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Neurotoxin NSTX-3

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 4ec84de7-0404-40d1-b5e2-b68f4a29b55f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Asparagine and derivatives
IUPAC Name N-[5-[3-[4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52N10O7/c31-22(7-6-15-39-30(33)34)28(46)37-14-5-4-11-35-16-10-26(44)36-12-2-1-3-13-38-29(47)23(19-25(32)43)40-27(45)17-20-8-9-21(41)18-24(20)42/h8-9,18,22-23,35,41-42H,1-7,10-17,19,31H2,(H2,32,43)(H,36,44)(H,37,46)(H,38,47)(H,40,45)(H4,33,34,39)
InChI Key FWMLZLXWSGWYGY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52N10O7
Molecular Weight 664.80 g/mol
Exact Mass 664.40204404 g/mol
Topological Polar Surface Area (TPSA) 302.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -2.34
H-Bond Acceptor 10
H-Bond Donor 11
Rotatable Bonds 25

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Neurotoxin NSTX-3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8243 82.43%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7422 74.22%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.8759 87.59%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.6915 69.15%
P-glycoprotein inhibitior + 0.7193 71.93%
P-glycoprotein substrate + 0.7783 77.83%
CYP3A4 substrate + 0.6455 64.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6921 69.21%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.9281 92.81%
CYP2C19 inhibition - 0.8576 85.76%
CYP2D6 inhibition - 0.8766 87.66%
CYP1A2 inhibition - 0.8028 80.28%
CYP2C8 inhibition + 0.5538 55.38%
CYP inhibitory promiscuity - 0.9911 99.11%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6930 69.30%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.7505 75.05%
Skin corrosion - 0.9322 93.22%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5817 58.17%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5931 59.31%
skin sensitisation - 0.8421 84.21%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7224 72.24%
Acute Oral Toxicity (c) III 0.6527 65.27%
Estrogen receptor binding + 0.7597 75.97%
Androgen receptor binding + 0.7013 70.13%
Thyroid receptor binding + 0.5514 55.14%
Glucocorticoid receptor binding + 0.5565 55.65%
Aromatase binding + 0.6545 65.45%
PPAR gamma + 0.6415 64.15%
Honey bee toxicity - 0.8312 83.12%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.7016 70.16%

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 99.81% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.65% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.19% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.48% 97.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.42% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.08% 93.10%
CHEMBL1255126 O15151 Protein Mdm4 95.45% 90.20%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.80% 91.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.11% 90.71%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 92.38% 96.67%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.55% 97.21%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.36% 100.00%
CHEMBL2535 P11166 Glucose transporter 91.15% 98.75%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 90.94% 82.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.54% 94.45%
CHEMBL3891 P07384 Calpain 1 90.48% 93.04%
CHEMBL4208 P20618 Proteasome component C5 89.87% 90.00%
CHEMBL2514 O95665 Neurotensin receptor 2 89.86% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.66% 99.15%
CHEMBL236 P41143 Delta opioid receptor 89.15% 99.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.12% 95.56%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 85.38% 94.01%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.31% 85.31%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 85.15% 83.14%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.59% 98.05%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.60% 96.25%
CHEMBL1795117 Q8TEK3 Histone-lysine N-methyltransferase, H3 lysine-79 specific 83.50% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 83.34% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 83.14% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.88% 96.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.00% 89.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.67% 91.81%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.28% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.05% 95.89%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 80.03% 96.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 13854804
LOTUS LTS0050800
wikiData Q105003414