NP-MRD: Showing NP-Card for Sterenin D (NP0007774)

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Record Information

Version

2.0

Created at

2020-12-09 04:33:50 UTC

Updated at

2021-07-15 16:58:31 UTC

NP-MRD ID

NP0007774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sterenin D

Provided By

NPAtlas

Description

Sterenin D belongs to the class of organic compounds known as p-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is para-substituted with a hydroxy group. Sterenin D is found in Stereum. Based on a literature review very few articles have been published on Sterenin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119033D          

 55 57  0  0  0  0            999 V2000
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   -0.0260    3.7854   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3469    2.5151   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    1.6564    0.8873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6549    0.5237    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -0.4765   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -0.3817   -0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -0.8933    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -1.4700    1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242119033D          

 55 57  0  0  0  0            999 V2000
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    1.2207    1.3205    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    2.2383    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876   -1.3496    2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -2.4082    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -2.9441    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634   -1.8488    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952   -1.1929   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    0.2728   -2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    0.4231   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -2.3374   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    1.5138    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551   -0.8379    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    0.0272    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -3.8460    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2654   -2.5097    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070   -3.6205   -0.7318 H   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
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23  6  1  0  0  0  0
 18 11  1  0  0  0  0
 31 21  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N1C(=O)C2=C([H])C(OC(=O)C3=C(C([H])=C(O[H])C([H])=C3O[H])C([H])([H])[H])=C(C(O[H])=C2C1([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H23NO8/c1-11(2)4-5-14-18(32-23(31)20-12(3)6-13(25)7-17(20)26)8-15-16(21(14)29)9-24(22(15)30)10-19(27)28/h4,6-8,25-26,29H,5,9-10H2,1-3H3,(H,27,28)

> <INCHI_KEY>
IMPZRHMUHJDKTE-UHFFFAOYSA-N

> <FORMULA>
C23H23NO8

> <MOLECULAR_WEIGHT>
441.436

> <EXACT_MASS>
441.142366705

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.77882213206226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-(2,4-dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]acetic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
4.143176687666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.761868791010739

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.873231609150058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.108318094933589

> <JCHEM_POLAR_SURFACE_AREA>
144.60000000000002

> <JCHEM_REFRACTIVITY>
116.59859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-(2,4-dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-3H-isoindol-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -0.5716    4.4227    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    3.7854   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    4.5563   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    2.5151   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    1.6564    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    0.5237    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -0.4765   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -0.3817   -0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -0.8933    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -1.4700    1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.8298   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667   -1.4039    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -2.0687    1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -1.4026    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506   -0.7915   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7253   -0.7724   -1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703   -0.2103   -1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855   -0.2283   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    0.3685   -2.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -1.5306   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.5625   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   -0.5576    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    0.5161    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    1.5417    1.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -0.8111    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060   -2.0583    0.3159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132   -2.7469    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6098   -2.2675   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1336   -1.4174   -1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038   -2.7055   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -2.5115   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -3.6026   -1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    4.2436    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    4.0523    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    5.5254    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    5.5627   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    4.5588   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    3.9214   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    2.0498   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    1.3205    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    2.2383    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876   -1.3496    2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -2.4082    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -2.9441    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634   -1.8488    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952   -1.1929   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    0.2728   -2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    0.4231   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -2.3374   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    1.5138    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551   -0.8379    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    0.0272    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -3.8460    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2654   -2.5097    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070   -3.6205   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 26 31  1  0
 31 32  2  0
 23  6  1  0
 18 11  1  0
 31 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 30 55  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.572   4.423   0.899  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.026   3.785  -0.324  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.130   4.556  -1.604  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.347   2.515  -0.346  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.229   1.656   0.887  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.655   0.524   0.515  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.126  -0.477  -0.271  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.191  -0.382  -0.676  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.236  -0.893   0.046  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.885  -1.470   1.135  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.646  -0.830  -0.320  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.567  -1.404   0.535  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.159  -2.069   1.790  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.935  -1.403   0.285  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.351  -0.792  -0.876  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.725  -0.772  -1.159  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.470  -0.210  -1.750  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.085  -0.228  -1.468  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.244   0.369  -2.377  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.945  -1.531  -0.616  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.270  -1.563  -0.171  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.775  -0.558   0.610  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.950   0.516   0.965  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.444   1.542   1.754  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.183  -0.811   0.951  0.00  0.00           C+0
HETATM   26  N   UNK     0      -4.506  -2.058   0.316  0.00  0.00           N+0
HETATM   27  C   UNK     0      -5.813  -2.747   0.361  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.610  -2.268  -0.771  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.134  -1.417  -1.561  0.00  0.00           O+0
HETATM   30  O   UNK     0      -7.904  -2.705  -1.041  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.346  -2.511  -0.363  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.320  -3.603  -1.027  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.061   4.244   1.800  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.587   4.052   1.082  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.661   5.525   0.788  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.294   5.563  -1.541  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.237   4.559  -1.809  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.332   3.921  -2.398  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.752   2.050  -1.260  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.221   1.321   1.245  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.225   2.238   1.703  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.688  -1.350   2.482  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.081  -2.408   2.364  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.550  -2.944   1.532  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.663  -1.849   0.947  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.395  -1.193  -0.532  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.790   0.273  -2.667  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.282   0.423  -2.301  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.572  -2.337  -1.231  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.401   1.514   2.073  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.355  -0.838   2.052  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.769   0.027   0.488  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.673  -3.846   0.251  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.265  -2.510   1.332  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.207  -3.620  -0.732  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    2    5   39                                                  
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   23                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   42   43   44                                             
CONECT   14   12   15   45                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   46                                                       
CONECT   17   15   18   47                                                  
CONECT   18   17   19   11                                                  
CONECT   19   18   48                                                       
CONECT   20    7   21   49                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24    6                                                  
CONECT   24   23   50                                                       
CONECT   25   22   26   51   52                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28   53   54                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   55                                                       
CONECT   31   26   32   21                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   30                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

