NP-MRD: Showing NP-Card for 2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate (NP0231073)

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Record Information

Version

2.0

Created at

2022-09-06 11:45:07 UTC

Updated at

2022-09-06 11:45:07 UTC

NP-MRD ID

NP0231073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate

Description

2-(Acetyloxy)-5-[5-(acetyloxy)-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-2-yl]phenyl acetate belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 2-(Acetyloxy)-5-[5-(acetyloxy)-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-2-yl]phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513172D          

 87 92  0  0  0  0            999 V2000
    0.0000   -2.4750    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
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    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
    0.7145    1.2375    0.0000 C   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
    0.7145    2.0625    0.0000 C   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
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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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    7.8592   -2.8875    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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 14 18  1  0  0  0  0
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 18 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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M  END

     RDKit          3D

151156  0  0  0  0  0  0  0  0999 V2000
  -12.7295   -2.3945    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6727   -3.2500    1.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3360   -2.9036    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1819   -4.6082    1.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6797   -6.5288    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2410   -2.0759    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241513172D          

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    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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
    4.2868    3.3000    0.0000 O   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
    5.0013    4.5375    0.0000 O   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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  2  0  0  0  0
 18 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 58 63  1  0  0  0  0
 49 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 47 68  1  0  0  0  0
 38 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 35 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
 73 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 78 83  1  0  0  0  0
 33 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
 85 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC(C)=O)=C2C(OC(C3=CC=C(OC(C)=O)C(OC(C)=O)=C3)=C(OC3OC(COC4OC(C)C(OC(C)=O)C(OC5OC(C)C(OC(C)=O)C(OC(C)=O)C5OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H64O31/c1-21-44(77-27(7)61)49(87-55-52(82-32(12)66)48(79-29(9)63)43(22(2)72-55)76-26(6)60)51(81-31(11)65)54(71-21)70-20-40-46(78-28(8)62)50(80-30(10)64)53(83-33(13)67)56(85-40)86-47-42(68)41-38(75-25(5)59)18-35(69-14)19-39(41)84-45(47)34-15-16-36(73-23(3)57)37(17-34)74-24(4)58/h15-19,21-22,40,43-44,46,48-56H,20H2,1-14H3

> <INCHI_KEY>
KLBVGAOPTFEZLB-UHFFFAOYSA-N

> <FORMULA>
C56H64O31

> <MOLECULAR_WEIGHT>
1233.097

> <EXACT_MASS>
1232.343155281

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
119.28438869257764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-5-yl acetate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
1.1646895726666635

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.633748494082402

> <JCHEM_POLAR_SURFACE_AREA>
380.21

> <JCHEM_REFRACTIVITY>
276.16350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.000  15.400   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   32                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16    3                                                       
CONECT   18   14   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   18                                                       
CONECT   32   13   33                                                       
CONECT   33   32   34   83                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   73                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   68                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48   68                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   63                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   58   49   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   47   38   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   35   74   78                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   73   79   83                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   78   33   84                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  184    0
END

View in JSmol

Synonyms

Value	Source
2-(Acetyloxy)-5-[5-(acetyloxy)-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-2-yl]phenyl acetic acid	Generator

Chemical Formula

C₅₆H₆₄O₃₁

Average Mass

1233.0970 Da

Monoisotopic Mass

1232.34316 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(OC(C)=O)=C2C(OC(C3=CC=C(OC(C)=O)C(OC(C)=O)=C3)=C(OC3OC(COC4OC(C)C(OC(C)=O)C(OC5OC(C)C(OC(C)=O)C(OC(C)=O)C5OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C2=O)=C1

InChI Identifier

InChI=1S/C56H64O31/c1-21-44(77-27(7)61)49(87-55-52(82-32(12)66)48(79-29(9)63)43(22(2)72-55)76-26(6)60)51(81-31(11)65)54(71-21)70-20-40-46(78-28(8)62)50(80-30(10)64)53(83-33(13)67)56(85-40)86-47-42(68)41-38(75-25(5)59)18-35(69-14)19-39(41)84-45(47)34-15-16-36(73-23(3)57)37(17-34)74-24(4)58/h15-19,21-22,40,43-44,46,48-56H,20H2,1-14H3

InChI Key

KLBVGAOPTFEZLB-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
7-methoxyflavonoid-skeleton
Flavone
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
Phenol ester
1-benzopyran
Anisole
Phenoxy compound
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	2.85	ALOGPS
logP	1.16	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	380.21 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	276.16 m³·mol⁻¹	ChemAxon
Polarizability	119.28 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate (NP0231073)

MOL for NP0231073 (2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

3D MOL for NP0231073 (2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

3D SDF for NP0231073 (2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

3D-SDF for NP0231073 (2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

PDB for NP0231073 (2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

3D PDB for NP0231073 (2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

SMILES for NP0231073 (2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

INCHI for NP0231073 (2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

Structure for NP0231073 (2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

3D Structure for NP0231073 (2-[3,4-bis(acetyloxy)phenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)