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Nostamide D

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 a2d1d8c9-af94-49e7-a51b-328b90273d76
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-benzyl-12-butan-2-yl-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H59N7O8/c1-7-26(4)34-38(52)43-31(22-21-28-16-10-8-11-17-28)39(53)48(6)27(5)35(49)44-32(24-29-18-12-9-13-19-29)36(50)42-23-15-14-20-30(37(51)46-34)45-41(56)47-33(25(2)3)40(54)55/h8-13,16-19,25-27,30-34H,7,14-15,20-24H2,1-6H3,(H,42,50)(H,43,52)(H,44,49)(H,46,51)(H,54,55)(H2,45,47,56)
InChI Key DPIGYJZDLCREAR-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C41H59N7O8
Molecular Weight 777.90 g/mol
Exact Mass 777.44251187 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 2.29
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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2-[[3-benzyl-12-butan-2-yl-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid
2-((3-benzyl-12-butan-2-yl-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl)carbamoylamino)-3-methylbutanoic acid
RefChem:166750
((3-benzyl-12-(sec-butyl)-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-phenethyl-1,4,7,10,13-pentaazacyclononadecan-15-yl)carbamoyl)valine
CHEBI:212761
DTXSID601047217

2D Structure

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2D Structure of Nostamide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6509 65.09%
Caco-2 - 0.8655 86.55%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6056 60.56%
OATP2B1 inhibitior + 0.5663 56.63%
OATP1B1 inhibitior + 0.8462 84.62%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9303 93.03%
P-glycoprotein inhibitior + 0.7682 76.82%
P-glycoprotein substrate + 0.8564 85.64%
CYP3A4 substrate + 0.6878 68.78%
CYP2C9 substrate + 0.6092 60.92%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition + 0.5412 54.12%
CYP2C9 inhibition - 0.6356 63.56%
CYP2C19 inhibition - 0.7660 76.60%
CYP2D6 inhibition - 0.9175 91.75%
CYP1A2 inhibition - 0.9385 93.85%
CYP2C8 inhibition + 0.5375 53.75%
CYP inhibitory promiscuity - 0.9261 92.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6604 66.04%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9225 92.25%
Skin irritation - 0.7845 78.45%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4273 42.73%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5606 56.06%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7661 76.61%
Acute Oral Toxicity (c) III 0.6702 67.02%
Estrogen receptor binding + 0.8028 80.28%
Androgen receptor binding + 0.6983 69.83%
Thyroid receptor binding + 0.5682 56.82%
Glucocorticoid receptor binding + 0.6341 63.41%
Aromatase binding + 0.5841 58.41%
PPAR gamma + 0.7638 76.38%
Honey bee toxicity - 0.8352 83.52%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9679 96.79%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.72% 96.09%
CHEMBL4072 P07858 Cathepsin B 95.78% 93.67%
CHEMBL226 P30542 Adenosine A1 receptor 95.10% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.53% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 93.32% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.50% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.50% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.01% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.71% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.54% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.92% 94.45%
CHEMBL4616 Q92847 Ghrelin receptor 88.54% 92.00%
CHEMBL268 P43235 Cathepsin K 87.83% 96.85%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.57% 88.42%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.60% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.29% 93.03%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.64% 92.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.68% 96.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.65% 92.62%
CHEMBL4208 P20618 Proteasome component C5 83.49% 90.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.36% 95.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.12% 96.31%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.94% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.36% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.07% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.92% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 81.65% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.40% 97.14%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.80% 98.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.47% 95.89%

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 146683658
LOTUS LTS0118671
wikiData Q105104225