NP-MRD: Showing NP-Card for Griseorhodin D1/D2 (NP0012784)

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Record Information

Version

2.0

Created at

2021-01-05 22:04:00 UTC

Updated at

2021-07-15 17:12:43 UTC

NP-MRD ID

NP0012784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Griseorhodin D1/D2

Provided By

NPAtlas

Description

Griseorhodin D1/D2 is found in Streptomyces sp. CN48. Based on a literature review very few articles have been published on Griseorhodin D1/D2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

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M  END

     RDKit          3D

106115  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012122003D          

106115  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0012784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C2=C(C([H])=C1C([H])([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C1=C(O[H])C3=C(C([H])=C21)[C@@]([H])(C1=C([H])C(O[H])=C([H])C(O[H])=C1C3=O)[C@@]1([H])C2=C([H])C(O[H])=C([H])C(O[H])=C2C(=O)C2=C1C([H])=C1C3=C(O[H])C(C(=O)O[H])=C(C([H])=C3C([H])([H])C([H])([H])C1=C2O[H])C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H38O16/c1-17(53)7-21-9-19-3-5-25-27(35(19)47(61)37(21)51(65)66)15-31-39(29-11-23(55)13-33(57)41(29)49(63)43(31)45(25)59)40-30-12-24(56)14-34(58)42(30)50(64)44-32(40)16-28-26(46(44)60)6-4-20-10-22(8-18(2)54)38(52(67)68)48(62)36(20)28/h9-16,39-40,55-62H,3-8H2,1-2H3,(H,65,66)(H,67,68)/t39-,40+

> <INCHI_KEY>
HTSWORYRFFMQSU-LQDDJWCHSA-N

> <FORMULA>
C52H38O16

> <MOLECULAR_WEIGHT>
918.86

> <EXACT_MASS>
918.215985144

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
93.53438560285907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(22S)-22-[(22R)-6-carboxy-5,13,17,19-tetrahydroxy-15-oxo-7-(2-oxopropyl)pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-22-yl]-5,13,17,19-tetrahydroxy-15-oxo-7-(2-oxopropyl)pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaene-6-carboxylic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
11.465544431333335

