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Noursamycin 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 1dad2065-b536-4174-b71b-9f622270676d
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-14-[(2S)-butan-2-yl]-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H54ClN9O8/c1-5-21(4)31-39(57)45-27(12-9-15-42)35(53)50-32(33(51)34(43)52)40(58)47-29(17-23-19-44-26-14-13-24(41)18-25(23)26)37(55)48-30(20(2)3)38(56)46-28(36(54)49-31)16-22-10-7-6-8-11-22/h6-8,10-11,13-14,18-21,27-33,44,51H,5,9,12,15-17,42H2,1-4H3,(H2,43,52)(H,45,57)(H,46,56)(H,47,58)(H,48,55)(H,49,54)(H,50,53)/t21-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChI Key AUAKLAUQIRQCCF-OMVKYWSTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H54ClN9O8
Molecular Weight 824.40 g/mol
Exact Mass 823.3783874 g/mol
Topological Polar Surface Area (TPSA) 280.00 Ų
XlogP 2.60
Atomic LogP (AlogP) -0.18
H-Bond Acceptor 9
H-Bond Donor 10
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Noursamycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9626 96.26%
Caco-2 - 0.8888 88.88%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.4079 40.79%
OATP2B1 inhibitior + 0.5528 55.28%
OATP1B1 inhibitior + 0.8401 84.01%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.8823 88.23%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9656 96.56%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate + 0.8104 81.04%
CYP3A4 substrate + 0.6970 69.70%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.7542 75.42%
CYP3A4 inhibition - 0.5466 54.66%
CYP2C9 inhibition - 0.7331 73.31%
CYP2C19 inhibition - 0.6904 69.04%
CYP2D6 inhibition - 0.8666 86.66%
CYP1A2 inhibition - 0.7729 77.29%
CYP2C8 inhibition + 0.5747 57.47%
CYP inhibitory promiscuity - 0.6234 62.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5526 55.26%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9236 92.36%
Skin irritation - 0.7757 77.57%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3724 37.24%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8609 86.09%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8290 82.90%
Acute Oral Toxicity (c) III 0.5883 58.83%
Estrogen receptor binding + 0.7913 79.13%
Androgen receptor binding + 0.6946 69.46%
Thyroid receptor binding + 0.5897 58.97%
Glucocorticoid receptor binding + 0.6024 60.24%
Aromatase binding + 0.6026 60.26%
PPAR gamma + 0.7922 79.22%
Honey bee toxicity - 0.8112 81.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7262 72.62%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.39% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 97.95% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.91% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.55% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.90% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.74% 91.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.49% 92.62%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 91.05% 99.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.93% 90.17%
CHEMBL4581 P52732 Kinesin-like protein 1 90.81% 93.18%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.63% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.54% 86.33%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 89.22% 90.71%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.71% 97.23%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.67% 85.94%
CHEMBL3202 P48147 Prolyl endopeptidase 88.65% 90.65%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.58% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.31% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 86.24% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.19% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.18% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.77% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 85.55% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.62% 99.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.45% 89.62%
CHEMBL2535 P11166 Glucose transporter 82.88% 98.75%
CHEMBL1949 P62937 Cyclophilin A 82.85% 98.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.88% 95.89%
CHEMBL2885 P07451 Carbonic anhydrase III 81.52% 87.45%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.69% 94.62%
CHEMBL3837 P07711 Cathepsin L 80.57% 96.61%

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 145720972
LOTUS LTS0204373
wikiData Q104918793