NP-MRD: Showing NP-Card for [(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate (NP0327639)

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Record Information

Version

2.0

Created at

2022-09-12 10:24:41 UTC

Updated at

2022-09-12 10:24:41 UTC

NP-MRD ID

NP0327639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate

Description

Isoorientin peracetate belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. [(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate is found in Gentiana arisanensis. Based on a literature review very few articles have been published on isoorientin peracetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212242D          

 56 59  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   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
    0.0000   -1.6500    0.0000 C   0  0  1  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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 O   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
    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 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
    4.2868   -0.0000    0.0000 C   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
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    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   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
    5.0013    2.0625    0.0000 O   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
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    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
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 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  2  0  0  0  0
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 24 26  2  0  0  0  0
 22 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
 29 31  2  0  0  0  0
 27 32  2  0  0  0  0
 19 32  1  0  0  0  0
 18 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
  9 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
 39 41  2  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
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 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END

     RDKit          3D

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 52  6  1  0
 37  9  1  0
 32 19  1  0
 36 16  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  1
  8 63  1  1
 42 81  1  6
 45 82  1  0
 45 83  1  0
 45 84  1  0
 47 85  1  1
 50 86  1  0
 50 87  1  0
 50 88  1  0
 52 89  1  6
 55 90  1  0
 55 91  1  0
 55 92  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 15 67  1  0
 33 77  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 20 68  1  0
 21 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
M  END


  Mrv1652309122212242D          

 56 59  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   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
    0.0000   -1.6500    0.0000 C   0  0  1  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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 O   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
    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 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
    4.2868   -0.0000    0.0000 C   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
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   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
    5.0013    2.0625    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -2.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  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  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 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
 29 31  2  0  0  0  0
 27 32  2  0  0  0  0
 19 32  1  0  0  0  0
 18 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
  9 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
 39 41  2  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 47 52  1  0  0  0  0
  6 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0327639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)C1=C(OC(C)=O)C=C2OC(=CC(=O)C2=C1OC(C)=O)C1=CC=C(OC(C)=O)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H36O19/c1-15(38)47-14-30-33(51-19(5)42)36(53-21(7)44)37(54-22(8)45)35(56-30)32-29(50-18(4)41)13-28-31(34(32)52-20(6)43)24(46)12-26(55-28)23-9-10-25(48-16(2)39)27(11-23)49-17(3)40/h9-13,30,33,35-37H,14H2,1-8H3/t30-,33-,35+,36+,37+/m1/s1

> <INCHI_KEY>
KGVULDLYXYKBOH-HCWXOOEKSA-N

> <FORMULA>
C37H36O19

> <MOLECULAR_WEIGHT>
784.676

> <EXACT_MASS>
784.185078939

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
77.31829809819308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromen-6-yl]oxan-2-yl]methyl acetate

> <JCHEM_LOGP>
0.4036097323333322

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.884049023484508

> <JCHEM_PKA_STRONGEST_BASIC>
-4.219761861834059

> <JCHEM_POLAR_SURFACE_AREA>
245.92999999999995

> <JCHEM_REFRACTIVITY>
181.2251

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.533  -5.551   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   56  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                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   52                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   42                                                  
CONECT    9    8   10   37                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   19                                                       
CONECT   33   18   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   16   37                                                  
CONECT   37   36    9   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    8   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47    6   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Value	Source
Isoorientin peracetic acid	Generator

Chemical Formula

C₃₇H₃₆O₁₉

Average Mass

784.6760 Da

Monoisotopic Mass

784.18508 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)C1=C(OC(C)=O)C=C2OC(=CC(=O)C2=C1OC(C)=O)C1=CC=C(OC(C)=O)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C37H36O19/c1-15(38)47-14-30-33(51-19(5)42)36(53-21(7)44)37(54-22(8)45)35(56-30)32-29(50-18(4)41)13-28-31(34(32)52-20(6)43)24(46)12-26(55-28)23-9-10-25(48-16(2)39)27(11-23)49-17(3)40/h9-13,30,33,35-37H,14H2,1-8H3/t30-,33-,35+,36+,37+/m1/s1

InChI Key

KGVULDLYXYKBOH-HCWXOOEKSA-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
Gentiana arisanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-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 C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
Flavone
Phenolic glycoside
C-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
Phenol ester
1-benzopyran
Phenoxy compound
Pyranone
Monocyclic benzene moiety
Monosaccharide
Pyran
Benzenoid
Oxane
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

23339322

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14462822

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate (NP0327639)

MOL for NP0327639 ([(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate)

3D MOL for NP0327639 ([(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate)

3D SDF for NP0327639 ([(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate)

3D-SDF for NP0327639 ([(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate)

PDB for NP0327639 ([(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate)

3D PDB for NP0327639 ([(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate)

SMILES for NP0327639 ([(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate)

INCHI for NP0327639 ([(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate)

Structure for NP0327639 ([(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate)

3D Structure for NP0327639 ([(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-6-yl]oxan-2-yl]methyl acetate)