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9815447181939527

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.381832714043479

> <JCHEM_PKA_STRONGEST_BASIC>
-5.33010078163221

> <JCHEM_POLAR_SURFACE_AREA>
304.71999999999997

> <JCHEM_REFRACTIVITY>
245.62820000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(22S)-22-[(22R)-6-carboxy-5,13,17,19-tetrahydroxy-15-oxo-7-(2-oxopropyl)pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-22-yl]-5,13,17,19-tetrahydroxy-15-oxo-7-(2-oxopropyl)pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106115  0  0  0  0  0  0  0  0999 V2000
   -6.0856   -6.4971   -3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -5.4253   -2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8309   -3.5258   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -3.6979    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -2.7606    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096   -1.6059    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -1.3925   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056   -0.2854   -1.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -2.3633   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9123    4.5788   -2.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    4.4107   -1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970    5.2368   -1.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    3.1561   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    2.2035   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    0.9367   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    0.6739    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    1.6382   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    2.8940   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    3.7883   -0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    1.3551    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385    0.4355    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -0.7298    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -1.9079    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -2.9593    2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -4.1807    2.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -5.2735    1.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -6.6035    2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -5.1238    0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -2.8036    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -3.9624    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -5.0567    1.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -3.8526    0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -1.6281    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -1.5046    0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -0.5726    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6227    6.5836   -4.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2368   -6.4505    3.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -7.3529    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -6.9050    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525   -4.7131    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.9847   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 57 62  2  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 62 66  1  0
 66 67  1  0
 66 68  2  0
 11  5  1  0
 21 15  1  0
 33 26  1  0
 47 35  1  0
 68 49  1  0
 23  7  1  0
 43 36  1  0
 51 46  1  0
 68 55  1  0
 34 17  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  4 72  1  0
  4 73  1  0
  6 74  1  0
 10 75  1  0
 14 76  1  0
 16 77  1  0
 20 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 28 83  1  0
 29 84  1  0
 31 85  1  0
 32 86  1  0
 34 87  1  6
 35 88  1  6
 37 89  1  0
 39 90  1  0
 40 91  1  0
 42 92  1  0
 48 93  1  0
 52 94  1  0
 53 95  1  0
 53 96  1  0
 54 97  1  0
 54 98  1  0
 56 99  1  0
 58100  1  0
 58101  1  0
 60102  1  0
 60103  1  0
 60104  1  0
 65105  1  0
 67106  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.086  -6.497  -3.034  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.195  -5.425  -2.491  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.085  -5.269  -2.943  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.752  -4.595  -1.395  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.831  -3.526  -0.931  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.156  -3.698   0.256  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.289  -2.761   0.773  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.110  -1.606   0.042  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.764  -1.393  -1.151  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.606  -0.285  -1.877  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.649  -2.363  -1.664  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.357  -2.160  -2.910  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.227  -1.134  -3.584  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.220  -3.115  -3.403  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.193  -0.600   0.604  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.979   0.570  -0.043  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.113   1.548   0.513  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.512   1.272   1.711  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.715   0.080   2.383  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.112  -0.199   3.570  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.581  -0.884   1.814  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.725  -2.108   2.602  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.659  -3.094   2.042  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.213   2.385   2.323  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.820   2.251   3.413  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.233   3.694   1.650  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.791   4.779   2.350  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.430   4.538   3.538  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.700   6.056   1.856  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.039   6.258   0.642  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.047   7.554   0.158  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.504   5.215  -0.049  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.400   3.932   0.459  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.893   2.763  -0.319  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.062   2.445  -1.509  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.003   3.582  -2.451  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.179   3.680  -3.212  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.382   4.746  -4.055  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.592   4.755  -4.775  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.456   5.748  -4.188  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.742   5.667  -3.429  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.635   6.682  -3.588  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.912   4.579  -2.593  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.188   4.411  -1.921  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.097   5.237  -1.954  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.400   3.156  -1.146  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.435   2.204  -1.069  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.669   0.937  -0.471  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.907   0.674   0.050  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.885   1.638  -0.022  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.647   2.894  -0.619  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.656   3.788  -0.649  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.253   1.355   0.451  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.239   0.436   1.592  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.304  -0.730   1.469  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.620  -1.908   2.095  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.742  -2.959   2.076  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.167  -4.181   2.804  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.616  -5.274   1.906  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.033  -6.604   2.432  0.00  0.00           C+0
HETATM   61  O   UNK     0       4.660  -5.124   0.707  0.00  0.00           O+0
HETATM   62  C   UNK     0       2.530  -2.804   1.407  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.646  -3.962   1.426  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.913  -5.057   1.998  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.408  -3.853   0.759  0.00  0.00           O+0
HETATM   66  C   UNK     0       2.186  -1.628   0.765  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.030  -1.505   0.128  0.00  0.00           O+0
HETATM   68  C   UNK     0       3.115  -0.573   0.810  0.00  0.00           C+0
HETATM   69  H   UNK     0      -5.875  -7.406  -2.442  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.164  -6.188  -2.929  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.809  -6.682  -4.074  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.924  -5.304  -0.509  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.778  -4.244  -1.609  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.340  -4.644   0.797  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.873   0.160  -2.678  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.189  -2.928  -3.601  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.430   0.814  -0.970  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.501   0.324   4.088  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.724  -2.549   2.889  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.137  -1.777   3.605  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.505  -3.349   2.756  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.146  -4.100   1.928  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.848   5.266   4.083  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.130   6.894   2.394  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.360   8.343   0.672  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.043   5.389  -0.948  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.843   3.049  -0.796  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.402   1.547  -1.982  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.906   2.895  -3.108  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.377   5.221  -4.318  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.623   6.584  -4.850  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.491   6.825  -3.173  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.896   0.236  -0.455  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.874   4.671  -0.938  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.883   0.909  -0.364  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.716   2.309   0.750  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.888   0.954   2.540  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.246   0.034   1.837  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.585  -1.978   2.603  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.392  -4.574   3.482  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.060  -3.934   3.466  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.237  -6.450   3.531  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.241  -7.353   2.373  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.999  -6.905   2.003  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.053  -4.713   0.424  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.241  -1.985  -0.095  0.00  0.00           H+0
CONECT    1    2   69   70   71                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   72   73                                             
CONECT    5    4    6   11                                                  
CONECT    6    5    7   74                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   75                                                       
CONECT   11    9   12    5                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   76                                                       
CONECT   15    8   16   21                                                  
CONECT   16   15   17   77                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   78                                                       
CONECT   21   19   22   15                                                  
CONECT   22   21   23   79   80                                             
CONECT   23   22    7   81   82                                             
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   83                                                       
CONECT   29   27   30   84                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   85                                                       
CONECT   32   30   33   86                                                  
CONECT   33   32   34   26                                                  
CONECT   34   33   35   17   87                                             
CONECT   35   34   36   47   88                                             
CONECT   36   35   37   43                                                  
CONECT   37   36   38   89                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   90                                                       
CONECT   40   38   41   91                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   92                                                       
CONECT   43   41   44   36                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48   35                                                  
CONECT   48   47   49   93                                                  
CONECT   49   48   50   68                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   52   46                                                  
CONECT   52   51   94                                                       
CONECT   53   50   54   95   96                                             
CONECT   54   53   55   97   98                                             
CONECT   55   54   56   68                                                  
CONECT   56   55   57   99                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59  100  101                                             
CONECT   59   58   60   61                                                  
CONECT   60   59  102  103  104                                             
CONECT   61   59                                                            
CONECT   62   57   63   66                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63  105                                                       
CONECT   66   62   67   68                                                  
CONECT   67   66  106                                                       
CONECT   68   66   49   55                                                  
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    6                                                            
CONECT   75   10                                                            
CONECT   76   14                                                            
CONECT   77   16                                                            
CONECT   78   20                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   37                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   42                                                            
CONECT   93   48                                                            
CONECT   94   52                                                            
CONECT   95   53                                                            
CONECT   96   53                                                            
CONECT   97   54                                                            
CONECT   98   54                                                            
CONECT   99   56                                                            
CONECT  100   58                                                            
CONECT  101   58                                                            
CONECT  102   60                                                            
CONECT  103   60                                                            
CONECT  104   60                                                            
CONECT  105   65                                                            
CONECT  106   67                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  230    0
END

