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Antillatoxin

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 88adb7cb-3d3a-41da-97a5-d78228ab87f2
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (6S,9S,14R,15R)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H45N3O5/c1-16(2)24-26(34)29-15-23(33)36-25(19(5)12-17(3)14-28(8,9)10)20(6)18(4)13-22(32)30-21(7)27(35)31(24)11/h12,14,16,20-21,24-25H,4,13,15H2,1-3,5-11H3,(H,29,34)(H,30,32)/b17-14+,19-12+/t20-,21+,24+,25+/m1/s1
InChI Key WNMROEVYEZDXEL-OITYILOZSA-N
Popularity 19 references in papers

Physical and Chemical Properties

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Molecular Formula C28H45N3O5
Molecular Weight 503.70 g/mol
Exact Mass 503.33592154 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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(4R,5R)-Antillatoxin
CHEMBL464946
SCHEMBL1712142
CCG-257579
Q21099685

2D Structure

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2D Structure of Antillatoxin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8120 81.20%
Caco-2 - 0.7900 79.00%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.6215 62.15%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8338 83.38%
OATP1B3 inhibitior + 0.9243 92.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5665 56.65%
P-glycoprotein inhibitior + 0.7138 71.38%
P-glycoprotein substrate + 0.7069 70.69%
CYP3A4 substrate + 0.6673 66.73%
CYP2C9 substrate - 0.8062 80.62%
CYP2D6 substrate - 0.8885 88.85%
CYP3A4 inhibition - 0.9161 91.61%
CYP2C9 inhibition - 0.8561 85.61%
CYP2C19 inhibition - 0.7814 78.14%
CYP2D6 inhibition - 0.9163 91.63%
CYP1A2 inhibition - 0.8078 80.78%
CYP2C8 inhibition - 0.6183 61.83%
CYP inhibitory promiscuity - 0.9783 97.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.5398 53.98%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.9459 94.59%
Skin irritation - 0.7461 74.61%
Skin corrosion - 0.9102 91.02%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6584 65.84%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6801 68.01%
skin sensitisation - 0.8308 83.08%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8792 87.92%
Acute Oral Toxicity (c) III 0.5735 57.35%
Estrogen receptor binding + 0.6282 62.82%
Androgen receptor binding - 0.5163 51.63%
Thyroid receptor binding + 0.6022 60.22%
Glucocorticoid receptor binding + 0.7249 72.49%
Aromatase binding + 0.6013 60.13%
PPAR gamma + 0.7207 72.07%
Honey bee toxicity - 0.6882 68.82%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.5440 54.40%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.68% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.27% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.42% 90.08%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.24% 92.12%
CHEMBL255 P29275 Adenosine A2b receptor 90.96% 98.59%
CHEMBL1951 P21397 Monoamine oxidase A 90.79% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.26% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.86% 89.34%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.37% 91.07%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.14% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.09% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.94% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 87.27% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.80% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.45% 94.66%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.79% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.31% 90.71%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.49% 92.68%
CHEMBL1949 P62937 Cyclophilin A 84.44% 98.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.03% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 83.65% 94.75%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 83.02% 88.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.73% 85.11%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.49% 96.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.30% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.22% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.04% 97.14%
CHEMBL3384 Q16512 Protein kinase N1 81.98% 80.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.86% 96.77%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.86% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.83% 93.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.20% 88.56%
CHEMBL325 Q13547 Histone deacetylase 1 80.15% 95.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.09% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.01% 96.47%

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 10051827
LOTUS LTS0252594
wikiData Q21099685