NP-MRD: Showing NP-Card for Acutifolin D (NP0025995)

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Record Information

Version

2.0

Created at

2021-06-19 17:58:13 UTC

Updated at

2021-06-29 23:51:16 UTC

NP-MRD ID

NP0025995

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acutifolin D

Provided By

JEOL Database JEOL Logo

Description

Acutifolin D is found in Brosimum acutifolium. Acutifolin D was first documented in 2001 (Takahashi, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119583D          

 49 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119583D          

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  5  2  1  0  0  0  0
 22 23  2  0  0  0  0
  2  1  1  0  0  0  0
 23 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 21 43  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 10 37  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  5 33  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  6 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC2=C(C(O[H])=C([H])C([H])=C2C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-20(2,24)18(23)11-15-16(22)9-5-13-6-10-17(25-19(13)15)12-3-7-14(21)8-4-12/h3-5,7-9,17-18,21-24H,6,10-11H2,1-2H3/t17-,18+/m1/s1

> <INCHI_KEY>
VONCSVFGZKPGPL-MSOLQXFVSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.407

> <EXACT_MASS>
344.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49805692988356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-methylbutane-2,3-diol

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
3.065269454333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.13771988037914

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.366386378005433

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0941118002520653

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
95.26680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-methylbutane-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -1.5229   -2.3427   -3.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -2.4500   -3.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   -1.7177   -4.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -3.8447   -3.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -1.9865   -2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -2.3727   -2.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755   -0.4771   -2.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -0.1521   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -0.1630   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -0.5433   -1.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    0.1982    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    0.5319    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    0.4954    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988    0.1706    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    0.1004   -0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.7370    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    0.3452    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    1.3186    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7411    0.9662   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256   -0.3637   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2648   -0.7506   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501   -1.3439   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677   -0.9920   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    0.3400    2.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    0.8302    2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -2.8977   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -1.3060   -3.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -2.7899   -4.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -2.1428   -5.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.8294   -5.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -0.6504   -4.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -4.1752   -4.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -2.5458   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -3.2865   -2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -0.0610   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.0500   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -1.2010   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    0.1988    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    0.7996    2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    1.8225    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    2.3614    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986    1.7375   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8366    0.0332   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -2.3791   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -1.7665    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    0.7606    2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.7526    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    0.3745    3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    1.9184    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 14 15  1  0
 13 14  1  0
 17 18  2  0
 14  8  2  0
 13 25  1  0
  8  9  1  0
 18 19  1  0
  9 11  2  0
 25 24  1  0
 11 12  1  0
 12 13  2  0
 19 20  2  0
  9 10  1  0
 24 16  1  0
  8  7  1  0
 20 22  1  0
  7  5  1  0
 16 15  1  0
  5  2  1  0
 22 23  2  0
  2  1  1  0
 23 17  1  0
  2  3  1  0
  2  4  1  0
 20 21  1  0
  5  6  1  0
 25 48  1  0
 25 49  1  0
 24 46  1  0
 24 47  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 22 44  1  0
 23 45  1  0
 21 43  1  0
 11 38  1  0
 12 39  1  0
 10 37  1  0
  7 35  1  0
  7 36  1  0
  5 33  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  6 34  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.523  -2.343  -3.318  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.018  -2.450  -3.574  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.368  -1.718  -4.862  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.304  -3.845  -3.764  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.809  -1.986  -2.344  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.188  -2.373  -2.554  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.776  -0.477  -2.080  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.175  -0.152  -0.654  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.518  -0.163  -0.255  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.524  -0.543  -1.099  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.892   0.198   1.035  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.917   0.532   1.972  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.561   0.495   1.624  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.199   0.171   0.307  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.110   0.100  -0.100  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.064   0.737   0.761  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.453   0.345   0.290  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.457   1.319   0.160  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.741   0.966  -0.263  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.026  -0.364  -0.555  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.265  -0.751  -0.971  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.050  -1.344  -0.429  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.768  -0.992  -0.006  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.849   0.340   2.219  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.478   0.830   2.656  0.00  0.00           C+0
HETATM   26  H   UNK     0      -1.803  -2.898  -2.415  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.852  -1.306  -3.204  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.091  -2.790  -4.142  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.162  -2.143  -5.723  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.436  -1.829  -5.076  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.131  -0.650  -4.813  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.242  -4.175  -4.500  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.474  -2.546  -1.461  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.118  -3.287  -2.909  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.215  -0.061  -2.289  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.463   0.050  -2.756  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.152  -1.201  -1.730  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.942   0.199   1.312  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.221   0.800   2.981  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.944   1.823   0.637  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.243   2.361   0.385  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.499   1.738  -0.359  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.837   0.033  -1.010  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.286  -2.379  -0.658  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.009  -1.767   0.088  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.623   0.761   2.872  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.888  -0.753   2.325  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.221   0.375   3.619  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.496   1.918   2.792  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    5    1    3    4                                             
CONECT    3    2   29   30   31                                             
CONECT    4    2   32                                                       
CONECT    5    7    2    6   33                                             
CONECT    6    5   34                                                       
CONECT    7    8    5   35   36                                             
CONECT    8   14    9    7                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9   37                                                       
CONECT   11    9   12   38                                                  
CONECT   12   11   13   39                                                  
CONECT   13   14   25   12                                                  
CONECT   14   15   13    8                                                  
CONECT   15   14   16                                                       
CONECT   16   17   24   15   40                                             
CONECT   17   16   18   23                                                  
CONECT   18   17   19   41                                                  
CONECT   19   18   20   42                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   43                                                       
CONECT   22   20   23   44                                                  
CONECT   23   22   17   45                                                  
CONECT   24   25   16   46   47                                             
CONECT   25   13   24   48   49                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   16                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   25                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

