General Information of the Compound
| Compound ID |
CP0048232
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| Compound Name |
A-61589
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| Synonyms |
2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone
2-(12-Hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-p-benzoquinone
2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone
2XRX3BD53M
80809-81-0
A 61589
A-61589
AA-861
AA861
CHEBI:2340
DOCEBENONE
Docebenona
Docebenona [INN-Spanish]
Docebenone [USAN:INN]
Docebenonum
Docebenonum [INN-Latin]
MLS000028467
NCGC00015053-05
SMR000058412
UNII-2XRX3BD53M
aa-861
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| Structure |
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| Formula |
C21H26O3
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| Molecular Weight |
326.436
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| Canonical SMILES |
CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
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| InChI |
InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3
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| InChIKey |
WDEABJKSGGRCQA-UHFFFAOYSA-N
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| CAS |
80809-81-0
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06109, Geminin
Protein ID: PT01552, Nuclear receptor subfamily 1 group I member 2
Protein ID: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
Clinical Information about the Compound