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Nodulapeptin 915b

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 0b92d2ae-4a35-4ddc-bab9-254bc13e461c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-(acetyloxymethyl)-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H61N7O12/c1-28(2)40-44(61)49-36(23-17-30-13-19-33(56)20-14-30)45(62)54(4)39(24-18-31-15-21-34(57)22-16-31)43(60)50-38(27-66-29(3)55)41(58)48-25-9-8-12-35(42(59)53-40)51-47(65)52-37(46(63)64)26-32-10-6-5-7-11-32/h5-7,10-11,13-16,19-22,28,35-40,56-57H,8-9,12,17-18,23-27H2,1-4H3,(H,48,58)(H,49,61)(H,50,60)(H,53,59)(H,63,64)(H2,51,52,65)
InChI Key AEXNDRMQVGNACP-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C47H61N7O12
Molecular Weight 916.00 g/mol
Exact Mass 915.43782041 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 1.83
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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DTXSID101046307

2D Structure

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2D Structure of Nodulapeptin 915b

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6948 69.48%
Caco-2 - 0.8736 87.36%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6817 68.17%
OATP2B1 inhibitior - 0.7120 71.20%
OATP1B1 inhibitior + 0.8258 82.58%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9093 90.93%
P-glycoprotein inhibitior + 0.7541 75.41%
P-glycoprotein substrate + 0.8298 82.98%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate + 0.6054 60.54%
CYP2D6 substrate - 0.8597 85.97%
CYP3A4 inhibition + 0.7245 72.45%
CYP2C9 inhibition - 0.7344 73.44%
CYP2C19 inhibition - 0.8076 80.76%
CYP2D6 inhibition - 0.8825 88.25%
CYP1A2 inhibition - 0.9063 90.63%
CYP2C8 inhibition + 0.7161 71.61%
CYP inhibitory promiscuity - 0.8046 80.46%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6558 65.58%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.7792 77.92%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6660 66.60%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5252 52.52%
skin sensitisation - 0.8914 89.14%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7811 78.11%
Acute Oral Toxicity (c) III 0.6707 67.07%
Estrogen receptor binding + 0.8070 80.70%
Androgen receptor binding + 0.7788 77.88%
Thyroid receptor binding + 0.5996 59.96%
Glucocorticoid receptor binding + 0.6081 60.81%
Aromatase binding + 0.5835 58.35%
PPAR gamma + 0.7874 78.74%
Honey bee toxicity - 0.7653 76.53%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9214 92.14%

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 99.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.74% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.97% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.62% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.90% 90.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.22% 94.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.21% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.32% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.06% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.91% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.86% 91.11%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.68% 92.67%
CHEMBL268 P43235 Cathepsin K 90.30% 96.85%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.42% 94.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.12% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.89% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.90% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.59% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.48% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.07% 86.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.34% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.31% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.09% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.58% 90.17%
CHEMBL1808 P12821 Angiotensin-converting enzyme 83.03% 93.39%
CHEMBL1801 P00747 Plasminogen 82.59% 92.44%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.96% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.90% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.83% 88.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.19% 98.33%
CHEMBL3663 P62993 Growth factor receptor-bound protein 2 81.01% 90.00%
CHEMBL3202 P48147 Prolyl endopeptidase 80.87% 90.65%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.27% 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 146684901
LOTUS LTS0189102
wikiData Q104203222