NP-MRD: Showing NP-Card for 10-hydroxy-5'-methoxy-6'-chloroarmillane (NP0012912)

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Record Information

Version

2.0

Created at

2021-01-05 22:27:00 UTC

Updated at

2021-07-15 17:13:04 UTC

NP-MRD ID

NP0012912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-hydroxy-5'-methoxy-6'-chloroarmillane

Provided By

NPAtlas

Description

10-hydroxy-5'-methoxy-6'-chloroarmillane is found in Armillaria and Armillaria sp.. 10-hydroxy-5'-methoxy-6'-chloroarmillane was first documented in 2014 (PMID: 24906293). Based on a literature review very few articles have been published on 10-hydroxy-5'-methoxy-6'-chloroarmillane.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119313D          

 66 69  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242119313D          

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   -4.1308   -1.7841   -2.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8446    1.4221   -3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    0.0934   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    2.5798   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    2.2301    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    3.5321   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5801    0.6866   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    1.1114   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -0.5913   -1.1660 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
  3  4  2  0  0  0  0
  4  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32  3  1  0  0  0  0
 28 11  1  0  0  0  0
 28 13  1  0  0  0  0
 21 15  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 37  1  0  0  0  0
  6 38  1  0  0  0  0
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 20 53  1  0  0  0  0
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 29 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)O[C@]2([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])[C@@]([H])(O[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(=C(Cl)C(OC([H])([H])[H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H33ClO8/c1-10-16(13(27)6-14(32-5)18(10)25)21(30)33-15-8-23(4)17-11(7-22(2,3)20(17)29)19(28)12(9-26)24(15,23)31/h6,11-12,15,17,19-20,26-29,31H,7-9H2,1-5H3/t11-,12-,15-,17-,19+,20-,23-,24+/m1/s1

> <INCHI_KEY>
LQTJAFFCCNXSBS-BMJVCCQBSA-N

> <FORMULA>
C24H33ClO8

> <MOLECULAR_WEIGHT>
484.97

> <EXACT_MASS>
484.1863957

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.829400635238486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.5563524799999997

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.14467790983819

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.325748990504751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6705968064783185

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
120.26919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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 32  3  1  0
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 28 13  1  0
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 31 65  1  0
 31 66  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       8.765   1.242   1.102  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.722   1.215   0.149  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.464   0.830   0.549  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.218   0.479   1.838  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.926   0.083   2.256  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.790  -0.250   3.574  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.900   0.050   1.349  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.558  -0.346   1.706  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.303  -0.676   2.888  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.505  -0.379   0.771  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.253  -0.778   1.226  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.359  -1.957   0.452  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.704  -1.286   0.768  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.158  -1.685   2.133  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.743  -1.463  -0.257  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.439  -0.955  -1.619  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.839  -0.839  -2.235  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.755  -0.489  -1.103  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.027  -1.331  -1.256  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.191   0.960  -1.116  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.033  -0.843   0.178  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.885   0.302   0.921  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.867   0.418  -1.568  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.361   0.707  -2.856  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.694   0.543  -0.626  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.418   2.047  -0.504  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.111   2.598  -1.753  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.947   0.015   0.735  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.393   0.995   1.599  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.176   0.412   0.040  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.134   0.409  -1.008  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.448   0.800  -0.360  0.00  0.00           C+0
HETATM   33 Cl   UNK     0       5.781   1.255  -2.014  0.00  0.00          Cl+0
HETATM   34  H   UNK     0       8.591   2.111   1.796  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.839   0.293   1.644  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.707   1.465   0.523  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.010   0.494   2.586  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.051  -0.547   4.125  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.214  -1.033   2.306  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.187  -1.886  -0.642  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.218  -2.932   0.917  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.270  -1.722   2.209  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.752  -1.048   2.942  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.797  -2.716   2.332  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.942  -2.571  -0.356  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.828  -1.665  -2.212  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.864   0.017  -2.954  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.131  -1.784  -2.743  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.345  -1.354  -2.315  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.872  -0.861  -0.691  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.870  -2.334  -0.819  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.726   1.546  -0.285  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.301   1.051  -0.928  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.959   1.386  -2.114  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.683  -1.561   0.743  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.618   0.354   1.594  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.608   1.184  -1.353  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.845   1.422  -3.296  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.174   0.093  -1.150  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.324   2.580  -0.139  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.376   2.230   0.246  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.426   3.532  -1.841  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.007   0.969   2.488  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.580   0.687  -1.996  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.307   1.111  -0.782  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.703  -0.591  -1.166  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   38                                                       
CONECT    7    5    8   30                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   28   39                                             
CONECT   12   11   13   40   41                                             
CONECT   13   12   14   15   28                                             
CONECT   14   13   42   43   44                                             
CONECT   15   13   16   21   45                                             
CONECT   16   15   17   23   46                                             
CONECT   17   16   18   47   48                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18   49   50   51                                             
CONECT   20   18   52   53   54                                             
CONECT   21   18   22   15   55                                             
CONECT   22   21   56                                                       
CONECT   23   16   24   25   57                                             
CONECT   24   23   58                                                       
CONECT   25   23   26   28   59                                             
CONECT   26   25   27   60   61                                             
CONECT   27   26   62                                                       
CONECT   28   25   29   11   13                                             
CONECT   29   28   63                                                       
CONECT   30    7   31   32                                                  
CONECT   31   30   64   65   66                                             
CONECT   32   30   33    3                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    4                                                            
CONECT   38    6                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   29                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

