NP-MRD: Showing NP-Card for Globosumoside A (NP0011015)

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Record Information

Version

2.0

Created at

2021-01-05 20:47:37 UTC

Updated at

2021-07-15 17:07:44 UTC

NP-MRD ID

NP0011015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Globosumoside A

Provided By

NPAtlas

Description

Globosumoside A is found in Chaetomium elatum. Globosumoside A was first documented in 2012 (PMID: 22890540). Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107433D          

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M  END

     RDKit          3D

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  Mrv1652306242107433D          

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  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 37  1  0  0  0  0
 15 38  1  1  0  0  0
 17 39  1  1  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  6  0  0  0
 21 44  1  0  0  0  0
 22 45  1  1  0  0  0
 23 46  1  0  0  0  0
 24 47  1  6  0  0  0
 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011015

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H23ClO8/c1-3-4-7-11(17)9(23-2)5-8(19)15(7)25-16-14(22)13(21)12(20)10(6-18)24-16/h5,10,12-14,16,18-22H,3-4,6H2,1-2H3/t10-,12-,13+,14-,16+/m1/s1

> <INCHI_KEY>
NZOUJQOVHXKKCG-WPEGABGTSA-N

> <FORMULA>
C16H23ClO8

> <MOLECULAR_WEIGHT>
378.8

> <EXACT_MASS>
378.1081454

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32384979971273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.946979209333334

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200843492741004

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.432177364882751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923561091816

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
87.67540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    2.6833   -2.0640   -3.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -1.4171   -2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -0.2289   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.2676   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    0.9865   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    1.3585   -1.7892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    1.4026    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    2.1052    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    2.6018    2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    1.1047    1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    0.4039    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.1251    2.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -0.0171    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.6905    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -0.2479    0.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0682   -1.1495    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915   -0.6343    1.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0773   -1.6747    1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183   -2.8501    1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944   -0.3512   -0.0910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3099    0.1837    0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964    0.6266   -0.8893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8886    0.9835   -2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    0.0223   -1.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2059    0.9850   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -2.6476   -3.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -1.3406   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -2.8135   -3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -1.0873   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -2.1707   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -0.5964   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.5544   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    3.1718    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279    1.7729    2.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060    3.2661    2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    1.4258    2.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.3886    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    0.7456    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    0.3001    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -1.8940    2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -1.2733    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -2.7402    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152   -1.2847   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669    1.1069    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5178   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    1.9317   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -0.8623   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535    1.4743   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  4  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 15 38  1  1
 17 39  1  1
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  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       2.683  -2.064  -3.506  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.747  -1.417  -2.165  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.781  -0.229  -2.032  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.011   0.268  -0.629  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.190   0.987  -0.408  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       4.213   1.359  -1.789  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       3.524   1.403   0.857  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.697   2.105   1.008  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.189   2.602   2.216  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.686   1.105   1.900  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.520   0.404   1.722  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.702   0.125   2.811  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.183  -0.017   0.428  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.030  -0.691   0.254  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.296  -0.248   0.179  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.068  -1.149   0.895  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.292  -0.634   1.179  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.077  -1.675   1.981  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.218  -2.850   1.231  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.094  -0.351  -0.091  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.310   0.184   0.332  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.296   0.627  -0.889  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.889   0.984  -2.089  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.901   0.022  -1.130  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.206   0.985  -1.889  0.00  0.00           O+0
HETATM   26  H   UNK     0       3.618  -2.648  -3.650  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.610  -1.341  -4.343  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.847  -2.813  -3.577  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.733  -1.087  -1.872  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.333  -2.171  -1.430  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.773  -0.596  -2.208  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.054   0.554  -2.729  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.120   3.172   2.021  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.328   1.773   2.933  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.406   3.266   2.656  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.938   1.426   2.907  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.150  -0.389   2.686  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.298   0.746   0.733  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.196   0.300   1.739  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.589  -1.894   2.950  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.091  -1.273   2.208  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.022  -2.740   0.674  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.315  -1.285  -0.635  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.267   1.107   0.629  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.103   1.518  -0.227  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.638   1.932  -2.263  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.046  -0.862  -1.772  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.554   1.474  -1.302  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   29   30                                             
CONECT    3    2    4   31   32                                             
CONECT    4    3    5   13                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   33   34   35                                             
CONECT   10    7   11   36                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   37                                                       
CONECT   13   11   14    4                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24   38                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   20   39                                             
CONECT   18   17   19   40   41                                             
CONECT   19   18   42                                                       
CONECT   20   17   21   22   43                                             
CONECT   21   20   44                                                       
CONECT   22   20   23   24   45                                             
CONECT   23   22   46                                                       
CONECT   24   22   25   15   47                                             
CONECT   25   24   48                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   15                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
    2.6833   -2.0640   -3.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -1.4171   -2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -0.2289   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.2676   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    0.9865   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    1.3585   -1.7892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    1.4026    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    2.1052    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    2.6018    2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    1.1047    1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    0.4039    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.1251    2.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -0.0171    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.6905    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -0.2479    0.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0682   -1.1495    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915   -0.6343    1.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0773   -1.6747    1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183   -2.8501    1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944   -0.3512   -0.0910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3099    0.1837    0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964    0.6266   -0.8893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8886    0.9835   -2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    0.0223   -1.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2059    0.9850   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -2.6476   -3.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -1.3406   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -2.8135   -3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -1.0873   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -2.1707   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -0.5964   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.5544   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    3.1718    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279    1.7729    2.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060    3.2661    2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    1.4258    2.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.3886    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    0.7456    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    0.3001    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -1.8940    2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -1.2733    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -2.7402    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152   -1.2847   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669    1.1069    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5178   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    1.9317   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -0.8623   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535    1.4743   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  4  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 15 38  1  1
 17 39  1  1
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₆H₂₃ClO₈

Average Mass

378.8000 Da

Monoisotopic Mass

378.10815 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CCCC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=CC(OC)=C1Cl

InChI Identifier

InChI=1S/C16H23ClO8/c1-3-4-7-11(17)9(23-2)5-8(19)15(7)25-16-14(22)13(21)12(20)10(6-18)24-16/h5,10,12-14,16,18-22H,3-4,6H2,1-2H3/t10-,12-,13+,14-,16+/m1/s1

InChI Key

NZOUJQOVHXKKCG-WPEGABGTSA-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
Chaetomium elatum	NPAtlas	22890540

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	0.58	ALOGPS
logP	0.95	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.68 m³·mol⁻¹	ChemAxon
Polarizability	37.32 Å³	ChemAxon
Number of Rings	2	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

NPA018039

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588116

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen GD, Li YJ, Gao H, Chen Y, Li XX, Li J, Guo LD, Cen YZ, Yao XS: New azaphilones and chlorinated phenolic glycosides from Chaetomium elatum with caspase-3 inhibitory activity. Planta Med. 2012 Oct;78(15):1683-9. doi: 10.1055/s-0032-1315211. Epub 2012 Aug 13. [PubMed:22890540 ]

Showing NP-Card for Globosumoside A (NP0011015)

MOL for NP0011015 (Globosumoside A)

3D MOL for NP0011015 (Globosumoside A)

3D SDF for NP0011015 (Globosumoside A)

3D-SDF for NP0011015 (Globosumoside A)

PDB for NP0011015 (Globosumoside A)

3D PDB for NP0011015 (Globosumoside A)

SMILES for NP0011015 (Globosumoside A)

INCHI for NP0011015 (Globosumoside A)

Structure for NP0011015 (Globosumoside A)

3D Structure for NP0011015 (Globosumoside A)