NP-MRD: Showing NP-Card for Antibiotic X 5108 (NP0062310)

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Record Information

Version

2.0

Created at

2022-04-28 07:00:01 UTC

Updated at

2022-04-28 07:00:01 UTC

NP-MRD ID

NP0062310

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic X 5108

Description

(2R)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]butanimidic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Antibiotic X 5108 is found in Streptomyces goldeniensis and Streptomyces goldiniensis var. goldiniensis. Based on a literature review very few articles have been published on (2R)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209002D          

 58 60  0  0  1  0            999 V2000
   -5.0328  -12.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190  -12.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791  -13.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117  -12.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580  -13.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979  -12.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305  -11.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167  -10.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493  -10.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -9.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -8.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -8.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6688   -7.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4972   -6.8856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6768   -6.7993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2643   -6.0848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6768   -5.3704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2643   -4.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -4.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -3.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -3.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -3.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -3.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -1.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -2.5125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8290   -0.9856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2362   -1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3177   -2.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002   -2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7883   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    0.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -1.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -3.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -3.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -3.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -5.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -4.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -6.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -7.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -6.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -8.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516  -11.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6140  -14.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002  -13.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539  -13.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392  -14.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  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
 10 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  6  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  0  0  0  0
 29 40  1  6  0  0  0
 28 41  1  6  0  0  0
 27 42  1  1  0  0  0
 26 43  1  0  0  0  0
 43 44  1  0  0  0  0
 18 45  1  0  0  0  0
 17 46  1  6  0  0  0
 46 47  1  0  0  0  0
 16 48  1  1  0  0  0
 15 49  1  0  0  0  0
 12 49  1  0  0  0  0
 14 50  1  6  0  0  0
 13 51  1  6  0  0  0
  6 52  1  0  0  0  0
  3 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
  1 56  1  0  0  0  0
 56 57  1  0  0  0  0
 53 58  1  0  0  0  0
M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
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   -8.9892   -1.5257    1.4743 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.1019   -0.2034    2.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4025    1.5563    0.8714 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.1510    2.1468    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819    2.6783    2.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6568    2.6256    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    1.9853    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    1.9583   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3928   -0.0211    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0432    0.1965    2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4327    0.4739    2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8749   -0.0765   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282209002D          

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M  END
> <DATABASE_ID>
NP0062310

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C(=O)NC\C=C\C=C(/C)[C@@H](OC)[C@@H](C)[C@@H]1O[C@@H](\C=C\C=C\C=C(/C)C(=O)C2=C(O)C=CN(C)C2=O)[C@H](O)[C@@H]1O)[C@@]1(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31+,32+,35+,36+,37-,38+,39+,40-,44-/m1/s1

> <INCHI_KEY>
NTAHMPNXQOYXSX-QZUXRNOHSA-N

> <FORMULA>
C44H62N2O12

> <MOLECULAR_WEIGHT>
810.982

> <EXACT_MASS>
810.430275444

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
90.01997898285987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]butanamide

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.4975645633333308

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.653269073705742

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.492549577479913

> <JCHEM_PKA_STRONGEST_BASIC>
-1.950310894683183

> <JCHEM_POLAR_SURFACE_AREA>
215.54999999999995

> <JCHEM_REFRACTIVITY>
227.77730000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]butanamide

> <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      -9.395 -24.250   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.556 -22.718   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.988 -24.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.742 -23.971   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.335 -24.598   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.903 -22.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.657 -21.534   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.818 -20.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.572 -19.098   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.733 -17.566   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.487 -16.661   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.648 -15.129   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.982 -14.359   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.662 -12.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.130 -12.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.360 -11.358   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.130 -10.025   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.360  -8.691   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.820  -8.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.050  -7.357   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.490  -7.357   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.260  -6.024   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.800  -6.024   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.570  -4.690   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.800  -3.356   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.110  -4.690   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.880  -3.356   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.147  -1.840   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.595  -1.313   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.774  -2.303   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.507  -3.819   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.060  -4.346   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.687  -4.809   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.134  -4.283   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.313  -5.273   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.761  -4.746   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.028  -3.229   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.805  -1.158   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.299  -2.517   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.862   0.204   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.968  -0.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.433  -2.830   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.880  -6.024   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.110  -7.357   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.130  -7.357   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.670 -10.025   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.440  -8.691   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.820 -11.358   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.504 -14.099   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.692 -11.709   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.389 -14.986   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.310 -21.813   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.827 -26.408   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.073 -27.313   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.479 -26.687   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0     -10.640 -25.155   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0     -12.047 -24.529   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.420 -27.034   0.000  0.00  0.00           O+0
CONECT    1    2    3   56                                                  
CONECT    2    1                                                            
CONECT    3    1    4   53                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   52                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   49                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   15   50                                                  
CONECT   15   14   16   49                                                  
CONECT   16   15   17   48                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17   19   45                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   43                                                  
CONECT   27   26   28   32   42                                             
CONECT   28   27   29   41                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   31   38   39                                             
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   30                                                            
CONECT   39   30                                                            
CONECT   40   29                                                            
CONECT   41   28                                                            
CONECT   42   27                                                            
CONECT   43   26   44                                                       
CONECT   44   43                                                            
CONECT   45   18                                                            
CONECT   46   17   47                                                       
CONECT   47   46                                                            
CONECT   48   16                                                            
CONECT   49   15   12                                                       
CONECT   50   14                                                            
CONECT   51   13                                                            
CONECT   52    6                                                            
CONECT   53    3   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55    1   57                                                  
CONECT   57   56                                                            
CONECT   58   53                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Value	Source
(2R)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5S)-3,4-Dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]butanimidate	Generator

Chemical Formula

C₄₄H₆₂N₂O₁₂

Average Mass

810.9820 Da

Monoisotopic Mass

810.43028 Da

IUPAC Name

(2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]butanamide

Traditional Name

(2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]butanamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C(=O)NC\C=C\C=C(/C)[C@@H](OC)[C@@H](C)[C@@H]1O[C@@H](\C=C\C=C\C=C(/C)C(=O)C2=C(O)C=CN(C)C2=O)[C@H](O)[C@@H]1O)[C@@]1(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31+,32+,35+,36+,37-,38+,39+,40-,44-/m1/s1

InChI Key

NTAHMPNXQOYXSX-QZUXRNOHSA-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 goldeniensis	LOTUS Database	35616633
Streptomyces goldiniensis var. goldiniensis	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Aryl ketone
Hydroxypyridine
Pyridinone
Dihydropyridine
Alpha-branched alpha,beta-unsaturated-ketone
Pyridine
Oxane
Monosaccharide
Hydropyridine
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Enone
Acryloyl-group
Secondary alcohol
Lactam
Ketone
Hemiacetal
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.23	ALOGPS
logP	3.5	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.55 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	227.78 m³·mol⁻¹	ChemAxon
Polarizability	90.02 Å³	ChemAxon
Number of Rings	3	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

163002305

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic X 5108 (NP0062310)

MOL for NP0062310 (Antibiotic X 5108)

3D MOL for NP0062310 (Antibiotic X 5108)

3D SDF for NP0062310 (Antibiotic X 5108)

3D-SDF for NP0062310 (Antibiotic X 5108)

PDB for NP0062310 (Antibiotic X 5108)

3D PDB for NP0062310 (Antibiotic X 5108)

SMILES for NP0062310 (Antibiotic X 5108)

INCHI for NP0062310 (Antibiotic X 5108)

Structure for NP0062310 (Antibiotic X 5108)

3D Structure for NP0062310 (Antibiotic X 5108)