NP-MRD: Showing NP-Card for Espicufolin (NP0023307)

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Record Information

Version

2.0

Created at

2021-01-06 08:24:32 UTC

Updated at

2021-07-15 17:41:24 UTC

NP-MRD ID

NP0023307

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Espicufolin

Provided By

NPAtlas

Description

Espicufolin is found in Streptomyces sp. and Streptomyces sp. cu39. Espicufolin was first documented in 1996 (PMID: 8931733). Based on a literature review very few articles have been published on SCHEMBL17867259.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105413D          

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M  END

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 25 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023307

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C4OC(=C([H])C(=O)C4=C(C([H])=C3C(=O)C2=C([H])C([H])=C1[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O6/c1-3-10(2)16-8-15(25)17-11(9-23)7-13-19(22(17)28-16)21(27)18-12(20(13)26)5-4-6-14(18)24/h4-8,10,23-24H,3,9H2,1-2H3/t10-/m0/s1

> <INCHI_KEY>
HXAZTNIVBVVFJS-UHFFFAOYSA-N

> <FORMULA>
C22H18O6

> <MOLECULAR_WEIGHT>
378.38

> <EXACT_MASS>
378.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.2801801587419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butan-2-yl)-11-hydroxy-5-(hydroxymethyl)-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.7281623253333342

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.186591428176087

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.785646522415549

> <JCHEM_PKA_STRONGEST_BASIC>
-3.08110044634547

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
104.59359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-5-(hydroxymethyl)-2-(sec-butyl)-1-oxatetraphene-4,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    5.0321   -1.7872    1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758   -0.7123    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -1.2231    0.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0355   -1.6171   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.1541   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    1.0284   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    2.0250   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    3.1172   -1.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    1.7808   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    2.7464   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    4.0381   -1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    4.8007   -2.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    2.4716   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    1.2634   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    0.2907   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    0.5527   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -0.3531    0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.9777    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -1.8451    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -1.2341    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -2.4644    1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323   -3.4008    1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -2.7225    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972   -1.7972    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926   -0.5791    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -0.2861    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    0.9825   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    1.8376   -0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -2.7376    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182   -1.8817    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -1.4963    2.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876    0.2230    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -0.5296    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -2.1009    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -1.7207   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -2.5430   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -0.8207   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    1.2249   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151    4.6630   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    3.9539   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    4.5659   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    3.2194   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -4.2823    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -3.6874    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8525   -2.0156    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0997    0.1843   -0.0017 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17  5  1  0
 26 20  1  0
 16  9  1  0
 27 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  1
  4 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  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       5.032  -1.787   1.927  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.076  -0.712   1.504  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.207  -1.223   0.359  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.035  -1.617  -0.840  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.250  -0.154  -0.063  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.742   1.028  -0.568  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.866   2.025  -0.963  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.265   3.117  -1.428  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.515   1.781  -0.828  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.392   2.746  -1.209  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.073   4.038  -1.759  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.091   4.801  -2.049  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.756   2.472  -1.061  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.165   1.263  -0.547  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.271   0.291  -0.163  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.082   0.553  -0.305  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.963  -0.353   0.051  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.693  -0.978   0.376  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.824  -1.845   0.717  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.120  -1.234   0.517  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.492  -2.464   1.040  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.532  -3.401   1.407  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.841  -2.723   1.180  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.797  -1.797   0.817  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.393  -0.579   0.300  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.053  -0.286   0.145  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.587   0.983  -0.396  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.443   1.838  -0.731  0.00  0.00           O+0
HETATM   29  H   UNK     0       4.474  -2.738   2.049  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.918  -1.882   1.267  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.432  -1.496   2.927  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.588   0.223   1.235  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.386  -0.530   2.351  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.663  -2.101   0.739  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.092  -1.721  -0.592  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.633  -2.543  -1.305  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.953  -0.821  -1.629  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.801   1.225  -0.676  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.615   4.663  -1.021  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.579   3.954  -2.744  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.417   4.566  -2.975  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.460   3.219  -1.356  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.846  -4.282   1.782  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.115  -3.687   1.589  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.853  -2.016   0.934  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.100   0.184  -0.002  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4    5   34                                             
CONECT    4    3   35   36   37                                             
CONECT    5    3    6   17                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12   39   40                                             
CONECT   12   11   41                                                       
CONECT   13   10   14   42                                                  
CONECT   14   13   15   27                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17    9                                                  
CONECT   17   16    5                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   43                                                       
CONECT   23   21   24   44                                                  
CONECT   24   23   25   45                                                  
CONECT   25   24   26   46                                                  
CONECT   26   25   27   20                                                  
CONECT   27   26   28   14                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    6                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
    5.0321   -1.7872    1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758   -0.7123    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -1.2231    0.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0355   -1.6171   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.1541   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    1.0284   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    2.0250   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    3.1172   -1.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    1.7808   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    2.7464   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    4.0381   -1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    4.8007   -2.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    2.4716   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    1.2634   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    0.2907   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    0.5527   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -0.3531    0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.9777    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -1.8451    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -1.2341    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -2.4644    1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323   -3.4008    1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -2.7225    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972   -1.7972    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926   -0.5791    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -0.2861    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    0.9825   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    1.8376   -0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -2.7376    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182   -1.8817    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -1.4963    2.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876    0.2230    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -0.5296    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -2.1009    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -1.7207   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -2.5430   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -0.8207   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    1.2249   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151    4.6630   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    3.9539   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    4.5659   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    3.2194   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -4.2823    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -3.6874    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8525   -2.0156    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0997    0.1843   -0.0017 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17  5  1  0
 26 20  1  0
 16  9  1  0
 27 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  1
  4 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₁₈O₆

