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2,31-Dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

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 e407da6c-dd39-48f5-8c63-344f3ff9e9d6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene
SMILES (Canonical) CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C=CCC(C)(C)OC
SMILES (Isomeric) CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C=CCC(C)(C)OC
InChI InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3
InChI Key VAZQBTJCYODOSV-UHFFFAOYSA-N
Popularity 69 references in papers

Physical and Chemical Properties

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Molecular Formula C42H60O2
Molecular Weight 596.90 g/mol
Exact Mass 596.45933115 g/mol
Topological Polar Surface Area (TPSA) 18.50 Ų
XlogP 13.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,31-Dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

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 88.53% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.39% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.07% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.98% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.75% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.58% 96.95%
CHEMBL1870 P28702 Retinoid X receptor beta 81.26% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.60% 99.17%
CHEMBL2581 P07339 Cathepsin D 80.59% 98.95%
CHEMBL2061 P19793 Retinoid X receptor alpha 80.46% 91.67%
CHEMBL2004 P48443 Retinoid X receptor gamma 80.10% 100.00%

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 169577
LOTUS LTS0230610
wikiData Q105283112