NP-MRD: Showing NP-Card for Altromycin E (NP0061489)

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Record Information

Version

2.0

Created at

2022-04-28 06:16:05 UTC

Updated at

2022-04-28 06:16:05 UTC

NP-MRD ID

NP0061489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Altromycin E

Description

Methyl (2R)-2-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]-2-{2-[(2R,3S)-2,3-dimethyloxiran-2-yl]-11-hydroxy-9-[(2S,4S,5S,6R)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-(methylamino)oxan-2-yl]-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 E is found in AB 1246E-26 (NRRL 18371). Based on a literature review very few articles have been published on methyl (2R)-2-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]-2-{2-[(2R,3S)-2,3-dimethyloxiran-2-yl]-11-hydroxy-9-[(2S,4S,5S,6R)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-(methylamino)oxan-2-yl]-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208162D          

 64 71  0  0  1  0            999 V2000
   10.1660    1.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4361    0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8960    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8158    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559    1.6598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0859    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1955   -0.8348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9035   -1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6555    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    0.5684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0057    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2546   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4444   -3.1734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1744   -4.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -5.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -3.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6358   -2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -0.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9550    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -1.6055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4217   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2462    0.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7863    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  4  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 13 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 38 40  1  1  0  0  0
 37 41  1  6  0  0  0
 36 42  1  1  0  0  0
 42 43  1  0  0  0  0
 35 44  1  6  0  0  0
 33 45  1  6  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 30 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 29 53  1  0  0  0  0
 54 52  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  6  0  0  0
 54 58  1  6  0  0  0
 19 59  1  0  0  0  0
 10 60  1  1  0  0  0
 60 61  1  0  0  0  0
  2 62  1  1  0  0  0
 62 63  1  0  0  0  0
  1 64  1  1  0  0  0
M  END

     RDKit          3D

121128  0  0  0  0  0  0  0  0999 V2000
    6.1117   -2.5354   -2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219   -1.5965   -1.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258   -0.5596   -0.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2938    0.3202   -2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -1.2326   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.2608   -0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6229   -0.8488   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -2.1581   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -2.7187   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -4.0220   -1.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208162D          

 64 71  0  0  1  0            999 V2000
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 13 17  1  1  0  0  0
 17 18  2  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 38 40  1  1  0  0  0
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 36 42  1  1  0  0  0
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 60 61  1  0  0  0  0
  2 62  1  1  0  0  0
 62 63  1  0  0  0  0
  1 64  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@@]1(C)C[C@H](O[C@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O)[C@H](C)O1)C1=CC(O)=C2C(=O)C3=C4OC(=CC(=O)C4=C(C=C3C(=O)C2=C1)[C@H]([C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O)C(=O)OC)[C@]1(C)O[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C46H57NO17/c1-17-35(50)27(56-8)15-30(60-17)63-43-19(3)59-28(16-45(43,5)47-7)21-11-23-31(25(48)12-21)38(53)33-24(37(23)52)13-22(32-26(49)14-29(62-40(32)33)46(6)20(4)64-46)34(44(55)58-10)41-39(54)42(57-9)36(51)18(2)61-41/h11-14,17-20,27-28,30,34-36,39,41-43,47-48,50-51,54H,15-16H2,1-10H3/t17-,18-,19+,20-,27-,28-,30+,34+,35+,36-,39+,41+,42+,43+,45-,46+/m0/s1

> <INCHI_KEY>
IISVQPDVYGFQCS-PUJBSCMZSA-N

> <FORMULA>
C46H57NO17

> <MOLECULAR_WEIGHT>
895.952

> <EXACT_MASS>
895.362649379

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
94.04060102462262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]-2-{2-[(2R,3S)-2,3-dimethyloxiran-2-yl]-11-hydroxy-9-[(2S,4S,5S,6R)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-(methylamino)oxan-2-yl]-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}acetate

