Daidzin

C21H20O9 — CID 107971

IUPAC3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESC1=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
InChIInChI=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
InChIKeyKYQZWONCHDNPDP-QNDFHXLGSA-N
MW416.40 g/mol
LogP0.70
Rot. Bonds4

About Daidzin

Daidzin (PubChem CID 107971) has the molecular formula C21H20O9 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound NameDaidzin
PubChem CID107971
Molecular FormulaC21H20O9
Molecular Weight416.40 g/mol
Exact Mass416.11
IUPAC Name3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESC1=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
InChIInChI=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
InChIKeyKYQZWONCHDNPDP-QNDFHXLGSA-N
XLogP0.70
TPSA146.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity644

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze Daidzin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Genistein
CID 5280961
Taxifolin
CID 439533
Isoquercetin
CID 5280804
Rutin
CID 5280805
Octabenzone
CID 15797
Apigenin
CID 5280443
Diosmetin
CID 5281612
Silibinin
CID 31553
Epigallocatechin Gallate
CID 65064
Hesperetin
CID 72281
(+)-Dihydromyricetin
CID 161557
Naringenin
CID 439246

Frequently Asked Questions

What is the IUPAC name of Daidzin?
The IUPAC name of Daidzin (CID 107971) is 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for Daidzin?
The canonical SMILES for Daidzin is 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.
What is the InChIKey of Daidzin?
The InChIKey is KYQZWONCHDNPDP-QNDFHXLGSA-N. The full InChI is 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.
What are the key properties of Daidzin?
Daidzin has a molecular weight of 416.40 g/mol, XLogP of 0.70, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Daidzin is sourced from PubChem (CID 107971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).