RDKit          3D

49 51  0  0  0  0  0  0  0  0999 V2000
   -1.5229   -2.3427   -3.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -2.4500   -3.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   -1.7177   -4.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -3.8447   -3.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -1.9865   -2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -2.3727   -2.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755   -0.4771   -2.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -0.1521   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -0.1630   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -0.5433   -1.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    0.1982    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    0.5319    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    0.4954    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988    0.1706    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    0.1004   -0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.7370    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    0.3452    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    1.3186    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7411    0.9662   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256   -0.3637   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2648   -0.7506   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501   -1.3439   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677   -0.9920   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    0.3400    2.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    0.8302    2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -2.8977   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -1.3060   -3.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -2.7899   -4.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -2.1428   -5.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.8294   -5.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -0.6504   -4.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -4.1752   -4.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -2.5458   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -3.2865   -2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -0.0610   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.0500   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -1.2010   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    0.1988    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    0.7996    2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    1.8225    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    2.3614    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986    1.7375   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8366    0.0332   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -2.3791   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -1.7665    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    0.7606    2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.7526    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    0.3745    3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    1.9184    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 14 15  1  0
 13 14  1  0
 17 18  2  0
 14  8  2  0
 13 25  1  0
  8  9  1  0
 18 19  1  0
  9 11  2  0
 25 24  1  0
 11 12  1  0
 12 13  2  0
 19 20  2  0
  9 10  1  0
 24 16  1  0
  8  7  1  0
 20 22  1  0
  7  5  1  0
 16 15  1  0
  5  2  1  0
 22 23  2  0
  2  1  1  0
 23 17  1  0
  2  3  1  0
  2  4  1  0
 20 21  1  0
  5  6  1  0
 25 48  1  0
 25 49  1  0
 24 46  1  0
 24 47  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 22 44  1  0
 23 45  1  0
 21 43  1  0
 11 38  1  0
 12 39  1  0
 10 37  1  0
  7 35  1  0
  7 36  1  0
  5 33  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  6 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₅

Average Mass

344.4070 Da

Monoisotopic Mass

344.16237 Da

IUPAC Name

(2S)-1-[(2R)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-methylbutane-2,3-diol

Traditional Name

(2S)-1-[(2R)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-methylbutane-2,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC2=C(C(O[H])=C([H])C([H])=C2C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H24O5/c1-20(2,24)18(23)11-15-16(22)9-5-13-6-10-17(25-19(13)15)12-3-7-14(21)8-4-12/h3-5,7-9,17-18,21-24H,6,10-11H2,1-2H3/t17-,18+/m1/s1

InChI Key

VONCSVFGZKPGPL-MSOLQXFVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Brosimum acutifolium	JEOL database	Takahashi, J., et al, J. Nat. Prod. 64, 1493 (2001)

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	2.39	ALOGPS
logP	3.07	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.37	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.27 m³·mol⁻¹	ChemAxon
Polarizability	37.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Takahashi, J., et al. (2001). Takahashi, J., et al, J. Nat. Prod. 64, 1493 (2001). J. Nat. Prod..

Showing NP-Card for Acutifolin D (NP0025995)

MOL for NP0025995 (Acutifolin D)

3D MOL for NP0025995 (Acutifolin D)

3D SDF for NP0025995 (Acutifolin D)

3D-SDF for NP0025995 (Acutifolin D)

PDB for NP0025995 (Acutifolin D)

3D PDB for NP0025995 (Acutifolin D)

SMILES for NP0025995 (Acutifolin D)

INCHI for NP0025995 (Acutifolin D)

Structure for NP0025995 (Acutifolin D)

3D Structure for NP0025995 (Acutifolin D)