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Ligand

Namealoin
Molecular formulaC21H22O9
IUPAC name1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Molecular weight418.398
Hydrogen bond acceptor9
Hydrogen bond donor7
XlogP-0.1
SynonymsAloin A
CHEMBL497001
CHEBI:73222
Alloin
10-beta-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one
[ Show all ]
Inchi KeyAFHJQYHRLPMKHU-CGISPIQUSA-N
Inchi IDInChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1
PubChem CID9866696
ChEMBLCHEMBL497001
IUPHARN/A
BindingDB50269016
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
4158P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

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