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(6E,8E,10E,12E,14E,16E,18E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one

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 a879c1ae-14d7-4376-848d-4bd7787a30ed
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (6E,8E,10E,12E,14E,16E,18E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one
SMILES (Canonical) CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)OC)C)C)C)C
SMILES (Isomeric) CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)CCC(C)(C)OC)/C)/C)/C)C
InChI InChI=1S/C41H62O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,16,18-21,24-26,28-30H,14-15,17,22-23,27,31-32H2,1-11H3/b13-12+,24-16+,29-18+,34-20+,35-21+,36-25+,37-26+,38-28+,39-30+
InChI Key BDEDHHUJFASDSN-JXIKJKQBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O2
Molecular Weight 586.90 g/mol
Exact Mass 586.47498122 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 13.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6E,8E,10E,12E,14E,16E,18E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one

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 94.61% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.78% 92.08%
CHEMBL2581 P07339 Cathepsin D 91.67% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.50% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.43% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.86% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.40% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.35% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 84.71% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.33% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.54% 86.33%

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 87795540
LOTUS LTS0034747
wikiData Q104923968