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3-Demethylubiquinone-9

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 44452048-8dfd-41a5-95b7-65db18a89489
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones
IUPAC Name 2-hydroxy-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione
SMILES (Canonical) CC1=C(C(=O)C(=C(C1=O)O)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)CCC=C(C)C
SMILES (Isomeric) CC1=C(C(=O)C(=C(C1=O)O)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+
InChI Key YFPCPZJYSKOLNK-NSCWJZNLSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C53H80O4
Molecular Weight 781.20 g/mol
Exact Mass 780.60566103 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 17.20

Synonyms

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2-hydroxy-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione
C03226
SCHEMBL851251
CHEBI:18238
DTXSID201098832
LMPR02010036
Q27102933
2-Hydroxy-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaen-1-yl]-2,5-cyclohexadiene-1,4-dione
63681-85-6

2D Structure

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2D Structure of 3-Demethylubiquinone-9

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 94.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.98% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.55% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.85% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.93% 92.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.26% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.19% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.64% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.12% 97.21%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.03% 92.68%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.01% 99.17%

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 135398691
LOTUS LTS0073767
wikiData Q27102933