05% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.90% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.36% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.49% 99.17%
CHEMBL321 P14780 Matrix metalloproteinase 9 88.96% 92.12%
CHEMBL3524 P56524 Histone deacetylase 4 88.53% 92.97%
CHEMBL4208 P20618 Proteasome component C5 87.86% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.52% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.86% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 86.56% 94.73%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.69% 99.18%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 84.84% 98.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.77% 97.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.16% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.16% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.81% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 82.47% 97.05%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.97% 97.53%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.93% 96.37%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.71% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 80.15% 98.59%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139586396
LOTUS LTS0224385
wikiData Q77505579