NP-MRD: Showing NP-Card for Melleolide Q (NP0014229)

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Record Information

Version

2.0

Created at

2021-01-05 23:27:36 UTC

Updated at

2021-07-15 17:16:43 UTC

NP-MRD ID

NP0014229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melleolide Q

Provided By

NPAtlas

Description

Melleolide Q is found in Armillaria mellea. Based on a literature review very few articles have been published on (2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242119543D          

 62 65  0  0  0  0            999 V2000
    5.6257   -2.0768   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.6763   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END

  Mrv1652306242119543D          

 62 65  0  0  0  0            999 V2000
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    5.2966    2.9400    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    2.8428    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0464   -0.5762   -2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    0.8734   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -2.5997   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -3.0603   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -2.6789   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -0.4854   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666   -1.8311   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -0.7387    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535   -0.1331    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    1.5018    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3004    0.1570    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -1.4669   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7122    0.0224   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -0.2019   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    1.6668   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    2.3321    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5489    1.2414    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2444    1.3496    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737    1.7269    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    0.2411    2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -0.4011    3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -2.3110    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 10  2  1  0  0  0  0
 30 14  1  0  0  0  0
 30 16  1  0  0  0  0
 24 18  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 37  1  0  0  0  0
 14 38  1  6  0  0  0
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 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C(=O)O[C@]2([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])[C@]23O[H])C(=C1Cl)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H31ClO7/c1-10-17(14(26)5-15(27)18(10)24)20(29)31-16-8-22(4)12-7-21(2,3)6-11(12)19(28)13(9-25)23(16,22)30/h5,11-13,16,19,25-28,30H,6-9H2,1-4H3/t11-,12+,13-,16-,19+,22-,23+/m1/s1

> <INCHI_KEY>
DEMXZQWBLZZLIK-NROMFKPGSA-N

> <FORMULA>
C23H31ClO7

> <MOLECULAR_WEIGHT>
454.94

> <EXACT_MASS>
454.175831

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.936929200792534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
3.5633157609999992

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.025567515359626

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.20897582401605

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6705950385499326

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
114.34839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-octahydrocyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
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   -5.7171   -0.3748   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685    1.4708   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    1.1560   -0.9430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8565    1.4485    0.3300 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5893    0.7115    0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3092    0.6763    2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -0.0016    2.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.6872    0.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6468   -1.6780    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2966    2.9400    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    2.8428    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1636   -0.4854   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666   -1.8311   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -0.7387    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535   -0.1331    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    1.5018    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3004    0.1570    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1737    1.7269    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    0.2411    2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -0.4011    3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -2.3110    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
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 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  1
 10  2  1  0
 30 14  1  0
 30 16  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 14 38  1  6
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
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 22 50  1  0
 22 51  1  0
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 24 55  1  6
 25 56  1  1
 26 57  1  0
 27 58  1  6
 28 59  1  0
 28 60  1  0
 29 61  1  0
 31 62  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       5.626  -2.077  -0.658  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.476  -0.676  -0.241  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.649  -0.006   0.109  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       8.206  -0.804   0.048  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       6.583   1.294   0.506  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.719   2.037   0.874  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.336   1.901   0.545  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.186   1.248   0.203  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.976   1.883   0.255  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.242  -0.071  -0.201  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.033  -0.801  -0.574  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.141  -1.992  -0.931  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.796  -0.169  -0.526  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.667  -0.881  -0.884  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.226  -0.218  -1.943  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.347  -0.937  -1.214  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.331  -2.399  -1.591  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.676  -0.317  -1.239  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.515  -0.808  -0.061  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.642   0.208  -0.072  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.207   0.428   1.296  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.717  -0.375  -0.999  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.069   1.471  -0.683  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.587   1.156  -0.943  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.857   1.448   0.330  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.625   2.827   0.374  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.589   0.712   0.526  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.309   0.676   2.035  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.869  -0.002   2.302  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.552  -0.687   0.036  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.647  -1.678   1.011  0.00  0.00           O+0
HETATM   32  H   UNK     0       5.088  -2.780   0.026  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.299  -2.294  -1.694  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.709  -2.396  -0.595  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.614   1.560   0.833  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.297   2.940   0.863  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.906   2.843   0.545  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.819  -1.937  -1.194  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.046  -0.576  -2.970  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.254   0.873  -1.879  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.670  -2.600  -2.461  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.071  -3.060  -0.733  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.355  -2.679  -1.913  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.164  -0.485  -2.195  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.867  -1.831  -0.207  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.880  -0.739   0.833  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.654  -0.133   2.090  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.142   1.502   1.580  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.300   0.157   1.353  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.715  -1.467  -0.821  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.712   0.022  -0.752  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.428  -0.202  -2.056  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.583   1.667  -1.641  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.151   2.332   0.030  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.215   1.695  -1.819  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.549   1.241   1.197  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.382   3.349   0.010  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.244   1.350   0.107  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.174   1.727   2.399  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.196   0.241   2.520  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.785  -0.401   3.192  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.135  -2.311   0.982  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5   35                                                       
CONECT    7    5    8   36                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   37                                                       
CONECT   10    8   11    2                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   30   38                                             
CONECT   15   14   16   39   40                                             
CONECT   16   15   17   18   30                                             
CONECT   17   16   41   42   43                                             
CONECT   18   16   19   24   44                                             
CONECT   19   18   20   45   46                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20   47   48   49                                             
CONECT   22   20   50   51   52                                             
CONECT   23   20   24   53   54                                             
CONECT   24   23   25   18   55                                             
CONECT   25   24   26   27   56                                             
CONECT   26   25   57                                                       
CONECT   27   25   28   30   58                                             
CONECT   28   27   29   59   60                                             
CONECT   29   28   61                                                       
CONECT   30   27   31   14   16                                             
CONECT   31   30   62                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    9                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   31                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

