NP-MRD: Showing NP-Card for Accramycin A (NP0020598)

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Record Information

Version

2.0

Created at

2021-01-06 05:59:56 UTC

Updated at

2024-09-03 04:17:30 UTC

NP-MRD ID

NP0020598

Natural Product DOI

https://doi.org/10.57994/1058

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Accramycin A

Provided By

NPAtlas

Description

Accramycin A is found in Streptomyces sp. MA37. Accramycin A was first documented in 2019 (PMID: 31533358). Based on a literature review very few articles have been published on Accramycin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


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    4.6601   -1.7348   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5757   -0.2205   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1611    2.4444    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    6.7722    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  9 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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  7 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36  3  1  0  0  0  0
 20  8  1  0  0  0  0
 30 23  1  0  0  0  0
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  1 37  1  0  0  0  0
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 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C(=C1C1=C([H])C(OC([H])([H])[H])=C([H])C2=C([H])C3=C(C(=O)C4=C(O[H])C([H])=C(C([H])=C4C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(O[H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H28O6/c1-14-7-20-26(22(31)8-14)29(34)27-21(30(20,3)4)11-16-10-18(36-6)12-19(25(16)28(27)33)24-15(2)9-17(35-5)13-23(24)32/h7-13,31-33H,1-6H3

> <INCHI_KEY>
YZWLXRJGOMYYFA-UHFFFAOYSA-N

> <FORMULA>
C30H28O6

> <MOLECULAR_WEIGHT>
484.548

> <EXACT_MASS>
484.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
53.94204021677558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dihydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-9-methoxy-2,12,12-trimethyl-5,12-dihydrotetracen-5-one

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
7.8757196816666655

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.658807229198471

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.071330142283198

> <JCHEM_PKA_STRONGEST_BASIC>
-4.532920606231342

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
150.3687

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dihydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-9-methoxy-2,12,12-trimethyltetracen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 68  0  0  0  0  0  0  0  0999 V2000
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    5.0231   -2.5199    1.3155 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
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 34 36  2  0
 36  3  1  0
 20  8  1  0
 30 23  1  0
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 31 16  1  0
  1 37  1  0
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 35 63  1  0
 36 64  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       6.230  -4.139  -0.031  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.714  -3.344  -1.052  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.909  -2.221  -0.806  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.421  -1.463  -1.850  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.634  -0.371  -1.539  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.119   0.434  -2.698  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.335  -0.031  -0.241  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.500   1.133   0.028  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.095   2.370   0.198  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.358   3.507   0.455  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.928   4.745   0.627  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.127   5.881   0.889  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.002   3.365   0.536  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.388   2.119   0.365  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.971   2.018   0.453  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.654   0.798   0.293  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.892  -0.306   0.041  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.497  -0.242  -0.057  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.333  -1.269  -0.302  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.129   1.006   0.113  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.524  -1.613  -0.128  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.840  -2.614  -0.357  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.992  -1.675  -0.013  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.602  -2.931  -0.161  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.955  -4.095  -0.413  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.008  -2.988  -0.037  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.766  -1.880   0.217  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.255  -2.004   0.339  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.117  -0.682   0.352  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.729  -0.544   0.242  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.111   0.774   0.392  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.748   1.793  -0.543  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.475   1.247   1.813  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.836  -0.806   0.775  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.560  -0.503   2.120  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.625  -1.904   0.512  0.00  0.00           C+0
HETATM   37  H   UNK     0       5.457  -4.423   0.724  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.618  -5.083  -0.439  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.006  -3.579   0.542  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.660  -1.735  -2.869  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.961   0.961  -3.166  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.576  -0.221  -3.418  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.378   1.147  -2.293  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.161   2.444   0.129  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.707   6.772   1.125  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.436   5.592   1.731  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.459   6.021  -0.002  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.338   4.193   0.732  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.605   2.878   0.653  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.181  -2.199  -0.453  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.031  -4.290  -0.534  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.462  -3.953  -0.152  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.454  -2.890   0.970  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.752  -2.031  -0.635  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.664  -1.130   0.910  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.689   0.188   0.552  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.752   2.762  -0.032  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.214   1.804  -1.516  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.786   1.484  -0.708  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.566   1.228   1.968  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.029   2.220   2.035  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.042   0.499   2.524  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.985   0.297   2.323  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.023  -2.520   1.315  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   41   42   43                                             
CONECT    7    5    8   34                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   44                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   45   46   47                                             
CONECT   13   10   14   48                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   49                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   50                                                       
CONECT   20   18    8   14                                                  
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   30                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   51                                                       
CONECT   26   24   27   52                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   53   54   55                                             
CONECT   29   27   30   56                                                  
CONECT   30   29   31   23                                                  
CONECT   31   30   32   33   16                                             
CONECT   32   31   57   58   59                                             
CONECT   33   31   60   61   62                                             
CONECT   34    7   35   36                                                  
CONECT   35   34   63                                                       
CONECT   36   34    3   64                                                  
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    9                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   19                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   28                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   32                                                            
CONECT   58   32                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   33                                                            
CONECT   62   33                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

