Tìm theo
Daidzin
Các tên gọi khác (8 ) :
  • 4',7-Dihydroxyisoflavone
  • 7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • 7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one
  • 7-O-B-D-GLUCOPYRANOSIDE
  • Daidzein 7-glucoside
  • Daidzein 7-O-glucoside
  • Daidzein-7-glucoside
  • Daidzoside
enzyme inhibitors, alcohol deterrents
Thuốc Gốc
Small Molecule
CAS: 552-66-9
CTHH: C21H20O9
PTK: 416.3781
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H20O9
Phân tử khối
416.3781
Monoisotopic mass
416.110732238
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
InChI Key
InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N
IUPAC Name
3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Traditional IUPAC Name
3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
SMILES
[H][C@]1(CO)O[C@@]([H])(OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Độ hòa tan
6.61e-01 g/l
logP
0.46
logS
-2.8
pKa (strongest acidic)
8.96
pKa (Strongest Basic)
-3
PSA
145.91 Å2
Refractivity
101.85 m3·mol-1
Polarizability
41.41 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02115
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=107971
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505206
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C10216
ChemSpider
http://www.chemspider.com/Chemical-Structure.97088.html
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