NP-MRD: Showing NP-Card for Fluvirucin A2 (NP0061617)

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Record Information

Version

2.0

Created at

2022-04-28 06:22:31 UTC

Updated at

2022-04-28 06:22:31 UTC

NP-MRD ID

NP0061617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fluvirucin A2

Description

(2R,3R,4R,5S,6R)-4-amino-2-{[(3S,4R,7S,11R)-11-ethyl-2-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-1-azacyclotetradec-1-en-4-yl]oxy}-6-methyloxane-3,5-diol belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Fluvirucin A2 is found in Actinomycete strain R869-90. Based on a literature review very few articles have been published on (2R,3R,4R,5S,6R)-4-amino-2-{[(3S,4R,7S,11R)-11-ethyl-2-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-1-azacyclotetradec-1-en-4-yl]oxy}-6-methyloxane-3,5-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208222D          

 32 33  0  0  1  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4663   -0.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  1 15  1  0  0  0  0
 12 16  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 11 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  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  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  1  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
  8 30  1  1  0  0  0
  4 31  1  6  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 78 79  0  0  0  0  0  0  0  0999 V2000
    6.6954    1.0167   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415   -0.2452   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    0.0423    0.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7978    0.7234   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    1.9854    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    2.8644   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    2.2464   -1.6894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    2.0215   -1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4006    0.5448   -0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3160    1.4251    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131   -0.8140   -0.2537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1115   -0.8258   -1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -1.9120   -0.5995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6746   -1.7422   -1.9910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -1.6627    0.3115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9151   -2.6963    0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -0.9523   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -1.0265    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2213    3.4095   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    3.6725   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    1.9125   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    1.5072    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    2.5645   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    4.1778   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    3.7536    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3717    2.8515    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.1844   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4726    1.0036   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3425    1.3976    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8978    2.4314    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3665    0.9401    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2136   -1.5234    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1677   -4.3468    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -2.1551   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.7431   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -3.2536    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1679   -1.4605    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -0.8667    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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M  END


  Mrv1652304282208222D          

 32 33  0  0  1  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 16 18  1  0  0  0  0
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 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
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 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
  8 30  1  1  0  0  0
  4 31  1  6  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1CCCNC(=O)[C@@H]([C@H](C)O)[C@@H](CC[C@@H](C)CCC1)O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H46N2O6/c1-5-17-9-6-8-14(2)11-12-18(19(15(3)27)23(30)26-13-7-10-17)32-24-22(29)20(25)21(28)16(4)31-24/h14-22,24,27-29H,5-13,25H2,1-4H3,(H,26,30)/t14-,15-,16+,17+,18+,19-,20+,21+,22+,24-/m0/s1

> <INCHI_KEY>
MKYIZIKXCRKBTK-RAYPELNWSA-N

> <FORMULA>
C24H46N2O6

> <MOLECULAR_WEIGHT>
458.64

> <EXACT_MASS>
458.335587209

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
51.34095273202189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,7S,11R)-4-{[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-ethyl-3-[(1S)-1-hydroxyethyl]-7-methyl-1-azacyclotetradecan-2-one

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.0572871479999995

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.648360091095512

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.685053173373497

> <JCHEM_PKA_STRONGEST_BASIC>
9.113832524710068

> <JCHEM_POLAR_SURFACE_AREA>
134.27

> <JCHEM_REFRACTIVITY>
122.17569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,7S,11R)-4-{[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-ethyl-3-[(1S)-1-hydroxyethyl]-7-methyl-1-azacyclotetradecan-2-one

> <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       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.471  -1.701   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.097  -2.786   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    1                                                       
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   11   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30    8                                                            
CONECT   31    4   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₆N₂O₆

Average Mass

458.6400 Da

Monoisotopic Mass

458.33559 Da

IUPAC Name

(3S,4R,7S,11R)-4-{[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-ethyl-3-[(1S)-1-hydroxyethyl]-7-methyl-1-azacyclotetradecan-2-one

Traditional Name

(3S,4R,7S,11R)-4-{[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-ethyl-3-[(1S)-1-hydroxyethyl]-7-methyl-1-azacyclotetradecan-2-one

CAS Registry Number

Not Available

SMILES

CC[C@H]1CCCNC(=O)[C@@H]([C@H](C)O)[C@@H](CC[C@@H](C)CCC1)O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N)[C@H]1O

InChI Identifier

InChI=1S/C24H46N2O6/c1-5-17-9-6-8-14(2)11-12-18(19(15(3)27)23(30)26-13-7-10-17)32-24-22(29)20(25)21(28)16(4)31-24/h14-22,24,27-29H,5-13,25H2,1-4H3,(H,26,30)/t14-,15-,16+,17+,18+,19-,20+,21+,22+,24-/m0/s1

InChI Key

MKYIZIKXCRKBTK-RAYPELNWSA-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
Actinomycete strain R869-90	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Cyclic carboximidic acid
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Acetal
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	2.13	ALOGPS
logP	2.06	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	134.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	122.18 m³·mol⁻¹	ChemAxon
Polarizability	51.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162851423

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Fluvirucin A2 (NP0061617)

MOL for NP0061617 (Fluvirucin A2)

3D MOL for NP0061617 (Fluvirucin A2)

3D SDF for NP0061617 (Fluvirucin A2)

3D-SDF for NP0061617 (Fluvirucin A2)

PDB for NP0061617 (Fluvirucin A2)

3D PDB for NP0061617 (Fluvirucin A2)

SMILES for NP0061617 (Fluvirucin A2)

INCHI for NP0061617 (Fluvirucin A2)

Structure for NP0061617 (Fluvirucin A2)

3D Structure for NP0061617 (Fluvirucin A2)