Np mrd loader

Showing NP-Card for Isorhamnetin 3,7-diglucoside (NP0048751)

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Record Information
Version2.0
Created at2022-03-17 21:01:36 UTC
Updated at2022-03-17 21:01:36 UTC
NP-MRD IDNP0048751
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsorhamnetin 3,7-diglucoside
Description Isorhamnetin 3,7-diglucoside is found in Brassica juncea, Brassica rapa, Sedum acre and Sedum sarmentosum.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048751 (Isorhamnetin 3,7-diglucoside)


  Mrv0541 02241214322D          

 45 49  0  0  0  0            999 V2000
    4.2867   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2866    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
Download

3D MOL for NP0048751 (Isorhamnetin 3,7-diglucoside)

Download
3D SDF for NP0048751 (Isorhamnetin 3,7-diglucoside)

  Mrv0541 02241214322D          

 45 49  0  0  0  0            999 V2000
    4.2867   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0007   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
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  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
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 19 20  2  0  0  0  0
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 36 42  1  0  0  0  0
 38 39  1  0  0  0  0
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 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3

> <INCHI_KEY>
ZYYJHXKSQKLEBL-UHFFFAOYSA-N

> <FORMULA>
C28H32O17

> <MOLECULAR_WEIGHT>
640.5435

> <EXACT_MASS>
640.163949598

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
60.84215050914276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-2.267009333333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.097333763915781

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.223398412560115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953457595923

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
145.90220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0048751 (Isorhamnetin 3,7-diglucoside)
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PDB for NP0048751 (Isorhamnetin 3,7-diglucoside)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.002  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.670  -6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.670  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.670  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.337  -4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.668   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.668   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.000  -1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.001   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.333   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.333  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.001   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.670   3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.668   6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.668   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.000   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.000   3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.670   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.668  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.000  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.668   0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335  -2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.667  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.667   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.002   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335   0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.335   2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.002  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.337  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   15                                                  
CONECT   12   11   13   22                                                  
CONECT   13    5   12   14                                                  
CONECT   14   13   20                                                       
CONECT   15   11   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   14   15   19                                                  
CONECT   21   16                                                            
CONECT   22   12   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   23   28                                                       
CONECT   30   31                                                            
CONECT   31   24   30   32                                                  
CONECT   32   28   31   33                                                  
CONECT   33   32                                                            
CONECT   34   18   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   36   40   43                                                  
CONECT   43   42                                                            
CONECT   44   39   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

Download
3D PDB for NP0048751 (Isorhamnetin 3,7-diglucoside)
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SMILES for NP0048751 (Isorhamnetin 3,7-diglucoside)
COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1
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INCHI for NP0048751 (Isorhamnetin 3,7-diglucoside)
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC28H32O17
Average Mass640.5435 Da
Monoisotopic Mass640.16395 Da
IUPAC Name5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one
Traditional Name5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one
CAS Registry Number6758-51-6
SMILES
COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1
InChI Identifier
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3
InChI KeyZYYJHXKSQKLEBL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica junceaLOTUS Database
Brassica rapaLOTUS Database
Petroselinum crispumFooDB
Raphanus sativusFooDB
Sedum acreLOTUS Database
Sedum sarmentosumLOTUS Database
Taraxacum officinaleFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • Flavonoid-7-o-glycoside
    • 

  • 3p-methoxyflavonoid-skeleton
    • 

  • Hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Phenolic glycoside
    • 

  • Hexose monosaccharide
    • 

  • Chromone
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • 1-benzopyran
    • 

  • Methoxyphenol
    • 

  • Benzopyran
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Ether
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.63ALOGPS
logP-2.3ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)8.22ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area274.75 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity145.9 m³·mol⁻¹ChemAxon
Polarizability60.84 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016409  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6239259  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available