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Dinophysistoxin 4

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 7f5ff0d4-aee2-4306-b094-a8d194cbaed7
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name [(3E,5E)-7-[2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoyl]oxy-6-methylhepta-3,5-dienyl] (E)-7,11,13-trihydroxy-9,12,14-trisulfooxytetradec-3-enoate
SMILES (Canonical) CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)OCC(=CC=CCCOC(=O)CC=CCCC(CC(CC(C(C(COS(=O)(=O)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O)C)O)O)C)O)O
SMILES (Isomeric) CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)/C=C/C(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)OC/C(=C/C=C/CCOC(=O)C/C=C/CCC(CC(CC(C(C(COS(=O)(=O)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O)/C)O)O)C)O)O
InChI InChI=1S/C66H104O30S3/c1-40(16-10-9-14-30-85-56(72)18-12-8-11-17-46(67)34-49(95-98(79,80)81)35-51(69)60(96-99(82,83)84)52(70)39-88-97(76,77)78)38-86-62(74)63(7,75)37-48-21-22-55(71)66(91-48)36-41(2)32-54(92-66)42(3)19-20-47-24-28-65(90-47)29-25-53-61(94-65)57(73)45(6)59(89-53)50(68)33-44(5)58-43(4)23-27-64(93-58)26-13-15-31-87-64/h8-10,12,16,19-20,36,42-44,46-55,57-61,67-71,73,75H,6,11,13-15,17-18,21-35,37-39H2,1-5,7H3,(H,76,77,78)(H,79,80,81)(H,82,83,84)/b10-9+,12-8+,20-19+,40-16+
InChI Key HGVSCTOLRDBUGU-YATGJHGASA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C66H104O30S3
Molecular Weight 1473.70 g/mol
Exact Mass 1472.5774554 g/mol
Topological Polar Surface Area (TPSA) 475.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 4.89
H-Bond Acceptor 27
H-Bond Donor 10
Rotatable Bonds 34

Synonyms

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Dinophysistoxin-4
Dtx-4 toxin
162795-98-4
RefChem:134474
DTX-4
C20005

2D Structure

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2D Structure of Dinophysistoxin 4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8805 88.05%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4828 48.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7959 79.59%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8771 87.71%
BSEP inhibitior + 0.9777 97.77%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.8471 84.71%
CYP3A4 substrate + 0.7632 76.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8793 87.93%
CYP3A4 inhibition - 0.8214 82.14%
CYP2C9 inhibition - 0.7722 77.22%
CYP2C19 inhibition - 0.7304 73.04%
CYP2D6 inhibition - 0.8745 87.45%
CYP1A2 inhibition - 0.7629 76.29%
CYP2C8 inhibition + 0.8621 86.21%
CYP inhibitory promiscuity - 0.8681 86.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5547 55.47%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.8967 89.67%
Skin irritation - 0.7444 74.44%
Skin corrosion - 0.9122 91.22%
Ames mutagenesis - 0.5837 58.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7685 76.85%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5783 57.83%
skin sensitisation - 0.8546 85.46%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5106 51.06%
Acute Oral Toxicity (c) III 0.5706 57.06%
Estrogen receptor binding + 0.6574 65.74%
Androgen receptor binding + 0.7720 77.20%
Thyroid receptor binding + 0.7115 71.15%
Glucocorticoid receptor binding + 0.7968 79.68%
Aromatase binding + 0.6980 69.80%
PPAR gamma + 0.8051 80.51%
Honey bee toxicity - 0.5956 59.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9952 99.52%

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
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 98.28% 96.47%
CHEMBL2581 P07339 Cathepsin D 98.09% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 97.37% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 97.16% 91.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 96.40% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.03% 93.56%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 95.66% 88.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 94.70% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.51% 97.21%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.25% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 93.69% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.68% 97.25%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 93.39% 97.31%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.19% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.12% 96.09%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 92.95% 95.52%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.95% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.13% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.12% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.66% 90.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.34% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.12% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 90.02% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.67% 95.56%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.38% 95.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.26% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.72% 96.38%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.38% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.36% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.98% 99.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.72% 92.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.50% 90.08%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.08% 89.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.93% 96.90%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.11% 95.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.77% 94.66%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.03% 95.50%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.51% 95.34%
CHEMBL5028 O14672 ADAM10 83.13% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.84% 96.61%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.84% 92.95%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 82.72% 92.86%
CHEMBL238 Q01959 Dopamine transporter 82.69% 95.88%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.61% 100.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.49% 97.56%
CHEMBL217 P14416 Dopamine D2 receptor 81.96% 95.62%
CHEMBL4581 P52732 Kinesin-like protein 1 81.21% 93.18%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.89% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.61% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.51% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 80.16% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.11% 91.07%

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 6441267
LOTUS LTS0204205
wikiData Q105027993