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Noursamycin 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 5d9055b9-0538-4d88-9508-bdec75828701
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S)-2-[(2S,5S,8S,11S,14S,17S)-17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H52ClN9O8/c1-19(2)29-37(55)44-26(11-8-14-41)34(52)49-31(32(50)33(42)51)39(57)46-28(16-22-18-43-25-13-12-23(40)17-24(22)25)36(54)48-30(20(3)4)38(56)45-27(35(53)47-29)15-21-9-6-5-7-10-21/h5-7,9-10,12-13,17-20,26-32,43,50H,8,11,14-16,41H2,1-4H3,(H2,42,51)(H,44,55)(H,45,56)(H,46,57)(H,47,53)(H,48,54)(H,49,52)/t26-,27-,28-,29-,30-,31-,32-/m0/s1
InChI Key WHWFIHXYSMZHKF-YYGRSCHNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H52ClN9O8
Molecular Weight 810.30 g/mol
Exact Mass 809.3627373 g/mol
Topological Polar Surface Area (TPSA) 280.00 Ų
XlogP 2.20
Atomic LogP (AlogP) -0.57
H-Bond Acceptor 9
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Noursamycin 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 - 0.8924 89.24%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.4545 45.45%
OATP2B1 inhibitior + 0.5541 55.41%
OATP1B1 inhibitior + 0.8633 86.33%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.8823 88.23%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9305 93.05%
P-glycoprotein inhibitior + 0.7381 73.81%
P-glycoprotein substrate + 0.7916 79.16%
CYP3A4 substrate + 0.6867 68.67%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.7542 75.42%
CYP3A4 inhibition + 0.5070 50.70%
CYP2C9 inhibition - 0.7602 76.02%
CYP2C19 inhibition - 0.7063 70.63%
CYP2D6 inhibition - 0.8747 87.47%
CYP1A2 inhibition - 0.7674 76.74%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.5429 54.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5477 54.77%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9244 92.44%
Skin irritation - 0.7789 77.89%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4114 41.14%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6091 60.91%
skin sensitisation - 0.8670 86.70%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8317 83.17%
Acute Oral Toxicity (c) III 0.6063 60.63%
Estrogen receptor binding + 0.7672 76.72%
Androgen receptor binding + 0.6876 68.76%
Thyroid receptor binding + 0.5866 58.66%
Glucocorticoid receptor binding + 0.6044 60.44%
Aromatase binding + 0.6042 60.42%
PPAR gamma + 0.7879 78.79%
Honey bee toxicity - 0.8536 85.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5427 54.27%
Fish aquatic toxicity - 0.5119 51.19%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.60% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.48% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.05% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.73% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.60% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.23% 95.56%
CHEMBL4581 P52732 Kinesin-like protein 1 92.48% 93.18%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 91.63% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.62% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.59% 85.14%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.23% 91.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.67% 97.64%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.53% 95.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.06% 97.23%
CHEMBL3202 P48147 Prolyl endopeptidase 87.72% 90.65%
CHEMBL3401 O75469 Pregnane X receptor 86.42% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.18% 86.33%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 85.28% 99.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.96% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.66% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.52% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.74% 99.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.66% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.53% 95.89%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.79% 85.94%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.77% 89.62%
CHEMBL2885 P07451 Carbonic anhydrase III 81.00% 87.45%
CHEMBL1293287 P14735 Insulin-degrading enzyme 80.99% 88.10%
CHEMBL221 P23219 Cyclooxygenase-1 80.97% 90.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.83% 86.92%
CHEMBL1949 P62937 Cyclophilin A 80.38% 98.57%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.23% 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 145720975
LOTUS LTS0241714
wikiData Q105306036