NP-MRD: Showing NP-Card for 6''-Acetyldaidzin (NP0045983)

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Record Information

Version

2.0

Created at

2022-03-17 19:46:27 UTC

Updated at

2022-03-17 19:46:27 UTC

NP-MRD ID

NP0045983

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6''-Acetyldaidzin

Description

6''-O-Acetyldaidzin, also known as daidzein 6''-O-acetate, belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 6''-O-Acetyldaidzin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 6''-O-Acetyldaidzin is found, on average, in the highest concentration within a few different foods, such as soy beans, soy yogurts, and other soy products and in a lower concentration in miso, soy milks, and tofus. 6''-O-Acetyldaidzin has also been detected, but not quantified in, pulses and soy sauces. 6''-Acetyldaidzin is found in Hibiscus syriacus. This could make 6''-O-acetyldaidzin a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI

6&quot;-O-Acetyldaidzin
  Mrv1572001071617312D          

 33 36  0  0  1  0            999 V2000
   -1.4289    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    4.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    4.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20  1  1  0  0  0  0
M  END

6&quot;-O-Acetyldaidzin
  Mrv1572001071617312D          

 33 36  0  0  1  0            999 V2000
   -1.4289    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    4.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    4.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20  1  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3

> <INCHI_KEY>
ZMOZJTDOTOZVRT-UHFFFAOYSA-N

> <FORMULA>
C23H22O10

> <MOLECULAR_WEIGHT>
458.419

> <EXACT_MASS>
458.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.379888668992365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.9034950283333332

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201933458355258

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962958691399564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102814885808

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
110.99789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6&quot;-O-Acetyldaidzin                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  O   UNK     0      -2.667   2.473   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334   1.703   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   2.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   1.703   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   0.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.607   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   0.163   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.607   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -2.147   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001   0.163   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   1.703   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   2.473   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -0.607   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -2.147   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.917   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -2.147   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -2.917   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -0.607   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   0.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.084   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001   4.854   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001   6.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   7.164   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.669   6.394   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.002   7.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336   6.394   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002   8.704   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667   7.164   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   8.704   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334   6.394   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.000   7.164   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334   4.854   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.000   4.084   0.000  0.00  0.00           O+0
CONECT    1    2   20                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    4                                                       
CONECT   13   10   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   21   32    1                                                  
CONECT   21   22   20                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   20                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
6"-O-acetyldaidzin	HMDB
6-O-Acetyldaidzin	HMDB
Daidzein 6''-O-acetate	HMDB
(3,4,5-Trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₁₀

Average Mass

458.4190 Da

Monoisotopic Mass

458.12130 Da

IUPAC Name

(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate

Traditional Name

(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl acetate

CAS Registry Number

71385-83-6

SMILES

CC(=O)OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3

InChI Key

ZMOZJTDOTOZVRT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glycine max	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Hibiscus syriacus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavone
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.43	ALOGPS
logP	0.9	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	111 m³·mol⁻¹	ChemAxon
Polarizability	45.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0030689

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002609

KNApSAcK ID

C00010078

Chemspider ID

26463584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53398699

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6''-Acetyldaidzin (NP0045983)

MOL for NP0045983 (6''-Acetyldaidzin)

3D MOL for NP0045983 (6''-Acetyldaidzin)

3D SDF for NP0045983 (6''-Acetyldaidzin)

3D-SDF for NP0045983 (6''-Acetyldaidzin)

PDB for NP0045983 (6''-Acetyldaidzin)

3D PDB for NP0045983 (6''-Acetyldaidzin)

SMILES for NP0045983 (6''-Acetyldaidzin)

INCHI for NP0045983 (6''-Acetyldaidzin)

Structure for NP0045983 (6''-Acetyldaidzin)

3D Structure for NP0045983 (6''-Acetyldaidzin)