NP-MRD: Showing NP-Card for 3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate (NP0290456)

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Record Information

Version

2.0

Created at

2022-09-09 21:08:48 UTC

Updated at

2022-09-09 21:08:48 UTC

NP-MRD ID

NP0290456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate

Description

3-(Acetyloxy)-2-methoxy-5-[(2R,3S)-3,5,7-tris(acetyloxy)-8-[(2R,3S,4S)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate is found in Stryphnodendron adstringens. Based on a literature review very few articles have been published on 3-(acetyloxy)-2-methoxy-5-[(2R,3S)-3,5,7-tris(acetyloxy)-8-[(2R,3S,4S)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223092D          

 76 81  0  0  1  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7673   -1.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0526   -1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -2.1434    3.7125    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
   -2.1434   -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
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   -3.5724   -1.2375    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  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  2  0  0  0  0
 13 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  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
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 28 41  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 54 59  2  0  0  0  0
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 43 60  1  0  0  0  0
 27 60  1  0  0  0  0
 60 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
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 14 65  1  0  0  0  0
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 10 71  1  0  0  0  0
 71 72  2  0  0  0  0
  3 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
M  END

     RDKit          3D

126131  0  0  0  0  0  0  0  0999 V2000
   -2.9254   -4.7680   -3.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -4.2158   -3.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -3.0371   -2.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -3.0767   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -4.3130   -0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6812   -4.0306   -1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749   -1.9180   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1169    3.2752    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3299    5.0820    1.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4963    5.5954    2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    3.9871    3.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    4.8812    1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    4.1873    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    4.6278    2.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    4.3434    3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    4.7955    4.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6358    0.1126    0.7471 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6545   -1.2553    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.6120    2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -2.9153    2.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -3.2776    3.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2013    0.5927    5.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.1062    3.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    2.7919   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    1.3205   -0.3124 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


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> <DATABASE_ID>
NP0290456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC(C)=O)C=C(C=C1OC(C)=O)[C@H]1OC2=C(C[C@@H]1OC(C)=O)C(OC(C)=O)=CC(OC(C)=O)=C2[C@H]1[C@H](OC(C)=O)[C@H](OC2=CC(OC(C)=O)=CC(OC(C)=O)=C12)C1=CC(OC(C)=O)=C(OC)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C52H50O24/c1-21(53)65-33-17-36(67-23(3)55)44-37(18-33)75-48(32-15-41(71-27(7)59)51(64-12)42(16-32)72-28(8)60)52(74-30(10)62)46(44)45-38(68-24(4)56)20-35(66-22(2)54)34-19-43(73-29(9)61)47(76-49(34)45)31-13-39(69-25(5)57)50(63-11)40(14-31)70-26(6)58/h13-18,20,43,46-48,52H,19H2,1-12H3/t43-,46-,47+,48+,52-/m0/s1

> <INCHI_KEY>
OPFQSZOOQQSBSY-LPYGWVKFSA-N

> <FORMULA>
C52H50O24

> <MOLECULAR_WEIGHT>
1058.948

> <EXACT_MASS>
1058.26920249

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
104.7511951577186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-2-methoxy-5-[(2R,3S)-3,5,7-tris(acetyloxy)-8-[(2R,3S,4S)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetate

> <JCHEM_LOGP>
2.9692636709999984

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.351292115405287

> <JCHEM_POLAR_SURFACE_AREA>
299.91999999999996

> <JCHEM_REFRACTIVITY>
250.94939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-2-methoxy-5-[(2R,3S)-3,5,7-tris(acetyloxy)-8-[(2R,3S,4S)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.704   1.371   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.037   2.141   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.037   3.681   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.371   1.371   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.370  -2.141   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.166  -3.711   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.704  -4.451   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.499  -2.941   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.965  -2.479   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.498  -0.631   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   72                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   71                                                  
CONECT   11   10   12   66                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15   65                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   13   27                                                  
CONECT   27   26   28   60                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   28   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   60                                                  
CONECT   44   43   45   59                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   54   44                                                       
CONECT   60   43   27   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   14   66                                                       
CONECT   66   65   11   67                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   10   72                                                       
CONECT   72   71    3   73                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-2-methoxy-5-[(2R,3S)-3,5,7-tris(acetyloxy)-8-[(2R,3S,4S)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetic acid	Generator

Chemical Formula

C₅₂H₅₀O₂₄

Average Mass

1058.9480 Da

Monoisotopic Mass

1058.26920 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC(C)=O)C=C(C=C1OC(C)=O)[C@H]1OC2=C(C[C@@H]1OC(C)=O)C(OC(C)=O)=CC(OC(C)=O)=C2[C@H]1[C@H](OC(C)=O)[C@H](OC2=CC(OC(C)=O)=CC(OC(C)=O)=C12)C1=CC(OC(C)=O)=C(OC)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C52H50O24/c1-21(53)65-33-17-36(67-23(3)55)44-37(18-33)75-48(32-15-41(71-27(7)59)51(64-12)42(16-32)72-28(8)60)52(74-30(10)62)46(44)45-38(68-24(4)56)20-35(66-22(2)54)34-19-43(73-29(9)61)47(76-49(34)45)31-13-39(69-25(5)57)50(63-11)40(14-31)70-26(6)58/h13-18,20,43,46-48,52H,19H2,1-12H3/t43-,46-,47+,48+,52-/m0/s1

InChI Key

OPFQSZOOQQSBSY-LPYGWVKFSA-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
Stryphnodendron adstringens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Epigallocatechin
Catechin
4p-methoxyflavonoid-skeleton
Flavan-3-ol
Flavan
1-benzopyran
Phenol ester
Chromane
Benzopyran
Methoxybenzene
Phenol ether
Phenoxy compound
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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

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

162902693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate (NP0290456)

MOL for NP0290456 (3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate)

3D MOL for NP0290456 (3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate)

3D SDF for NP0290456 (3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate)

3D-SDF for NP0290456 (3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate)

PDB for NP0290456 (3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate)

3D PDB for NP0290456 (3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate)

SMILES for NP0290456 (3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate)

INCHI for NP0290456 (3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate)

Structure for NP0290456 (3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate)

3D Structure for NP0290456 (3-(acetyloxy)-2-methoxy-5-[(2r,3s)-3,5,7-tris(acetyloxy)-8-[(2r,3s,4s)-3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate)