NP-MRD: Showing NP-Card for (2R,3S)-4''-acetyl isoastilbin (NP0040278)

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Record Information

Version

2.0

Created at

2021-06-20 22:29:00 UTC

Updated at

2021-06-30 00:14:06 UTC

NP-MRD ID

NP0040278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2R,3S)-4''-acetyl isoastilbin

Provided By

JEOL Database JEOL Logo

Description

(2R,3S)-4''-acetyl isoastilbin is found in Smilax corbularia (Smilacaceae). (2R,3S)-4''-acetyl isoastilbin was first documented in 2011 (Wungsintaweekul, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100293D          

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     RDKit          3D

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M  END


  Mrv1652306212100293D          

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    0.2744   -3.9405   -1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    1.1284   -2.6110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3163    1.2124   -4.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    2.5267   -1.9982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2953    3.4494   -2.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    6.5108   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8544   -1.6701    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -3.1261    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -1.6760   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3063   -4.1425   -4.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -5.6580   -4.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -4.3255   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.7949   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    1.0528   -4.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    2.5288   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    3.2997   -3.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 32  1  0  0  0  0
 21 20  2  0  0  0  0
 20 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 17  2  0  0  0  0
  6  7  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  2  0  0  0  0
  5  4  1  0  0  0  0
 34 35  1  0  0  0  0
 24 31  2  0  0  0  0
 31 29  1  0  0  0  0
 32 34  1  0  0  0  0
 29 27  2  0  0  0  0
 34  5  1  0  0  0  0
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  5  6  1  0  0  0  0
 26 25  2  0  0  0  0
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 21 22  1  0  0  0  0
 12 13  2  0  0  0  0
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 27 28  1  0  0  0  0
 11 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 23  1  0  0  0  0
 18 19  1  0  0  0  0
 23 22  1  0  0  0  0
 29 30  1  0  0  0  0
  6  8  1  0  0  0  0
  4  2  1  0  0  0  0
  8  9  1  0  0  0  0
  2  3  2  0  0  0  0
 14 21  1  0  0  0  0
  2  1  1  0  0  0  0
 32 33  1  0  0  0  0
 33 57  1  0  0  0  0
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  6 40  1  1  0  0  0
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  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  9 44  1  6  0  0  0
  5 39  1  6  0  0  0
 34 58  1  1  0  0  0
 35 59  1  0  0  0  0
 11 45  1  6  0  0  0
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 17 47  1  0  0  0  0
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 30 54  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]3([H])O[H])C2=O)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O12/c1-8-20(33-9(2)24)18(30)19(31)23(32-8)35-22-17(29)16-14(28)6-11(25)7-15(16)34-21(22)10-3-4-12(26)13(27)5-10/h3-8,18-23,25-28,30-31H,1-2H3/t8-,18-,19+,20-,21-,22-,23-/m1/s1

> <INCHI_KEY>
ZAFYNBZYABCDCS-DQMJLXSRSA-N

> <FORMULA>
C23H24O12

> <MOLECULAR_WEIGHT>
492.433

> <EXACT_MASS>
492.126776213

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.13088253557919

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.533583999333334

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.000702423907903

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.741340052468455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6912919036719893

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
114.62999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
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   -3.3574    2.2533   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0566   -0.0650   -0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -1.1808    0.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1873   -0.6853    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -0.2398    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4746   -0.6428    4.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.6360    5.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -1.2344    3.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.2740    2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -1.8807    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -2.3215    0.3882 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9682   -2.9282   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -2.4658   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -3.0012   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -4.0018   -3.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -4.5630   -4.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -4.4645   -2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -5.4444   -3.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -3.9405   -1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    1.1284   -2.6110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3163    1.2124   -4.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2953    3.4494   -2.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    6.5108   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5888    3.1978   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    2.3261   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659    1.4628   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -0.8043   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -1.5591   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    0.3876    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    0.3811    5.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -0.1858    6.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -1.6701    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -3.1261    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -1.6760   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -2.6247   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -4.1425   -4.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -5.6580   -4.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -4.3255   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.7949   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    1.0528   -4.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    2.5288   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    3.2997   -3.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 32  1  0
 21 20  2  0
 20 18  1  0
  9 10  1  0
 18 17  2  0
  6  7  1  0
 17 15  1  0
 15 14  2  0
  5  4  1  0
 34 35  1  0
 24 31  2  0
 31 29  1  0
 32 34  1  0
 29 27  2  0
 34  5  1  0
 27 26  1  0
  5  6  1  0
 26 25  2  0
 25 24  1  0
 23 24  1  0
 21 22  1  0
 12 13  2  0
 14 12  1  0
 27 28  1  0
 11 10  1  0
 12 11  1  0
 15 16  1  0
 11 23  1  0
 18 19  1  0
 23 22  1  0
 29 30  1  0
  6  8  1  0
  4  2  1  0
  8  9  1  0
  2  3  2  0
 14 21  1  0
  2  1  1  0
 32 33  1  0
 33 57  1  0
 32 56  1  6
  6 40  1  1
  7 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  6
  5 39  1  6
 34 58  1  1
 35 59  1  0
 11 45  1  6
 23 50  1  1
 20 49  1  0
 17 47  1  0
 31 55  1  0
 26 52  1  0
 25 51  1  0
 28 53  1  0
 16 46  1  0
 19 48  1  0
 30 54  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.119   6.549  -1.094  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.113   5.360  -2.005  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.127   5.428  -3.226  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.117   4.214  -1.270  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.999   2.986  -2.016  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.876   1.906  -1.362  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.357   2.253  -1.469  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.691   0.630  -1.996  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.347   0.143  -1.910  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.057  -0.065  -0.561  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.608  -1.181   0.046  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.187  -0.685   1.354  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.329  -0.240   1.466  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.292  -0.693   2.525  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.672  -0.105   3.738  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.896   0.475   3.936  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.210  -0.081   4.816  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.475  -0.643   4.670  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.375  -0.636   5.694  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.863  -1.234   3.471  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.972  -1.274   2.399  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.423  -1.881   1.258  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.365  -2.321   0.388  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.968  -2.928  -0.870  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.188  -2.466  -1.401  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.710  -3.001  -2.583  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.007  -4.002  -3.240  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.459  -4.563  -4.401  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.800  -4.465  -2.725  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.110  -5.444  -3.379  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.274  -3.941  -1.552  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.606   1.128  -2.611  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.316   1.212  -4.022  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.469   2.527  -1.998  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.295   3.449  -2.723  0.00  0.00           O+0
HETATM   36  H   UNK     0      -0.252   6.511  -0.429  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.046   6.568  -0.517  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.056   7.463  -1.690  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.323   3.126  -3.055  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.637   1.825  -0.295  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.589   3.198  -0.968  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.667   2.326  -2.517  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.966   1.463  -1.016  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.321  -0.804  -2.461  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.436  -1.559  -0.568  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.417   0.388   3.105  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.102   0.381   5.747  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.979  -0.186   6.459  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.854  -1.670   3.378  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.167  -3.126   0.918  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.741  -1.676  -0.893  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.652  -2.625  -2.967  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.306  -4.143  -4.631  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.665  -5.658  -4.156  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.672  -4.325  -1.182  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.646   0.795  -2.521  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.641   1.053  -4.137  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.840   2.529  -0.967  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.105   3.300  -3.671  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   34    6   39                                             
CONECT    6    7    5    8   40                                             
CONECT    7    6   41   42   43                                             
CONECT    8    6    9                                                       
CONECT    9   32   10    8   44                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   23   45                                             
CONECT   12   13   14   11                                                  
CONECT   13   12                                                            
CONECT   14   15   12   21                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   46                                                       
CONECT   17   18   15   47                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18   48                                                       
CONECT   20   21   18   49                                                  
CONECT   21   20   22   14                                                  
CONECT   22   21   23                                                       
CONECT   23   24   11   22   50                                             
CONECT   24   31   25   23                                                  
CONECT   25   26   24   51                                                  
CONECT   26   27   25   52                                                  
CONECT   27   29   26   28                                                  
CONECT   28   27   53                                                       
CONECT   29   31   27   30                                                  
CONECT   30   29   54                                                       
CONECT   31   24   29   55                                                  
CONECT   32    9   34   33   56                                             
CONECT   33   32   57                                                       
CONECT   34   35   32    5   58                                             
CONECT   35   34   59                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   28                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
   -1.1185    6.5488   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    5.3601   -2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    5.4275   -3.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169    4.2143   -1.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    2.9861   -2.0163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8756    1.9060   -1.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3574    2.2533   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    0.6304   -1.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    0.1430   -1.9098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0566   -0.0650   -0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -1.1808    0.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1873   -0.6853    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -0.2398    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -0.6932    2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -0.1054    3.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.4746    3.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -0.0810    4.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -0.6428    4.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.6360    5.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -1.2344    3.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.2740    2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -1.8807    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -2.3215    0.3882 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9682   -2.9282   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -2.4658   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -3.0012   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -4.0018   -3.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -4.5630   -4.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -4.4645   -2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -5.4444   -3.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -3.9405   -1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    1.1284   -2.6110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3163    1.2124   -4.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    2.5267   -1.9982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2953    3.4494   -2.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    6.5108   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    6.5680   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    7.4634   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234    3.1257   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    1.8245   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    3.1978   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    2.3261   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659    1.4628   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -0.8043   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -1.5591   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    0.3876    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    0.3811    5.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -0.1858    6.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -1.6701    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -3.1261    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -1.6760   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -2.6247   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -4.1425   -4.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -5.6580   -4.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -4.3255   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.7949   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    1.0528   -4.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    2.5288   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    3.2997   -3.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 32  1  0
 21 20  2  0
 20 18  1  0
  9 10  1  0
 18 17  2  0
  6  7  1  0
 17 15  1  0
 15 14  2  0
  5  4  1  0
 34 35  1  0
 24 31  2  0
 31 29  1  0
 32 34  1  0
 29 27  2  0
 34  5  1  0
 27 26  1  0
  5  6  1  0
 26 25  2  0
 25 24  1  0
 23 24  1  0
 21 22  1  0
 12 13  2  0
 14 12  1  0
 27 28  1  0
 11 10  1  0
 12 11  1  0
 15 16  1  0
 11 23  1  0
 18 19  1  0
 23 22  1  0
 29 30  1  0
  6  8  1  0
  4  2  1  0
  8  9  1  0
  2  3  2  0
 14 21  1  0
  2  1  1  0
 32 33  1  0
 33 57  1  0
 32 56  1  6
  6 40  1  1
  7 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  6
  5 39  1  6
 34 58  1  1
 35 59  1  0
 11 45  1  6
 23 50  1  1
 20 49  1  0
 17 47  1  0
 31 55  1  0
 26 52  1  0
 25 51  1  0
 28 53  1  0
 16 46  1  0
 19 48  1  0
 30 54  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₁₂

