NP-MRD: Showing NP-Card for (2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0264487)

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Record Information

Version

2.0

Created at

2022-09-08 08:02:06 UTC

Updated at

2022-09-08 08:02:06 UTC

NP-MRD ID

NP0264487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

Norwogonin 8-glucuronide belongs to the class of organic compounds known as flavonoid-8-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C8-position. Thus, norwogonin 8-glucuronide is considered to be a flavonoid. (2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is found in Scutellaria discolor and Scutellaria indica. Based on a literature review very few articles have been published on Norwogonin 8-glucuronide.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309082210022D          

 32 35  0  0  1  0            999 V2000
   -2.1434   -2.8875    0.0000 O   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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  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
    0.7145   -2.8875    0.0000 C   0  0  1  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
    1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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
    3.5724   -0.4125    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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   -2.8875    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
    2.8579   -1.6500    0.0000 O   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
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  2  0  0  0  0
 14 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  6  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.4325    0.3552    3.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.4819    2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -0.4557    2.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    1.5815    1.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2322    1.4964    0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    0.7252   -0.7902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2373   -0.6033   -0.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -1.4285   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -2.3284   -2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.4910   -2.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -3.1413   -2.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107   -3.0466   -2.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -3.8349   -3.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -2.1502   -1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -2.0553   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -2.7794   -2.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -1.1584   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -0.3758    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    0.6005    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    0.8001    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    1.7542    2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    2.5034    2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    2.3129    2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    1.3657    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787   -0.5225   -0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -1.3441   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    0.8078   -1.1530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2964    2.1529   -1.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    0.5247    0.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7748   -0.7609    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    1.5664    1.0723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9487    2.8189    0.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915   -1.4623    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    2.5344    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    0.9693   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -2.0616   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -3.8529   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -4.4850   -4.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -1.0517   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091    0.2352    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    1.8704    2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    3.2363    3.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823    2.9069    3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.2818    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    0.2158   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    2.5805   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553    0.6814   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -1.0374    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    1.3309    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    2.7367    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 29 27  1  0
 27 28  1  0
 27  6  1  0
  6  7  1  0
  7  8  1  0
  8 26  2  0
 26 25  1  0
 25 18  1  0
 18 17  2  0
 17 15  1  0
 15 16  2  0
 15 14  1  0
 14 12  2  0
 12 13  1  0
 12 11  1  0
 11  9  2  0
  9 10  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  6  5  1  0
  5  4  1  0
  4 31  1  0
 31 32  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 31 29  1  0
  9  8  1  0
 24 19  1  0
 14 26  1  0
 30 48  1  0
 29 47  1  6
 27 45  1  6
 28 46  1  0
  6 35  1  6
 17 39  1  0
 13 38  1  0
 11 37  1  0
 10 36  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
  4 34  1  1
 31 49  1  1
 32 50  1  0
  3 33  1  0
M  END

  Mrv1652309082210022D          

 32 35  0  0  1  0            999 V2000
   -2.1434   -2.8875    0.0000 O   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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  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
    0.7145   -2.8875    0.0000 C   0  0  1  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
    1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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
    3.5724   -0.4125    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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   -2.8875    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
    2.8579   -1.6500    0.0000 O   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
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  2  0  0  0  0
 14 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0264487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=C3OC(=CC(=O)C3=C(O)C=C2O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O11/c22-9-6-11(24)17(31-21-16(27)14(25)15(26)19(32-21)20(28)29)18-13(9)10(23)7-12(30-18)8-4-2-1-3-5-8/h1-7,14-16,19,21-22,24-27H,(H,28,29)/t14-,15-,16+,19-,21+/m0/s1

> <INCHI_KEY>
YFWMSXQNCPRTKO-ZUGPOPFOSA-N

> <FORMULA>
C21H18O11

> <MOLECULAR_WEIGHT>
446.364

> <EXACT_MASS>
446.0849114

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.52418023083718

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[(5,7-dihydroxy-4-oxo-2-phenyl-4H-chromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
0.7588955783333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.963666630926607

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5720758771812564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868292024130502

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
104.92570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   26                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   18   26                                                       
CONECT   26   25    8   14                                                  
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    4   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₁₁

Average Mass

446.3640 Da

Monoisotopic Mass

446.08491 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=C3OC(=CC(=O)C3=C(O)C=C2O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C21H18O11/c22-9-6-11(24)17(31-21-16(27)14(25)15(26)19(32-21)20(28)29)18-13(9)10(23)7-12(30-18)8-4-2-1-3-5-8/h1-7,14-16,19,21-22,24-27H,(H,28,29)/t14-,15-,16+,19-,21+/m0/s1

InChI Key

YFWMSXQNCPRTKO-ZUGPOPFOSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Scutellaria discolor	LOTUS Database	35616633
Scutellaria indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-8-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-8-O-glucuronides

Alternative Parents

Substituents

Flavonoid-8-o-glucuronide
Flavonoid-8-o-glycoside
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Beta-hydroxy acid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Hydroxy acid
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00004128

Chemspider ID

23551457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14180785

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0264487)

MOL for NP0264487 ((2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for NP0264487 ((2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for NP0264487 ((2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0264487 ((2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for NP0264487 ((2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for NP0264487 ((2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for NP0264487 ((2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for NP0264487 ((2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for NP0264487 ((2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for NP0264487 ((2s,3s,4s,5r,6s)-6-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)