RDKit          3D

106115  0  0  0  0  0  0  0  0999 V2000
   -6.0856   -6.4971   -3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -5.4253   -2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -5.2689   -2.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524   -4.5949   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -3.5258   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -3.6979    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -2.7606    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096   -1.6059    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -1.3925   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056   -0.2854   -1.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -2.3633   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574   -2.1605   -2.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270   -1.1339   -3.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2198   -3.1153   -3.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -0.6001    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791    0.5704   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134    1.5483    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    1.2721    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.0803    2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -0.1994    3.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -0.8837    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -2.1076    2.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -3.0943    2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    2.3853    2.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    2.2511    3.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4297    4.5380    3.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0525   -4.7131    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.9847   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(22R)-22-[(22S)-6-Carboxy-5,13,17,19-tetrahydroxy-15-oxo-7-(2-oxopropyl)pentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4,6,8,12,16(21),17,19-nonaen-22-yl]-5,13,17,19-tetrahydroxy-15-oxo-7-(2-oxopropyl)pentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4,6,8,12,16(21),17,19-nonaene-6-carboxylate	Generator

Chemical Formula

C₅₂H₃₈O₁₆

Average Mass

918.8600 Da

Monoisotopic Mass

918.21599 Da

IUPAC Name

(22S)-22-[(22R)-6-carboxy-5,13,17,19-tetrahydroxy-15-oxo-7-(2-oxopropyl)pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-22-yl]-5,13,17,19-tetrahydroxy-15-oxo-7-(2-oxopropyl)pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaene-6-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)CC1=C(C(O)=O)C(O)=C2C(CCC3=C(O)C4=C(C=C23)[C@@H]([C@@H]2C3=CC(O)=CC(O)=C3C(=O)C3=C2C=C2C(CCC5=CC(CC(C)=O)=C(C(O)=O)C(O)=C25)=C3O)C2=CC(O)=CC(O)=C2C4=O)=C1

InChI Identifier

InChI=1S/C52H38O16/c1-17(53)7-21-9-19-3-5-25-27(35(19)47(61)37(21)51(65)66)15-31-39(29-11-23(55)13-33(57)41(29)49(63)43(31)45(25)59)40-30-12-24(56)14-34(58)42(30)50(64)44-32(40)16-28-26(46(44)60)6-4-20-10-22(8-18(2)54)38(52(67)68)48(62)36(20)28/h9-16,39-40,55-62H,3-8H2,1-2H3,(H,65,66)(H,67,68)/t39-,40+

InChI Key

HTSWORYRFFMQSU-LQDDJWCHSA-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
Streptomyces sp. CN48	NPAtlas	24786728

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	4.52	ALOGPS
logP	11.47	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.38	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	304.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	245.63 m³·mol⁻¹	ChemAxon
Polarizability	93.53 Å³	ChemAxon
Number of Rings	10	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

NPAtlas ID

NPA006377

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58135633

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118706243

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Griseorhodin D1/D2 (NP0012784)

MOL for NP0012784 (Griseorhodin D1/D2)

3D MOL for NP0012784 (Griseorhodin D1/D2)

3D SDF for NP0012784 (Griseorhodin D1/D2)

3D-SDF for NP0012784 (Griseorhodin D1/D2)

PDB for NP0012784 (Griseorhodin D1/D2)

3D PDB for NP0012784 (Griseorhodin D1/D2)

SMILES for NP0012784 (Griseorhodin D1/D2)

INCHI for NP0012784 (Griseorhodin D1/D2)

Structure for NP0012784 (Griseorhodin D1/D2)

3D Structure for NP0012784 (Griseorhodin D1/D2)