Coenzyme Q10 semiquinone

Details

• Internal ID: e3f78078-1ea0-45d8-827b-1c96a53f5c2f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones
• IUPAC Name: 2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl)-5,6-dimethoxy-3-methylcyclohexa-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)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)CCC=C(C)CCC=C(C)C
• InChI: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3
• InChI Key: ACTIUHUUMQJHFO-UHFFFAOYSA-N
• Popularity: 163 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₀O₄
• Molecular Weight: 863.30 g/mol
• Exact Mass: 862.68391135 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 19.40

Synonyms

• Coenzyme Q10 semiquinone
• 27696-12-4
• 2,5-cyclohexadiene-1,4-dione, 2-(3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-, radical ion(1-), (all-E)-
• CoQ10;Ubiquinone-10
• NCGC00095322-03
• Spectrum_000370
• SpecPlus_000782
• Spectrum2_000726
• Spectrum3_001163
• Spectrum4_001689
• KBioGR_001958
• KBioSS_000850
• DivK1c_006878
• SPBio_000652
• CHEMBL3185462
• KBio1_001822
• KBio2_000850
• KBio2_003418
• KBio2_005986
• KBio3_002245
• DTXSID50859323
• 2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
• NCGC00159429-03
• FT-0603373

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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

• Hevea brasiliensis

Cross-Links

• PubChem: 1156
• LOTUS: LTS0037977
• wikiData: Q104909276