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PM-Toxin A

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 34240477-c635-4260-892a-55d3f4341c7a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (4R,12R,20R,28R)-4,12,20,28-tetrahydroxytritriacontane-2,10,18,26-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3/t27-,28-,31-,32-/m1/s1
InChI Key RFJUKGGHUDCGDN-QWWQXMGCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H60O8
Molecular Weight 584.80 g/mol
Exact Mass 584.42881887 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 3.30

Synonyms

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88212-12-8
(4R,12R,20R,28R)-4,12,20,28-tetrahydroxytritriacontane-2,10,18,26-tetrone
AC1L4LG3
C08553
2,10,18,26-Tritriacontanetetrone, 4,12,20,28-tetrahydroxy-, (4R,12R,20R,28R)-
CHEBI:7879
DTXSID70236899
LMFA05000693
(4R,12R,20R,28R)-4,12,20,28-Tetrahydroxy-2,10,18,26-tritriacontanetetrone
Q27107603

2D Structure

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2D Structure of PM-Toxin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 97.31% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.47% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.45% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.20% 97.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.33% 97.25%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.52% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.29% 92.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.14% 97.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.31% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.96% 92.86%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.69% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.44% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.54% 91.81%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.67% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 84.60% 98.03%
CHEMBL256 P0DMS8 Adenosine A3 receptor 82.70% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.23% 96.00%

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.
Angelica japonica

Cross-Links

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PubChem 159223
LOTUS LTS0229866
wikiData Q105216971