RDKit          3D

55 57  0  0  0  0  0  0  0  0999 V2000
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   -0.0260    3.7854   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7745   -0.5576    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    0.5161    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1826   -0.8111    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060   -2.0583    0.3159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132   -2.7469    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6098   -2.2675   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1336   -1.4174   -1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038   -2.7055   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -2.5115   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -3.6026   -1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5870    4.0523    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    5.5254    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    5.5627   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3322    3.9214   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    2.0498   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    1.3205    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    2.2383    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876   -1.3496    2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -2.4082    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -2.9441    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634   -1.8488    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952   -1.1929   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    0.2728   -2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    0.4231   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -2.3374   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    1.5138    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551   -0.8379    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    0.0272    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -3.8460    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2654   -2.5097    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070   -3.6205   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  2  0
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 14 15  2  0
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 15 17  1  0
 17 18  2  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
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 22 25  1  0
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 31 32  2  0
 23  6  1  0
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 31 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
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  3 38  1  0
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 13 42  1  0
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 25 52  1  0
 27 53  1  0
 27 54  1  0
 30 55  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[6-(2,4-Dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]acetate	Generator

Chemical Formula

C₂₃H₂₃NO₈

Average Mass

441.4360 Da

Monoisotopic Mass

441.14237 Da

IUPAC Name

2-[6-(2,4-dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]acetic acid

Traditional Name

[6-(2,4-dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-3H-isoindol-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C2C(=O)N(CC(O)=O)CC2=C1O

InChI Identifier

InChI=1S/C23H23NO8/c1-11(2)4-5-14-18(32-23(31)20-12(3)6-13(25)7-17(20)26)8-15-16(21(14)29)9-24(22(15)30)10-19(27)28/h4,6-8,25-26,29H,5,9-10H2,1-3H3,(H,27,28)

InChI Key

IMPZRHMUHJDKTE-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Stereum	NPAtlas	18503190

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is para-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid esters

Alternative Parents

Substituents

P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Isoindolone
Phenol ester
Salicylic acid or derivatives
Isoindoline
Isoindole
Isoindole or derivatives
Benzoyl
M-cresol
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Vinylogous acid
Lactam
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.48	ALOGPS
logP	4.14	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	116.6 m³·mol⁻¹	ChemAxon
Polarizability	45.78 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA018413

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24760619

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sterenin D (NP0007774)

MOL for NP0007774 (Sterenin D)

3D MOL for NP0007774 (Sterenin D)

3D SDF for NP0007774 (Sterenin D)

3D-SDF for NP0007774 (Sterenin D)

PDB for NP0007774 (Sterenin D)

3D PDB for NP0007774 (Sterenin D)

SMILES for NP0007774 (Sterenin D)

INCHI for NP0007774 (Sterenin D)

Structure for NP0007774 (Sterenin D)

3D Structure for NP0007774 (Sterenin D)