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Nodulapeptin 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 471ef534-fa51-4ad4-8d47-700763ec314f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,3S)-2-[[(3S,6S,9S,12S,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfonylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H63N7O13S/c1-6-27(2)37(43(59)60)50-44(61)49-32-14-10-11-24-45-38(54)35(26-64-28(3)52)48-41(57)36(22-18-30-15-19-31(53)20-16-30)51(4)42(58)34(21-17-29-12-8-7-9-13-29)47-40(56)33(46-39(32)55)23-25-65(5,62)63/h7-9,12-13,15-16,19-20,27,32-37,53H,6,10-11,14,17-18,21-26H2,1-5H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,59,60)(H2,49,50,61)/t27-,32+,33-,34-,35-,36-,37-/m0/s1
InChI Key HNJXEUPVUNYUNF-ORCWKVIUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H63N7O13S
Molecular Weight 930.10 g/mol
Exact Mass 929.42045626 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 0.70
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 16

Synonyms

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DTXSID901335247
184682-36-8

2D Structure

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2D Structure of Nodulapeptin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8979 89.79%
Caco-2 - 0.8693 86.93%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4986 49.86%
OATP2B1 inhibitior - 0.7103 71.03%
OATP1B1 inhibitior + 0.8201 82.01%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9402 94.02%
P-glycoprotein inhibitior + 0.7587 75.87%
P-glycoprotein substrate + 0.8372 83.72%
CYP3A4 substrate + 0.7209 72.09%
CYP2C9 substrate + 0.8024 80.24%
CYP2D6 substrate - 0.8576 85.76%
CYP3A4 inhibition + 0.5326 53.26%
CYP2C9 inhibition - 0.7483 74.83%
CYP2C19 inhibition - 0.8201 82.01%
CYP2D6 inhibition - 0.8577 85.77%
CYP1A2 inhibition - 0.8397 83.97%
CYP2C8 inhibition + 0.7371 73.71%
CYP inhibitory promiscuity - 0.9465 94.65%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.6137 61.37%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.7723 77.23%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4410 44.10%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5179 51.79%
skin sensitisation - 0.8521 85.21%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7331 73.31%
Acute Oral Toxicity (c) III 0.6011 60.11%
Estrogen receptor binding + 0.8223 82.23%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding + 0.5779 57.79%
Glucocorticoid receptor binding + 0.5624 56.24%
Aromatase binding + 0.5982 59.82%
PPAR gamma + 0.7698 76.98%
Honey bee toxicity - 0.7560 75.60%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9624 96.24%

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 99.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.22% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.08% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.55% 94.45%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.13% 94.62%
CHEMBL268 P43235 Cathepsin K 92.00% 96.85%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.85% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.50% 97.25%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.98% 99.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.95% 93.00%
CHEMBL255 P29275 Adenosine A2b receptor 89.40% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.27% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.09% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.30% 97.09%
CHEMBL3202 P48147 Prolyl endopeptidase 87.88% 90.65%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.54% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.20% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.65% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.68% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.67% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.27% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.08% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 82.84% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.86% 94.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.98% 97.64%
CHEMBL1808 P12821 Angiotensin-converting enzyme 80.20% 93.39%

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 15342340
LOTUS LTS0229166
wikiData Q104203260