NP-MRD: Showing NP-Card for Altromycin F (NP0061490)

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Record Information

Version

2.0

Created at

2022-04-28 06:16:08 UTC

Updated at

2022-04-28 06:16:08 UTC

NP-MRD ID

NP0061490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Altromycin F

Description

Methyl (2S)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]-2-{10-[(2R,4S,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]-2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}acetate belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Altromycin F is found in AB 1246E-26 (NRRL 18371). Based on a literature review very few articles have been published on methyl (2S)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]-2-{10-[(2R,4S,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]-2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208162D          

 65 72  0  0  1  0            999 V2000
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6048    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3373    1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  1  0  0  0
 21 25  1  1  0  0  0
 20 26  1  6  0  0  0
 26 27  1  0  0  0  0
 19 28  1  1  0  0  0
 17 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 13 37  1  0  0  0  0
 38 36  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 41  1  1  0  0  0
 38 42  1  1  0  0  0
  3 43  1  0  0  0  0
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 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 49 48  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 53 55  1  1  0  0  0
 55 56  1  0  0  0  0
 52 57  1  1  0  0  0
 51 58  1  1  0  0  0
 47 59  1  0  0  0  0
 59 60  1  0  0  0  0
 44 60  1  0  0  0  0
 59 61  1  6  0  0  0
 46 62  1  6  0  0  0
 46 63  1  1  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
M  END

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282208162D          

 65 72  0  0  1  0            999 V2000
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  9 16  2  0  0  0  0
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  3 43  1  0  0  0  0
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 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@@H](O[C@H]2[C@@H](C)O[C@H](C[C@]2(C)N(C)C)C2=CC=C3C(=O)C4=CC([C@@H]([C@H]5O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]5O)C(=O)OC)=C5C(=O)C=C(OC5=C4C(=O)C3=C2O)[C@@]2(C)O[C@@H]2C)O[C@@H](C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H59NO17/c1-18-35(50)27(57-9)16-30(61-18)64-44-20(3)60-28(17-46(44,5)48(7)8)22-12-13-23-32(38(22)53)39(54)33-25(37(23)52)14-24(31-26(49)15-29(63-41(31)33)47(6)21(4)65-47)34(45(56)59-11)42-40(55)43(58-10)36(51)19(2)62-42/h12-15,18-21,27-28,30,34-36,40,42-44,50-51,53,55H,16-17H2,1-11H3/t18-,19+,20+,21+,27-,28+,30+,34-,35+,36-,40+,42+,43+,44-,46-,47-/m0/s1

> <INCHI_KEY>
GCSUFJBMYLHGSO-YGIPRAMOSA-N

> <FORMULA>
C47H59NO17

> <MOLECULAR_WEIGHT>
909.979

> <EXACT_MASS>
909.378299444

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
95.77835665902421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]-2-{10-[(2R,4S,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]-2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}acetate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
1.968385791059938

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.386467856539031

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.171778483334433

> <JCHEM_PKA_STRONGEST_BASIC>
8.071997554014537

> <JCHEM_POLAR_SURFACE_AREA>
238.80999999999997

> <JCHEM_REFRACTIVITY>
230.12259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-(methyl [(2R,3R,4R,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]({10-[(2R,4S,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]-2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl})acetate)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.879  -3.013   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.862   2.807   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.342  -2.140   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.854  -2.431   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -3.304   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.179  -3.013   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.187  -4.178   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.699  -3.887   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.203  -2.431   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.195  -1.267   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.683  -1.558   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.699   0.188   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.715  -2.140   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.707  -5.051   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.219  -4.760   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.683  -5.633   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.838  -4.760   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.830  -5.924   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.350  -5.051   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.854  -6.506   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.174  -0.743   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.342   1.934   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.326   3.680   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.646   4.875   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.195   3.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.390   2.465   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.671   4.429   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.383   3.680   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.407   3.098   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.919   2.807   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.928   3.971   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.424   5.427   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.432   6.591   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.928   8.046   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.415   8.337   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.911   9.792   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.919  10.956   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.432  10.665   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.936   9.210   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.440  11.829   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      13.936  13.284   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      11.415  12.411   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.399  10.083   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.911   5.718   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.903   4.553   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      10.407   7.173   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.399   4.424   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      14.126   3.004   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      15.563   3.559   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.888   1.483   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   44                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   37                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15    9                                                       
CONECT   17   15   18   29                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22                                                            
CONECT   25   21                                                            
CONECT   26   20   27                                                       
CONECT   27   26                                                            
CONECT   28   19                                                            
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   14   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   13                                                       
CONECT   38   36   39   40   42                                             
CONECT   39   38   40                                                       
CONECT   40   39   38   41                                                  
CONECT   41   40                                                            
CONECT   42   38                                                            
CONECT   43    3                                                            
CONECT   44    2   45   60                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   62   63                                             
CONECT   47   46   48   59                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   58                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   52                                                            
CONECT   58   51                                                            
CONECT   59   47   60   61                                                  
CONECT   60   59   44                                                       
CONECT   61   59                                                            
CONECT   62   46                                                            
CONECT   63   46   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2S)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]-2-{10-[(2R,4S,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]-2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}acetic acid	Generator

Chemical Formula

C₄₇H₅₉NO₁₇

Average Mass

909.9790 Da

Monoisotopic Mass

909.37830 Da

IUPAC Name

methyl (2S)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]-2-{10-[(2R,4S,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]-2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}acetate

Traditional Name

(S)-(methyl [(2R,3R,4R,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]({10-[(2R,4S,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]-2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl})acetate)

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@@H](O[C@H]2[C@@H](C)O[C@H](C[C@]2(C)N(C)C)C2=CC=C3C(=O)C4=CC([C@@H]([C@H]5O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]5O)C(=O)OC)=C5C(=O)C=C(OC5=C4C(=O)C3=C2O)[C@@]2(C)O[C@@H]2C)O[C@@H](C)[C@H]1O

InChI Identifier

InChI=1S/C47H59NO17/c1-18-35(50)27(57-9)16-30(61-18)64-44-20(3)60-28(17-46(44,5)48(7)8)22-12-13-23-32(38(22)53)39(54)33-25(37(23)52)14-24(31-26(49)15-29(63-41(31)33)47(6)21(4)65-47)34(45(56)59-11)42-40(55)43(58-10)36(51)19(2)62-42/h12-15,18-21,27-28,30,34-36,40,42-44,50-51,53,55H,16-17H2,1-11H3/t18-,19+,20+,21+,27-,28+,30+,34-,35+,36-,40+,42+,43+,44-,46-,47-/m0/s1

InChI Key

GCSUFJBMYLHGSO-YGIPRAMOSA-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
AB 1246E-26 (NRRL 18371)	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
Anthraquinone
9,10-anthraquinone
Anthracene
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Pyranone
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Methyl ester
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	2.73	ALOGPS
logP	1.97	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.17	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	238.81 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	230.12 m³·mol⁻¹	ChemAxon
Polarizability	95.78 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

162872111

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Altromycin F (NP0061490)

MOL for NP0061490 (Altromycin F)

3D MOL for NP0061490 (Altromycin F)

3D SDF for NP0061490 (Altromycin F)

3D-SDF for NP0061490 (Altromycin F)

PDB for NP0061490 (Altromycin F)

3D PDB for NP0061490 (Altromycin F)

SMILES for NP0061490 (Altromycin F)

INCHI for NP0061490 (Altromycin F)

Structure for NP0061490 (Altromycin F)

3D Structure for NP0061490 (Altromycin F)