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Trichurusin B

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 19f1045f-fc36-4019-a946-b7f9b3eb04f8
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name [2-[(E)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
SMILES (Canonical) CC=C(C)CC(C)CC(C)C1C(CCC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C
SMILES (Isomeric) C/C=C(\C)/CC(C)CC(C)C1C(CCC(=O)O1)OC(=O)/C=C/C(=C/C(CCO)CO)/C
InChI InChI=1S/C25H40O6/c1-6-17(2)13-19(4)14-20(5)25-22(8-10-24(29)31-25)30-23(28)9-7-18(3)15-21(16-27)11-12-26/h6-7,9,15,19-22,25-27H,8,10-14,16H2,1-5H3/b9-7+,17-6+,18-15+
InChI Key OCXVGVTWMGMEPW-DVYBMHRESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H40O6
Molecular Weight 436.60 g/mol
Exact Mass 436.28248899 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 4.90

Synonyms

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[2-[(E)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
(2-((E)-4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl) (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
2-((6E)-4,6-Dimethyloct-6-en-2-yl)-6-oxooxan-3-yl (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
2-[(6E)-4,6-Dimethyloct-6-en-2-yl]-6-oxooxan-3-yl (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
RefChem:191336
867183-03-7
CHEBI:203260

2D Structure

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2D Structure of Trichurusin B

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.11% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 95.11% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.04% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.96% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.17% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.38% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.91% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 87.90% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.39% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.97% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.71% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 82.53% 98.10%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.97% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.35% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.03% 90.71%

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 11178088
LOTUS LTS0124476
wikiData Q77376493