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.3840874700098011

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.386619292815112

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.582002875724429

> <JCHEM_PKA_STRONGEST_BASIC>
9.347169429067645

> <JCHEM_POLAR_SURFACE_AREA>
247.59999999999997

> <JCHEM_REFRACTIVITY>
224.8279

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(methyl [(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]({2-[(2R,3S)-2,3-dimethyloxiran-2-yl]-11-hydroxy-9-[(2S,4S,5S,6R)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-(methylamino)oxan-2-yl]-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      18.977   2.807   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.481   1.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.473   0.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.960   0.479   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.456   1.934   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.464   3.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.960   4.553   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.952  -0.685   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.440  -0.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.432  -1.558   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.753  -2.349   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.919  -1.267   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.415   0.188   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.424   1.352   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.936   1.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.944   2.225   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.879  -3.013   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.862   2.807   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.342  -2.140   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.854  -2.431   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -3.304   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.838  -4.760   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.830  -5.924   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -7.379   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.846  -7.670   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.854  -6.506   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.350  -5.051   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.366  -6.797   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.350  -9.125   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.326  -8.543   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.830  -9.998   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.683  -5.633   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.179  -3.013   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.683  -1.558   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.187  -4.178   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.699  -3.887   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.174  -0.743   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.342   1.934   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.326   3.680   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.646   4.875   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.195   3.437   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.390   2.465   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.671   4.429   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.383   3.680   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      12.882  -2.997   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      13.854  -4.192   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      20.993   1.061   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      22.001   2.225   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      19.985   3.971   0.000  0.00  0.00           O+0
CONECT    1    2    6   64                                                  
CONECT    2    1    3   62                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12   60                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15                                                            
CONECT   17   13   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   59                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   32                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   20   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30   53                                                  
CONECT   30   29   31   49                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   25                                                       
CONECT   33   31   34   45                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42   36   43                                                       
CONECT   43   42                                                            
CONECT   44   35                                                            
CONECT   45   33   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   30   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52   29                                                       
CONECT   54   52   55   56   58                                             
CONECT   55   54   56                                                       
CONECT   56   55   54   57                                                  
CONECT   57   56                                                            
CONECT   58   54                                                            
CONECT   59   19                                                            
CONECT   60   10   61                                                       
CONECT   61   60                                                            
CONECT   62    2   63                                                       
CONECT   63   62                                                            
CONECT   64    1                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R)-2-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]-2-{2-[(2R,3S)-2,3-dimethyloxiran-2-yl]-11-hydroxy-9-[(2S,4S,5S,6R)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-(methylamino)oxan-2-yl]-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}acetic acid	Generator

Chemical Formula

C₄₆H₅₇NO₁₇

Average Mass

895.9520 Da

Monoisotopic Mass

895.36265 Da

IUPAC Name

methyl (2R)-2-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]-2-{2-[(2R,3S)-2,3-dimethyloxiran-2-yl]-11-hydroxy-9-[(2S,4S,5S,6R)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-(methylamino)oxan-2-yl]-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}acetate

Traditional Name

(R)-(methyl [(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]({2-[(2R,3S)-2,3-dimethyloxiran-2-yl]-11-hydroxy-9-[(2S,4S,5S,6R)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-(methylamino)oxan-2-yl]-4,7,12-trioxo-1-oxatetraphen-5-yl})acetate)

CAS Registry Number

Not Available

SMILES

CN[C@@]1(C)C[C@H](O[C@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O)[C@H](C)O1)C1=CC(O)=C2C(=O)C3=C4OC(=CC(=O)C4=C(C=C3C(=O)C2=C1)[C@H]([C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O)C(=O)OC)[C@]1(C)O[C@H]1C

InChI Identifier

InChI=1S/C46H57NO17/c1-17-35(50)27(56-8)15-30(60-17)63-43-19(3)59-28(16-45(43,5)47-7)21-11-23-31(25(48)12-21)38(53)33-24(37(23)52)13-22(32-26(49)14-29(62-40(32)33)46(6)20(4)64-46)34(44(55)58-10)41-39(54)42(57-9)36(51)18(2)61-41/h11-14,17-20,27-28,30,34-36,39,41-43,47-48,50-51,54H,15-16H2,1-10H3/t17-,18-,19+,20-,27-,28-,30+,34+,35+,36-,39+,41+,42+,43+,45-,46+/m0/s1

InChI Key

IISVQPDVYGFQCS-PUJBSCMZSA-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
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Pyranone
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Methyl ester
Secondary alcohol
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Secondary amine
Monocarboxylic acid or derivatives
Ether
Oxirane
Secondary aliphatic amine
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	2.41	ALOGPS
logP	1.38	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.58	ChemAxon
pKa (Strongest Basic)	9.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	247.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	224.83 m³·mol⁻¹	ChemAxon
Polarizability	94.04 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

162962387

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Altromycin E (NP0061489)

MOL for NP0061489 (Altromycin E)

3D MOL for NP0061489 (Altromycin E)

3D SDF for NP0061489 (Altromycin E)

3D-SDF for NP0061489 (Altromycin E)

PDB for NP0061489 (Altromycin E)

3D PDB for NP0061489 (Altromycin E)

SMILES for NP0061489 (Altromycin E)

INCHI for NP0061489 (Altromycin E)

Structure for NP0061489 (Altromycin E)

3D Structure for NP0061489 (Altromycin E)