NP-MRD: Showing NP-Card for (2r,3r,4r)-5,7-bis(acetyloxy)-4-[(2r,3s)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate (NP0330863)

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Record Information

Version

2.0

Created at

2022-09-12 16:37:59 UTC

Updated at

2022-09-12 16:38:00 UTC

NP-MRD ID

NP0330863

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(2r,3r,4r)-5,7-bis(acetyloxy)-4-[(2r,3s)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate is found in Cistus incanus. Based on a literature review very few articles have been published on (2R,3R,4R)-5,7-bis(acetyloxy)-4-[(2R,3S)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218382D          

 97103  0  0  1  0            999 V2000
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M  END

     RDKit          3D

155161  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122218382D          

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    2.1434   -2.8875    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 70 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1CC2=C(O[C@@H]1C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C([C@@H]1[C@@H](OC(=O)C3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3)[C@H](OC3=CC(OC(C)=O)=CC(OC(C)=O)=C13)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)=C(OC(C)=O)C=C2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C65H58O32/c1-25(66)81-42-21-45(83-27(3)68)55-46(22-42)95-59(40-17-50(87-31(7)72)62(93-37(13)78)51(18-40)88-32(8)73)64(97-65(80)41-19-52(89-33(9)74)63(94-38(14)79)53(20-41)90-34(10)75)57(55)56-47(84-28(4)69)24-44(82-26(2)67)43-23-54(91-35(11)76)58(96-60(43)56)39-15-48(85-29(5)70)61(92-36(12)77)49(16-39)86-30(6)71/h15-22,24,54,57-59,64H,23H2,1-14H3/t54-,57+,58+,59+,64+/m0/s1

> <INCHI_KEY>
BQDYULYMPGVGHC-QBXCVTSBSA-N

> <FORMULA>
C65H58O32

> <MOLECULAR_WEIGHT>
1351.147

> <EXACT_MASS>
1350.291119708

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
128.9512179874935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.3750855123333316

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.623787689084518

> <JCHEM_POLAR_SURFACE_AREA>
412.96000000000004

> <JCHEM_REFRACTIVITY>
314.35549999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

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

> <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      -2.615   7.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.122   7.507   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.152   8.651   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.598   6.042   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.567   4.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.043   3.433   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.013   2.289   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.489   0.824   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.995   0.504   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.471  -0.961   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.025   1.649   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.506   2.609   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.030   4.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.061   5.218   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.476   4.394   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.506   3.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.013   3.570   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.489   5.034   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.995   5.354   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.471   6.819   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.440   7.964   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.934   7.643   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.916   9.428   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.025   4.210   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.321   4.587   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.449   2.965   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.043   3.809   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.496   1.358   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.550   2.745   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.580   1.601   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.143   2.131   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.301   1.116   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.443   3.642   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.412   2.594   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.030   1.785   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.061   0.640   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.567   0.961   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.043   2.425   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.598  -0.184   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.104   0.136   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.135  -1.008   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.641  -0.688   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.784  -1.412   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.178  -1.512   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.308  -2.876   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.659  -2.473   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.622  -3.674   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.144  -3.440   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.838  -1.939   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.108  -4.641   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.942  -2.737   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.340  -4.154   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.812  -4.342   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.210  -5.760   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.885  -3.112   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.122  -1.649   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   57                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    5                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   35                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   17                                                       
CONECT   35   16   36   57                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   56                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   39                                                       
CONECT   57   35   12   58                                                  
CONECT   58   57   59   71                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   59   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   65   71   97                                                  
CONECT   71   70   58   72                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   92                                                  
CONECT   74   73   75   91                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   76   82   86                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   81   87   91                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   86   74                                                       
CONECT   92   73   93   97                                                  
CONECT   93   92   94                                                       
CONECT   94   93   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94                                                            
CONECT   97   92   70                                                       
MASTER        0    0    0    0    0    0    0    0   97    0  206    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R)-5,7-Bis(acetyloxy)-4-[(2R,3S)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoic acid	Generator

Chemical Formula

C₆₅H₅₈O₃₂

Average Mass

1351.1470 Da

Monoisotopic Mass

1350.29112 Da

IUPAC Name

(2R,3R,4R)-5,7-bis(acetyloxy)-4-[(2R,3S)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC2=C(O[C@@H]1C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C([C@@H]1[C@@H](OC(=O)C3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3)[C@H](OC3=CC(OC(C)=O)=CC(OC(C)=O)=C13)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)=C(OC(C)=O)C=C2OC(C)=O

InChI Identifier

InChI=1S/C65H58O32/c1-25(66)81-42-21-45(83-27(3)68)55-46(22-42)95-59(40-17-50(87-31(7)72)62(93-37(13)78)51(18-40)88-32(8)73)64(97-65(80)41-19-52(89-33(9)74)63(94-38(14)79)53(20-41)90-34(10)75)57(55)56-47(84-28(4)69)24-44(82-26(2)67)43-23-54(91-35(11)76)58(96-60(43)56)39-15-48(85-29(5)70)61(92-36(12)77)49(16-39)86-30(6)71/h15-22,24,54,57-59,64H,23H2,1-14H3/t54-,57+,58+,59+,64+/m0/s1

InChI Key

BQDYULYMPGVGHC-QBXCVTSBSA-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
Cistus incanus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.38	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	412.96 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	314.36 m³·mol⁻¹	ChemAxon
Polarizability	128.95 Å³	ChemAxon
Number of Rings	7	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

162860163

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)-5,7-bis(acetyloxy)-4-[(2r,3s)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate (NP0330863)

MOL for NP0330863 ((2r,3r,4r)-5,7-bis(acetyloxy)-4-[(2r,3s)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

3D MOL for NP0330863 ((2r,3r,4r)-5,7-bis(acetyloxy)-4-[(2r,3s)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

3D SDF for NP0330863 ((2r,3r,4r)-5,7-bis(acetyloxy)-4-[(2r,3s)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

3D-SDF for NP0330863 ((2r,3r,4r)-5,7-bis(acetyloxy)-4-[(2r,3s)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

PDB for NP0330863 ((2r,3r,4r)-5,7-bis(acetyloxy)-4-[(2r,3s)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

3D PDB for NP0330863 ((2r,3r,4r)-5,7-bis(acetyloxy)-4-[(2r,3s)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

SMILES for NP0330863 ((2r,3r,4r)-5,7-bis(acetyloxy)-4-[(2r,3s)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

INCHI for NP0330863 ((2r,3r,4r)-5,7-bis(acetyloxy)-4-[(2r,3s)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

Structure for NP0330863 ((2r,3r,4r)-5,7-bis(acetyloxy)-4-[(2r,3s)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

3D Structure for NP0330863 ((2r,3r,4r)-5,7-bis(acetyloxy)-4-[(2r,3s)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)