RDKit          3D

64 68  0  0  0  0  0  0  0  0999 V2000
    6.2300   -4.1395   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -3.3435   -1.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -2.2208   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -1.4634   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -0.3706   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.4338   -2.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -0.0311   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.1325    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    2.3699    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    3.5066    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    4.7453    0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    5.8809    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    3.3655    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    2.1187    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    2.0183    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    0.7977    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -0.3058    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -0.2421   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -1.2688   -0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    1.0056    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -1.6133   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -2.6138   -0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   -1.6750   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -2.9311   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -4.0949   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -2.9876   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655   -1.8799    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545   -2.0036    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171   -0.6823    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -0.5438    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.7740    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    1.7928   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    1.2467    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -0.8063    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -0.5028    2.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -1.9043    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568   -4.4228    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181   -5.0827   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -3.5788    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -1.7348   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.9607   -3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -0.2205   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    1.1468   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    2.4444    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    6.7722    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    5.5918    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    6.0206   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    4.1928    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    2.8777    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -2.1992   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -4.2897   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616   -3.9531   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4536   -2.8895    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7522   -2.0310   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6643   -1.1299    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6894    0.1882    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    2.7617   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.8038   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862    1.4838   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661    1.2277    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    2.2200    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    0.4993    2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    0.2965    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -2.5199    1.3155 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  7 34  1  0
 34 35  1  0
 34 36  2  0
 36  3  1  0
 20  8  1  0
 30 23  1  0
 20 14  1  0
 31 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 19 50  1  0
 25 51  1  0
 26 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  1  0
 33 62  1  0
 35 63  1  0
 36 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈O₆

Average Mass

484.5480 Da

Monoisotopic Mass

484.18859 Da

IUPAC Name

4,6-dihydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-9-methoxy-2,12,12-trimethyl-5,12-dihydrotetracen-5-one

Traditional Name

4,6-dihydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-9-methoxy-2,12,12-trimethyltetracen-5-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C(C)=C1)C1=CC(OC)=CC2=CC3=C(C(O)=C12)C(=O)C1=C(C=C(C)C=C1O)C3(C)C

InChI Identifier

InChI=1S/C30H28O6/c1-14-7-20-26(22(31)8-14)29(34)27-21(30(20,3)4)11-16-10-18(36-6)12-19(25(16)28(27)33)24-15(2)9-17(35-5)13-23(24)32/h7-13,31-33H,1-6H3

InChI Key

YZWLXRJGOMYYFA-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2024-05-09	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-08	View Spectrum

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
sp. MA37		Not Available
Streptomyces sp. MA37	NPAtlas	31533358

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	5.56	ALOGPS
logP	7.88	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	150.37 m³·mol⁻¹	ChemAxon
Polarizability	53.94 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA026185

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maglangit F, Fang Q, Leman V, Soldatou S, Ebel R, Kyeremeh K, Deng H: Accramycin A, a New Aromatic Polyketide, from the Soil Bacterium, Streptomyces sp. MA37. Molecules. 2019 Sep 17;24(18). pii: molecules24183384. doi: 10.3390/molecules24183384. [PubMed:31533358 ]

Showing NP-Card for Accramycin A (NP0020598)

MOL for NP0020598 (Accramycin A)

3D MOL for NP0020598 (Accramycin A)

3D SDF for NP0020598 (Accramycin A)

3D-SDF for NP0020598 (Accramycin A)

PDB for NP0020598 (Accramycin A)

3D PDB for NP0020598 (Accramycin A)

SMILES for NP0020598 (Accramycin A)

INCHI for NP0020598 (Accramycin A)

Structure for NP0020598 (Accramycin A)

3D Structure for NP0020598 (Accramycin A)