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Lyngbyatoxin

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 4539b9c5-f76e-4dd6-8394-daf7a44491b8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name 5-(3,7-dimethylocta-1,6-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILES (Canonical) CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)C(C)(CCC=C(C)C)C=C)CO
SMILES (Isomeric) CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)C(C)(CCC=C(C)C)C=C)CO
InChI InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)
InChI Key KISDGNGREAJPQR-UHFFFAOYSA-N
Popularity 477 references in papers

Physical and Chemical Properties

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Molecular Formula C27H39N3O2
Molecular Weight 437.60 g/mol
Exact Mass 437.30422750 g/mol
Topological Polar Surface Area (TPSA) 68.40 Ų
XlogP 6.20
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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GNF-Pf-3063
CHEBI:80050
Teleocidin A 2
CHEMBL581451
DTXSID10907258
BS-1611
Lyngbyatoxin A putative or close isomer M+H
Q27149201
Lyngbyatoxin A; Teleocidin A; Teleocidin A1; FM-5597; FM-6669

2D Structure

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2D Structure of Lyngbyatoxin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9670 96.70%
Caco-2 - 0.5853 58.53%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.3931 39.31%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8779 87.79%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.8245 82.45%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9565 95.65%
P-glycoprotein inhibitior + 0.6997 69.97%
P-glycoprotein substrate + 0.6825 68.25%
CYP3A4 substrate + 0.6458 64.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7616 76.16%
CYP3A4 inhibition + 0.6788 67.88%
CYP2C9 inhibition - 0.6450 64.50%
CYP2C19 inhibition - 0.6856 68.56%
CYP2D6 inhibition - 0.8178 81.78%
CYP1A2 inhibition - 0.6133 61.33%
CYP2C8 inhibition - 0.6327 63.27%
CYP inhibitory promiscuity - 0.6268 62.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6359 63.59%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9726 97.26%
Skin irritation - 0.7589 75.89%
Skin corrosion - 0.9032 90.32%
Ames mutagenesis - 0.5064 50.64%
Human Ether-a-go-go-Related Gene inhibition + 0.8280 82.80%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.6103 61.03%
skin sensitisation - 0.8337 83.37%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8617 86.17%
Acute Oral Toxicity (c) III 0.5581 55.81%
Estrogen receptor binding + 0.6173 61.73%
Androgen receptor binding + 0.5708 57.08%
Thyroid receptor binding + 0.6605 66.05%
Glucocorticoid receptor binding + 0.6417 64.17%
Aromatase binding + 0.5363 53.63%
PPAR gamma + 0.7091 70.91%
Honey bee toxicity - 0.6516 65.16%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9345 93.45%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.53% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.11% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 97.06% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.97% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 96.06% 91.49%
CHEMBL2996 Q05655 Protein kinase C delta 95.55% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.87% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.20% 90.08%
CHEMBL3384 Q16512 Protein kinase N1 89.90% 80.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.66% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.50% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.48% 97.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.82% 85.94%
CHEMBL1937 Q92769 Histone deacetylase 2 85.56% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.52% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.38% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.36% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.25% 91.11%
CHEMBL228 P31645 Serotonin transporter 84.76% 95.51%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.64% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.51% 88.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.72% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 83.50% 94.73%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.26% 93.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.08% 86.33%
CHEMBL4208 P20618 Proteasome component C5 83.08% 90.00%
CHEMBL299 P17252 Protein kinase C alpha 82.81% 98.03%
CHEMBL255 P29275 Adenosine A2b receptor 82.18% 98.59%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.54% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.46% 96.90%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.26% 85.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.23% 92.68%

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 3979
LOTUS LTS0262068
wikiData Q27149201