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2,3-Dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)cyclohexa-2,5-diene-1,4-dione

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 b0b8d5d7-cf8f-403f-9217-caf12e13638b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones
IUPAC Name 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)cyclohexa-2,5-diene-1,4-dione
SMILES (Canonical) CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
SMILES (Isomeric) CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChI InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3
InChI Key ICFIZJQGJAJRSU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H74O4
Molecular Weight 727.10 g/mol
Exact Mass 726.55871084 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 15.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,3-Dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)cyclohexa-2,5-diene-1,4-dione

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
CHEMBL1293235 P02545 Prelamin-A/C 11.2 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 94.04% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.14% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.99% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.64% 92.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.54% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.00% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.56% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.21% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.66% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.32% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.34% 96.95%

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.
Hevea brasiliensis

Cross-Links

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PubChem 1157
LOTUS LTS0164111
wikiData Q104168617