RDKit          3D

66 69  0  0  0  0  0  0  0  0999 V2000
    8.7648    1.2415    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7224    1.2151    0.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    0.8303    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185    0.4794    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    0.0826    2.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899   -0.2496    3.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.0495    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   -0.3463    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -0.6762    2.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.3791    0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -0.7779    1.2263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3593   -1.9572    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -1.2859    0.7680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1584   -1.6852    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.4627   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4388   -0.9550   -1.6186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8393   -0.8389   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551   -0.4890   -1.1035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0265   -1.3313   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    0.9604   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -0.8430    0.1776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8853    0.3019    0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.4175   -1.5680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3611    0.7065   -2.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942    0.5425   -0.6260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4175    2.0468   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    2.5982   -1.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    0.0147    0.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3927    0.9951    1.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.4123    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    0.4086   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479    0.8002   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805    1.2546   -2.0138 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    2.1112    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387    0.2930    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    1.4646    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104    0.4938    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -0.5474    4.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -1.0329    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -1.8855   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178   -2.9324    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -1.7221    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -1.0475    2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -2.7155    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -2.5710   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -1.6647   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.0169   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -1.7841   -2.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446   -1.3542   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8725   -0.8614   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697   -2.3337   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    1.5461   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011    1.0509   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587    1.3856   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -1.5614    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    0.3541    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    1.1837   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    1.4221   -3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    0.0934   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    2.5798   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    2.2301    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    3.5321   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069    0.9692    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801    0.6866   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    1.1114   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -0.5913   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 18 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  1
  7 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32  3  1  0
 28 11  1  0
 28 13  1  0
 21 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
 11 39  1  1
 12 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  6
 16 46  1  6
 17 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  1
 22 56  1  0
 23 57  1  1
 24 58  1  0
 25 59  1  6
 26 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₂₄H₃₃ClO₈

Average Mass

484.9700 Da

Monoisotopic Mass

484.18640 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@H]4[C@H](O)[C@@H](CO)[C@]23O)C(O)=C1

InChI Identifier

InChI=1S/C24H33ClO8/c1-10-16(13(27)6-14(32-5)18(10)25)21(30)33-15-8-23(4)17-11(7-22(2,3)20(17)29)19(28)12(9-26)24(15,23)31/h6,11-12,15,17,19-20,26-29,31H,7-9H2,1-5H3/t11-,12-,15-,17-,19+,20-,23-,24+/m1/s1

InChI Key

LQTJAFFCCNXSBS-BMJVCCQBSA-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	LOTUS Database	35616633
Armillaria sp.	NPAtlas	24906293

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.67	ALOGPS
logP	2.56	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.27 m³·mol⁻¹	ChemAxon
Polarizability	50.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017418

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129320496

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bohnert M, Nutzmann HW, Schroeckh V, Horn F, Dahse HM, Brakhage AA, Hoffmeister D: Cytotoxic and antifungal activities of melleolide antibiotics follow dissimilar structure-activity relationships. Phytochemistry. 2014 Sep;105:101-8. doi: 10.1016/j.phytochem.2014.05.009. Epub 2014 Jun 3. [PubMed:24906293 ]

Showing NP-Card for 10-hydroxy-5'-methoxy-6'-chloroarmillane (NP0012912)

MOL for NP0012912 (10-hydroxy-5'-methoxy-6'-chloroarmillane)

3D MOL for NP0012912 (10-hydroxy-5'-methoxy-6'-chloroarmillane)

3D SDF for NP0012912 (10-hydroxy-5'-methoxy-6'-chloroarmillane)

3D-SDF for NP0012912 (10-hydroxy-5'-methoxy-6'-chloroarmillane)

PDB for NP0012912 (10-hydroxy-5'-methoxy-6'-chloroarmillane)

3D PDB for NP0012912 (10-hydroxy-5'-methoxy-6'-chloroarmillane)

SMILES for NP0012912 (10-hydroxy-5'-methoxy-6'-chloroarmillane)

INCHI for NP0012912 (10-hydroxy-5'-methoxy-6'-chloroarmillane)

Structure for NP0012912 (10-hydroxy-5'-methoxy-6'-chloroarmillane)

3D Structure for NP0012912 (10-hydroxy-5'-methoxy-6'-chloroarmillane)