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Nostofungicidine

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 5adcf4b4-0adf-451f-81f5-995c7dbedc23
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[16-(2-amino-1-hydroxy-2-oxoethyl)-27-hydroxy-19-[hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-(3-hydroxypentadecyl)-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H76N10O18/c1-2-3-4-5-6-7-8-9-10-11-12-27(61)18-15-26-19-33(64)51-21-34(65)53-31(24-60)48(76)58-22-29(63)20-32(58)44(72)54-30(23-59)43(71)55-35(38(66)25-13-16-28(62)17-14-25)46(74)57-37(40(68)42(50)70)47(75)56-36(45(73)52-26)39(67)41(49)69/h13-14,16-17,26-27,29-32,35-40,59-63,66-68H,2-12,15,18-24H2,1H3,(H2,49,69)(H2,50,70)(H,51,64)(H,52,73)(H,53,65)(H,54,72)(H,55,71)(H,56,75)(H,57,74)
InChI Key IDDRLYONDGIWOT-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76N10O18
Molecular Weight 1081.20 g/mol
Exact Mass 1080.53390561 g/mol
Topological Polar Surface Area (TPSA) 472.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -6.05
H-Bond Acceptor 18
H-Bond Donor 17
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Nostofungicidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8944 89.44%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.4031 40.31%
OATP2B1 inhibitior - 0.7208 72.08%
OATP1B1 inhibitior + 0.8323 83.23%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8886 88.86%
P-glycoprotein inhibitior + 0.7397 73.97%
P-glycoprotein substrate + 0.9014 90.14%
CYP3A4 substrate + 0.6968 69.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7858 78.58%
CYP3A4 inhibition - 0.9389 93.89%
CYP2C9 inhibition - 0.9316 93.16%
CYP2C19 inhibition - 0.9002 90.02%
CYP2D6 inhibition - 0.8817 88.17%
CYP1A2 inhibition - 0.9397 93.97%
CYP2C8 inhibition + 0.7292 72.92%
CYP inhibitory promiscuity - 0.9780 97.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6379 63.79%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8980 89.80%
Skin irritation - 0.7717 77.17%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7188 71.88%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5074 50.74%
skin sensitisation - 0.8816 88.16%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5476 54.76%
Acute Oral Toxicity (c) III 0.6282 62.82%
Estrogen receptor binding + 0.7587 75.87%
Androgen receptor binding + 0.7070 70.70%
Thyroid receptor binding + 0.5206 52.06%
Glucocorticoid receptor binding + 0.5562 55.62%
Aromatase binding + 0.5820 58.20%
PPAR gamma + 0.7238 72.38%
Honey bee toxicity - 0.7938 79.38%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5337 53.37%
Fish aquatic toxicity - 0.3966 39.66%

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 99.72% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.68% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.55% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 97.17% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.07% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 96.19% 97.79%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.52% 91.81%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.56% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.39% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 93.88% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.47% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.45% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.17% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.70% 90.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.85% 97.29%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.96% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.20% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.10% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.94% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.74% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.31% 95.56%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.90% 90.24%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.78% 92.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.62% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.77% 93.56%
CHEMBL236 P41143 Delta opioid receptor 82.41% 99.35%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.80% 91.38%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.30% 90.93%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.97% 80.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.62% 99.23%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.52% 92.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.30% 93.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.19% 97.23%

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 10796210
LOTUS LTS0114446
wikiData Q77419835