Average Mass

492.4330 Da

Monoisotopic Mass

492.12678 Da

IUPAC Name

(2R,3S,4R,5S,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

Traditional Name

(2R,3S,4R,5S,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]3([H])O[H])C2=O)=C1[H]

InChI Identifier

InChI=1S/C23H24O12/c1-8-20(33-9(2)24)18(30)19(31)23(32-8)35-22-17(29)16-14(28)6-11(25)7-15(16)34-21(22)10-3-4-12(26)13(27)5-10/h3-8,18-23,25-28,30-31H,1-2H3/t8-,18-,19+,20-,21-,22-,23-/m1/s1

InChI Key

ZAFYNBZYABCDCS-DQMJLXSRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Smilax corbularia	JEOL database	Wungsintaweekul, B., et al, Phytochem. 72, 495 (2011)

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	1.62	ALOGPS
logP	1.53	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.63 m³·mol⁻¹	ChemAxon
Polarizability	47.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wungsintaweekul, B., et al. (2011). Wungsintaweekul, B., et al, Phytochem. 72, 495 (2011). Phytochem..

Showing NP-Card for (2R,3S)-4''-acetyl isoastilbin (NP0040278)

MOL for NP0040278 ((2R,3S)-4''-acetyl isoastilbin)

3D MOL for NP0040278 ((2R,3S)-4''-acetyl isoastilbin)

3D SDF for NP0040278 ((2R,3S)-4''-acetyl isoastilbin)

3D-SDF for NP0040278 ((2R,3S)-4''-acetyl isoastilbin)

PDB for NP0040278 ((2R,3S)-4''-acetyl isoastilbin)

3D PDB for NP0040278 ((2R,3S)-4''-acetyl isoastilbin)

SMILES for NP0040278 ((2R,3S)-4''-acetyl isoastilbin)

INCHI for NP0040278 ((2R,3S)-4''-acetyl isoastilbin)

Structure for NP0040278 ((2R,3S)-4''-acetyl isoastilbin)

3D Structure for NP0040278 ((2R,3S)-4''-acetyl isoastilbin)