NP-MRD: Showing NP-Card for 1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate (NP0258641)

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Record Information

Version

2.0

Created at

2022-09-08 00:11:52 UTC

Updated at

2022-09-08 00:11:52 UTC

NP-MRD ID

NP0258641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate

Description

1,5-Bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate is found in Citrus medica. Based on a literature review very few articles have been published on 1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082202112D          

 83 90  0  0  0  0            999 V2000
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   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
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -0.0000    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
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8 10  1  0  0  0  0
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  6 22  1  0  0  0  0
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M  END

     RDKit          3D

141148  0  0  0  0  0  0  0  0999 V2000
    7.9101    4.7469   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2257    3.5534    0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8115    2.3037    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1864    2.2354   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7950    1.0168   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2059    0.8381   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0370    1.8805   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3867    1.7088   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1133    2.6820   -1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770    0.4348   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2148    0.1675   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1204    1.1309   -1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5827   -1.1730   -1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9086   -1.4491   -1.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0657   -0.6138   -2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6068   -0.1113   -3.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.0797   -1.8036   -2.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.1755   -1.8875   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082202112D          

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   -6.4302    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 58 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 63 66  2  0  0  0  0
 55 66  1  0  0  0  0
 66 67  1  0  0  0  0
 51 67  1  0  0  0  0
 50 68  1  0  0  0  0
 68 69  2  0  0  0  0
 47 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 45 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 43 76  1  0  0  0  0
 76 77  1  0  0  0  0
 29 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 27 82  1  0  0  0  0
 82 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1OC1OC(COC(=O)CC(C)(O)CC(=O)OCC2OC(OC3=CC=C(C=C3OC)C3=CC(=O)C4=C(O)C(OC)=C(O)C(OC)=C4O3)C(O)C(O)C2O)C(O)C(O)C1O)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C54H58O29/c1-54(69,16-32(57)76-18-30-36(59)40(63)42(65)52(82-30)80-24-10-8-20(12-28(24)70-2)26-14-22(55)34-38(61)48(72-4)44(67)50(74-6)46(34)78-26)17-33(58)77-19-31-37(60)41(64)43(66)53(83-31)81-25-11-9-21(13-29(25)71-3)27-15-23(56)35-39(62)49(73-5)45(68)51(75-7)47(35)79-27/h8-15,30-31,36-37,40-43,52-53,59-69H,16-19H2,1-7H3

> <INCHI_KEY>
KQMPWSFGIXCJBS-UHFFFAOYSA-N

> <FORMULA>
C54H58O29

> <MOLECULAR_WEIGHT>
1171.029

> <EXACT_MASS>
1170.306375848

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
112.02959420188475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate

> <JCHEM_LOGP>
0.5119154950000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.922551913159094

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.322962123121055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789669115619335

> <JCHEM_POLAR_SURFACE_AREA>
420.03000000000014

> <JCHEM_REFRACTIVITY>
276.0490999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate

> <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  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  14.630   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  21.560   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -12.003  22.330   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  23.870   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.669  24.640   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.002  24.640   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.002  26.180   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.668  26.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  23.870   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335  24.640   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668  22.330   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335  21.560   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.335  20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  21.560   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.002  20.020   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.669  16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336  14.630   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.669   7.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -12.003   5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.876   3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.796   3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -14.670  10.010   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0     -14.670  13.090   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -12.003  14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   21                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   10   22                                                  
CONECT   22   21    6                                                       
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   82                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   78                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   76                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   72                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   69                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   68                                                  
CONECT   51   50   52   67                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   66                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   58   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   66                                                  
CONECT   64   63   65                                                       
CONECT   65   64                                                            
CONECT   66   63   55   67                                                  
CONECT   67   66   51                                                       
CONECT   68   50   69                                                       
CONECT   69   68   47   70                                                  
CONECT   70   69   71                                                       
CONECT   71   70                                                            
CONECT   72   45   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   43   77                                                  
CONECT   77   76                                                            
CONECT   78   29   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   27   83                                                  
CONECT   83   82                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  180    0
END

View in JSmol

Synonyms

Value	Source
1,5-Bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioic acid	Generator

Chemical Formula

C₅₄H₅₈O₂₉

Average Mass

1171.0290 Da

Monoisotopic Mass

1170.30638 Da

IUPAC Name

1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate

Traditional Name

1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1OC1OC(COC(=O)CC(C)(O)CC(=O)OCC2OC(OC3=CC=C(C=C3OC)C3=CC(=O)C4=C(O)C(OC)=C(O)C(OC)=C4O3)C(O)C(O)C2O)C(O)C(O)C1O)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1

InChI Identifier

InChI=1S/C54H58O29/c1-54(69,16-32(57)76-18-30-36(59)40(63)42(65)52(82-30)80-24-10-8-20(12-28(24)70-2)26-14-22(55)34-38(61)48(72-4)44(67)50(74-6)46(34)78-26)17-33(58)77-19-31-37(60)41(64)43(66)53(83-31)81-25-11-9-21(13-29(25)71-3)27-15-23(56)35-39(62)49(73-5)45(68)51(75-7)47(35)79-27/h8-15,30-31,36-37,40-43,52-53,59-69H,16-19H2,1-7H3

InChI Key

KQMPWSFGIXCJBS-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, 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
Citrus medica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-4p-o-glycoside
Flavonoid o-glycoside
3p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Saccharolipid
Flavone
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Fatty acid ester
Alkyl aryl ether
Pyranone
Oxane
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Ether
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
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	0.51	ChemAxon
pKa (Strongest Acidic)	6.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	420.03 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	276.05 m³·mol⁻¹	ChemAxon
Polarizability	112.03 Å³	ChemAxon
Number of Rings	8	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

162950443

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate (NP0258641)

MOL for NP0258641 (1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate)

3D MOL for NP0258641 (1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate)

3D SDF for NP0258641 (1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate)

3D-SDF for NP0258641 (1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate)

PDB for NP0258641 (1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate)

3D PDB for NP0258641 (1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate)

SMILES for NP0258641 (1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate)

INCHI for NP0258641 (1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate)

Structure for NP0258641 (1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate)

3D Structure for NP0258641 (1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioate)