NP-MRD: Showing NP-Card for Kasugamycin (NP0062265)

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Record Information

Version

2.0

Created at

2022-04-28 06:56:47 UTC

Updated at

2022-04-28 06:56:47 UTC

NP-MRD ID

NP0062265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kasugamycin

Description

Kasugamycin is found in Streptomyces kasugaensis M-338.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208562D          

 26 27  0  0  1  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   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
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
  5  8  1  6  0  0  0
  9  8  1  1  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  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  6  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 10 22  1  1  0  0  0
  4 23  1  1  0  0  0
  3 24  1  6  0  0  0
  2 25  1  6  0  0  0
  1 26  1  6  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    4.4415    2.9016    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    2.1620    1.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100    0.9121    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    0.3463    0.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    0.8971    0.2174 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8022    0.1564   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -1.0609   -0.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8509   -2.1096   -0.9838 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -0.4590    0.7256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7844    0.1727   -0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -0.4738   -0.0512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3572   -0.9873   -1.4100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0627   -2.1901   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049   -0.0060   -2.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7812    1.2779   -2.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219   -0.1329   -1.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6729    0.4728   -1.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371    0.2951    0.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1233    1.5256    0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    0.5182    0.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9562    0.3846    1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    0.3906    1.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    0.9448    1.5130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7886    0.3776    2.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    0.0522    1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0750    0.5123    2.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -1.3182    1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -0.5500   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    1.9380   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724    0.7963   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   -0.1390   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -1.4485    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -3.0000   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -1.8731   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -1.3121    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.3585    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -1.0950   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -2.9291   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -0.2411   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    1.9534   -2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -1.2402   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4132    0.8904   -2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593   -0.3960    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0998    1.3384    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    1.5700    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    0.3957    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    2.0350    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109    1.1711    3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    0.0434    3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.4823    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0909   -1.6288    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  1  0
 22  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9  7  1  0
  7  8  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  3 25  1  0
 25 27  1  0
 25 26  2  0
  5 23  1  0
 20 11  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 23 47  1  1
  9 35  1  1
 11 36  1  1
 12 37  1  6
 13 38  1  0
 14 39  1  6
 15 40  1  0
 16 41  1  1
 17 42  1  0
 18 43  1  1
 19 44  1  0
 20 45  1  1
 21 46  1  0
  7 32  1  1
  8 33  1  0
  8 34  1  0
  6 30  1  0
  6 31  1  0
  5 29  1  6
  4 28  1  0
  2  1  1  0
 27 51  1  0
M  END


  Mrv1652304282208562D          

 26 27  0  0  1  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   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
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
  5  8  1  6  0  0  0
  9  8  1  1  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  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  6  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 10 22  1  1  0  0  0
  4 23  1  1  0  0  0
  3 24  1  6  0  0  0
  2 25  1  6  0  0  0
  1 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0062265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4-,5-,6-,7+,8-,9-,10+,11+,14-/m0/s1

> <INCHI_KEY>
PVTHJAPFENJVNC-NBYKGFFTSA-N

> <FORMULA>
C14H25N3O9

> <MOLECULAR_WEIGHT>
379.366

> <EXACT_MASS>
379.159079397

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69166966690097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{N-[(2S,3S,5S,6S)-5-amino-2-methyl-6-{[(1r,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamimidoyl}formic acid

> <ALOGPS_LOGP>
-2.84

> <JCHEM_LOGP>
-6.395421995999197

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.358106197538863

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8687946362358634

> <JCHEM_PKA_STRONGEST_BASIC>
8.07239397562205

> <JCHEM_POLAR_SURFACE_AREA>
218.80999999999995

> <JCHEM_REFRACTIVITY>
92.57319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{N-[(2S,3S,5S,6S)-5-amino-2-methyl-6-{[(1r,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamimidoyl}formic acid

> <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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   10                                                            
CONECT   23    4                                                            
CONECT   24    3                                                            
CONECT   25    2                                                            
CONECT   26    1                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₅N₃O₉

Average Mass

379.3660 Da

Monoisotopic Mass

379.15908 Da

IUPAC Name

{N-[(2S,3S,5S,6S)-5-amino-2-methyl-6-{[(1r,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamimidoyl}formic acid

Traditional Name

{N-[(2S,3S,5S,6S)-5-amino-2-methyl-6-{[(1r,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamimidoyl}formic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O

InChI Identifier

InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4-,5-,6-,7+,8-,9-,10+,11+,14-/m0/s1

InChI Key

PVTHJAPFENJVNC-NBYKGFFTSA-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 kasugaensis M-338	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.8	ALOGPS
logP	-6.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	218.81 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.57 m³·mol⁻¹	ChemAxon
Polarizability	35.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Kasugamycin (NP0062265)

MOL for NP0062265 (Kasugamycin)

3D MOL for NP0062265 (Kasugamycin)

3D SDF for NP0062265 (Kasugamycin)

3D-SDF for NP0062265 (Kasugamycin)

PDB for NP0062265 (Kasugamycin)

3D PDB for NP0062265 (Kasugamycin)

SMILES for NP0062265 (Kasugamycin)

INCHI for NP0062265 (Kasugamycin)

Structure for NP0062265 (Kasugamycin)

3D Structure for NP0062265 (Kasugamycin)