Average Mass

378.3800 Da

Monoisotopic Mass

378.11034 Da

IUPAC Name

2-(butan-2-yl)-11-hydroxy-5-(hydroxymethyl)-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

Traditional Name

11-hydroxy-5-(hydroxymethyl)-2-(sec-butyl)-1-oxatetraphene-4,7,12-trione

CAS Registry Number

Not Available

SMILES

CCC(C)C1=CC(=O)C2=C(CO)C=C3C(=O)C4=C(C(O)=CC=C4)C(=O)C3=C2O1

InChI Identifier

InChI=1S/C22H18O6/c1-3-10(2)16-8-15(25)17-11(9-23)7-13-19(22(17)28-16)21(27)18-12(20(13)26)5-4-6-14(18)24/h4-8,10,23-24H,3,9H2,1-2H3

InChI Key

HXAZTNIVBVVFJS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	8931733
Streptomyces sp. cu39	Bacteria	KNApSAcK

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Naphthopyranone
Naphthopyran
Chromone
Benzopyran
1-benzopyran
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Vinylogous acid
Heteroaromatic compound
Ketone
Organoheterocyclic compound
Oxacycle
Alcohol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.67	ALOGPS
logP	3.73	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.59 m³·mol⁻¹	ChemAxon
Polarizability	39.28 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

NPA007724

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8105275

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9929644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim JS, Shin-ya K, Eishima J, Furihata K, Seto H: A novel neuronal cell protecting substance, espicufolin, produced by Streptomyces sp. cu39. J Antibiot (Tokyo). 1996 Sep;49(9):947-8. doi: 10.7164/antibiotics.49.947. [PubMed:8931733 ]

Showing NP-Card for Espicufolin (NP0023307)

MOL for NP0023307 (Espicufolin)

3D MOL for NP0023307 (Espicufolin)

3D SDF for NP0023307 (Espicufolin)

3D-SDF for NP0023307 (Espicufolin)

PDB for NP0023307 (Espicufolin)

3D PDB for NP0023307 (Espicufolin)

SMILES for NP0023307 (Espicufolin)

INCHI for NP0023307 (Espicufolin)

Structure for NP0023307 (Espicufolin)

3D Structure for NP0023307 (Espicufolin)