NP-MRD: Showing NP-Card for Daidzein diglucuronide (NP0334485)

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Record Information

Version

2.0

Created at

2024-09-09 23:52:57 UTC

Updated at

2024-09-09 23:52:57 UTC

NP-MRD ID

NP0334485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daidzein diglucuronide

Description

NULL

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310081921122D          

 53 57  0  0  1  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  1  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 15  2  0  0  0  0
 16 29  1  6  0  0  0
 17 30  1  6  0  0  0
 18 31  1  1  0  0  0
 19 32  1  1  0  0  0
 20 33  1  1  0  0  0
 21 34  1  1  0  0  0
 35 24  2  0  0  0  0
 36 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38 25  1  0  0  0  0
 39  8  1  0  0  0  0
 39 14  1  0  0  0  0
 40 10  1  0  0  0  0
 26 40  1  6  0  0  0
 41 11  1  0  0  0  0
 27 41  1  6  0  0  0
 42 22  1  0  0  0  0
 42 26  1  0  0  0  0
 43 23  1  0  0  0  0
 43 27  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  1  0  0  0
 18 46  1  6  0  0  0
 19 47  1  6  0  0  0
 20 48  1  6  0  0  0
 21 49  1  6  0  0  0
 22 50  1  1  0  0  0
 23 51  1  1  0  0  0
 26 52  1  1  0  0  0
 27 53  1  1  0  0  0
M  END


  Mrv1652310081921122D          

 53 57  0  0  1  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  1  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 15  2  0  0  0  0
 16 29  1  6  0  0  0
 17 30  1  6  0  0  0
 18 31  1  1  0  0  0
 19 32  1  1  0  0  0
 20 33  1  1  0  0  0
 21 34  1  1  0  0  0
 35 24  2  0  0  0  0
 36 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38 25  1  0  0  0  0
 39  8  1  0  0  0  0
 39 14  1  0  0  0  0
 40 10  1  0  0  0  0
 26 40  1  6  0  0  0
 41 11  1  0  0  0  0
 27 41  1  6  0  0  0
 42 22  1  0  0  0  0
 42 26  1  0  0  0  0
 43 23  1  0  0  0  0
 43 27  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  1  0  0  0
 18 46  1  6  0  0  0
 19 47  1  6  0  0  0
 20 48  1  6  0  0  0
 21 49  1  6  0  0  0
 22 50  1  1  0  0  0
 23 51  1  1  0  0  0
 26 52  1  1  0  0  0
 27 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O16/c28-15-12-6-5-11(41-27-21(34)17(30)19(32)23(43-27)25(37)38)7-14(12)39-8-13(15)9-1-3-10(4-2-9)40-26-20(33)16(29)18(31)22(42-26)24(35)36/h1-8,16-23,26-27,29-34H,(H,35,36)(H,37,38)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1

> <INCHI_KEY>
NSJKNMPSMHSBQD-MWBUVXCNSA-N

> <FORMULA>
C27H26O16

> <MOLECULAR_WEIGHT>
606.489

> <EXACT_MASS>
606.122084757

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.22909768836033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(7-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-1.1651493993333324

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3602276574327066

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7046461774246766

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986496737405

> <JCHEM_POLAR_SURFACE_AREA>
259.19999999999993

> <JCHEM_REFRACTIVITY>
133.72559999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(7-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      13.337  12.320   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      10.669  12.320   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      13.337   7.700   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      12.003  10.010   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      10.669   7.700   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7   11   14                                                       
CONECT    8   13   39                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   40                                                  
CONECT   11    5    7   41                                                  
CONECT   12    6   14   15                                                  
CONECT   13    8    9   15                                                  
CONECT   14    7   12   39                                                  
CONECT   15   12   13   28                                                  
CONECT   16   18   20   29   44                                             
CONECT   17   19   21   30   45                                             
CONECT   18   16   22   31   46                                             
CONECT   19   17   23   32   47                                             
CONECT   20   16   26   33   48                                             
CONECT   21   17   27   34   49                                             
CONECT   22   18   24   42   50                                             
CONECT   23   19   25   43   51                                             
CONECT   24   22   35   36                                                  
CONECT   25   23   37   38                                                  
CONECT   26   20   40   42   52                                             
CONECT   27   21   41   43   53                                             
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   24                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   25                                                            
CONECT   39    8   14                                                       
CONECT   40   10   26                                                       
CONECT   41   11   27                                                       
CONECT   42   22   26                                                       
CONECT   43   23   27                                                       
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-[4-(7-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₇H₂₆O₁₆

Average Mass

606.4890 Da

Monoisotopic Mass

606.12208 Da

IUPAC Name

(2S,3S,4S,5R,6S)-6-[4-(7-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[4-(7-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C27H26O16/c28-15-12-6-5-11(41-27-21(34)17(30)19(32)23(43-27)25(37)38)7-14(12)39-8-13(15)9-1-3-10(4-2-9)40-26-20(33)16(29)18(31)22(42-26)24(35)36/h1-8,16-23,26-27,29-34H,(H,35,36)(H,37,38)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1

InChI Key

NSJKNMPSMHSBQD-MWBUVXCNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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-4p-o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Pyranone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Hydroxy acid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen 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	0.21	ALOGPS
logP	-1.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.73 m³·mol⁻¹	ChemAxon
Polarizability	57.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0240496

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB093687

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101098147

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Daidzein diglucuronide (NP0334485)

MOL for NP0334485 (Daidzein diglucuronide)

3D MOL for NP0334485 (Daidzein diglucuronide)

3D SDF for NP0334485 (Daidzein diglucuronide)

3D-SDF for NP0334485 (Daidzein diglucuronide)

PDB for NP0334485 (Daidzein diglucuronide)

3D PDB for NP0334485 (Daidzein diglucuronide)

SMILES for NP0334485 (Daidzein diglucuronide)

INCHI for NP0334485 (Daidzein diglucuronide)

Structure for NP0334485 (Daidzein diglucuronide)

3D Structure for NP0334485 (Daidzein diglucuronide)