Details of the Drug

General Information of Drug (ID: DMFCMPS)

Drug Name
Daidzin
Synonyms
AC1N4RYA; MLS000563445; SCHEMBL3423674; CHEMBL115316; KYQZWONCHDNPDP-UHFFFAOYSA-N; HMS3604G15; HMS3348J07; HMS2194K16; AKOS024284500; AC-6036; MCULE-3802707688; SMR000232339; ST077114; SR-01000721602; SR-01000721602-3; I06-0227; 3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one; 4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-; 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 416.4
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C21H20O9
IUPAC Name
3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Canonical SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey
KYQZWONCHDNPDP-QNDFHXLGSA-N
Cross-matching ID
PubChem CID
107971
ChEBI ID
CHEBI:42202
CAS Number
552-66-9
DrugBank ID
DB02115
TTD ID
D01WGJ
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mitochondrial aldehyde dehydrogenase (ALDH2) TTFLN4T ALDH2_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Progesterone receptor (PGR) OT0FZ3QE PRGR_HUMAN Gene/Protein Processing [2]
Protein c-Fos (FOS) OTJBUVWS FOS_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 Intestinal bacteria activate estrogenic effect of main constituents puerarin and daidzin of Pueraria thunbergiana. Biol Pharm Bull. 2006 Dec;29(12):2432-5. doi: 10.1248/bpb.29.2432.