RDKit          3D

62 65  0  0  0  0  0  0  0  0999 V2000
    5.6257   -2.0768   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.6763   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -0.0063    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2063   -0.8037    0.0483 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    1.2936    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193    2.0370    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    1.9005    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    1.2484    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.8834    0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420   -0.0712   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -0.8009   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -1.9919   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.1687   -0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -0.8814   -0.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2260   -0.2176   -1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.9368   -1.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3307   -2.3988   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761   -0.3167   -1.2394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5146   -0.8081   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420    0.2083   -0.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2073    0.4278    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171   -0.3748   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685    1.4708   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    1.1560   -0.9430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8565    1.4485    0.3300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6248    2.8269    0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.7115    0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3092    0.6763    2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -0.0016    2.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.6872    0.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6468   -1.6780    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -2.7798    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -2.2938   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091   -2.3963   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6135    1.5600    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    2.9400    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    2.8428    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -1.9369   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.5762   -2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    0.8734   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -2.5997   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -3.0603   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -2.6789   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -0.4854   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666   -1.8311   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -0.7387    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535   -0.1331    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    1.5018    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3004    0.1570    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -1.4669   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7122    0.0224   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -0.2019   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    1.6668   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    2.3321    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    1.6949   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    1.2414    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    3.3485    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    1.3496    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737    1.7269    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    0.2411    2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -0.4011    3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -2.3110    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  1
 10  2  1  0
 30 14  1  0
 30 16  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 14 38  1  6
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  6
 25 56  1  1
 26 57  1  0
 27 58  1  6
 28 59  1  0
 28 60  1  0
 29 61  1  0
 31 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,2AR,3R,4S,4ar,7as,7BR)-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoic acid	Generator

Chemical Formula

C₂₃H₃₁ClO₇

Average Mass

454.9400 Da

Monoisotopic Mass

454.17583 Da

IUPAC Name

(2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate

Traditional Name

(2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-octahydrocyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate

CAS Registry Number

Not Available

SMILES

CC1=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4[C@H](O)[C@@H](CO)[C@]23O)C(O)=CC(O)=C1Cl

InChI Identifier

InChI=1S/C23H31ClO7/c1-10-17(14(26)5-15(27)18(10)24)20(29)31-16-8-22(4)12-7-21(2,3)6-11(12)19(28)13(9-25)23(16,22)30/h5,11-13,16,19,25-28,30H,6-9H2,1-4H3/t11-,12+,13-,16-,19+,22-,23+/m1/s1

InChI Key

DEMXZQWBLZZLIK-NROMFKPGSA-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
Armillaria mellea	NPAtlas	26035099

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	2.41	ALOGPS
logP	3.56	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.35 m³·mol⁻¹	ChemAxon
Polarizability	47.94 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA006023

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440931

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58480815

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Melleolide Q (NP0014229)

MOL for NP0014229 (Melleolide Q)

3D MOL for NP0014229 (Melleolide Q)

3D SDF for NP0014229 (Melleolide Q)

3D-SDF for NP0014229 (Melleolide Q)

PDB for NP0014229 (Melleolide Q)

3D PDB for NP0014229 (Melleolide Q)

SMILES for NP0014229 (Melleolide Q)

INCHI for NP0014229 (Melleolide Q)

Structure for NP0014229 (Melleolide Q)

3D Structure for NP0014229 (Melleolide Q)