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(3S,4E,15R,21E,23S,28Z,43Z)-hexatetraconta-4,21,28,43-tetraen-1,13,16,45-tetrayne-3,15,23-triol

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 69eace58-22fc-412e-8fa8-cf56933f79be
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (3S,4E,15R,21E,23S,28Z,43Z)-hexatetraconta-4,21,28,43-tetraen-1,13,16,45-tetrayne-3,15,23-triol
SMILES (Canonical) C#CC=CCCCCCCCCCCCCCC=CCCCCC(C=CCCCC#CC(C#CCCCCCCCC=CC(C#C)O)O)O
SMILES (Isomeric) C#C/C=C\CCCCCCCCCCCCC/C=C\CCCC[C@@H](/C=C/CCCC#C[C@@H](C#CCCCCCCC/C=C/[C@@H](C#C)O)O)O
InChI InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-30-35-40-45(48)42-37-32-28-33-38-43-46(49)41-36-31-27-24-21-23-25-29-34-39-44(47)4-2/h1-2,5-6,20,22,34,37,39,42,44-49H,7-19,21,23-33,35,40H2/b6-5-,22-20-,39-34+,42-37+/t44-,45+,46-/m1/s1
InChI Key YDSJANLXUUURSA-XNWLOYMCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H70O3
Molecular Weight 671.00 g/mol
Exact Mass 670.53249609 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 14.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4E,15R,21E,23S,28Z,43Z)-hexatetraconta-4,21,28,43-tetraen-1,13,16,45-tetrayne-3,15,23-triol

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 95.24% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.91% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.04% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 90.50% 89.63%
CHEMBL2581 P07339 Cathepsin D 90.42% 98.95%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 88.93% 92.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.68% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.82% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.15% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 80.75% 97.00%

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.
There are no matching plants.

Cross-Links

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PubChem 163187204
LOTUS LTS0069984
wikiData Q105347008