NP-MRD: Showing NP-Card for (n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid (NP0184965)

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Record Information

Version

1.0

Created at

2022-09-04 00:14:07 UTC

Updated at

2022-09-04 00:14:07 UTC

NP-MRD ID

NP0184965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid

Description

KASUAGAMYCIN belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. (n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid is found in Streptomyces kasugaensis. It was first documented in 2022 (PMID: 35994404). Based on a literature review very few articles have been published on KASUAGAMYCIN.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202142D          

 26 27  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  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
    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  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    2.8385    2.3196   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    0.9918   -0.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8886    1.0664   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   -0.0494   -0.0315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1203    0.0650   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    0.1190    0.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7771    1.4596    0.3312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8877    1.7836   -1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    1.5481    0.9654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7366    2.7187    0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267    0.4097    0.6638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6556    0.5233   -0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633   -0.9242    0.8512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3787   -1.2041    2.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214   -1.0407    0.2399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1311   -1.2474   -1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.3333   -0.4615 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4164   -2.0531    0.6402 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -0.9871   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -0.0904   -0.9415 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7614   -0.9027   -0.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -0.9189    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -1.9326    0.9693 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828   -0.0364   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -0.1931   -0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517    0.9887   -1.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    3.1804   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    2.4450    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    2.3725   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    0.8833    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -0.0718    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    0.0522    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    2.2057    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    1.2355   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    1.6538    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    2.7776   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658    0.4476    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4087   -0.1216   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295   -1.6872    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.2471    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -1.9464    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -1.6628   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -1.9853   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -2.9119    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -1.4886    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -1.8797   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -0.4483   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    0.3187   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -2.5824    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -1.9594    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    1.3400   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 15  1  0
 15 16  1  0
 15 13  1  0
 13 14  1  0
 13 11  1  0
 11 12  1  0
 11  9  1  0
  9 10  1  0
  9  7  1  0
  7  8  1  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 26  1  0
 24 25  2  0
 20  2  1  0
  7  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  1
  4 31  1  1
  6 32  1  1
 15 41  1  1
 16 42  1  0
 13 39  1  6
 14 40  1  0
 11 37  1  1
 12 38  1  0
  9 35  1  1
 10 36  1  0
  7 33  1  1
  8 34  1  0
 17 43  1  6
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  6
 23 49  1  0
 23 50  1  0
 26 51  1  0
M  END


  Mrv1652309042202142D          

 26 27  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  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
    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  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1N=C(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)

> <INCHI_KEY>
PVTHJAPFENJVNC-UHFFFAOYSA-N

> <FORMULA>
C14H25N3O9

> <MOLECULAR_WEIGHT>
379.366

> <EXACT_MASS>
379.159079397

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48276167483397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-6.445845297960923

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.35812212182963

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5768188378547086

> <JCHEM_PKA_STRONGEST_BASIC>
8.355565680930392

> <JCHEM_POLAR_SURFACE_AREA>
221.31

> <JCHEM_REFRACTIVITY>
82.28039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    2   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
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'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1N=C(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)

InChI Key

PVTHJAPFENJVNC-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Alpha-amino acid or derivatives
Cyclohexanol
Cyclitol or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Acetal
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidamide
Alcohol
Amine
Organopnictogen compound
Primary aliphatic amine
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Primary amine
Organic nitrogen compound
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	-6.4	ChemAxon
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	221.31 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.28 m³·mol⁻¹	ChemAxon
Polarizability	36.48 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

232913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

265071

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuriakose A, Nair B, Abdelgawad MA, Adewum AT, Soliman MES, Mathew B, Nath LR: Evaluation of the active constituents of Nilavembu Kudineer for viral replication inhibition against SARS-CoV-2: An approach to targeting RNA-dependent RNA polymerase (RdRp). J Food Biochem. 2022 Nov;46(11):e14367. doi: 10.1111/jfbc.14367. Epub 2022 Aug 22. [PubMed:35994404 ]
LOTUS database [Link]

Showing NP-Card for (n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid (NP0184965)

MOL for NP0184965 ((n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid)

3D MOL for NP0184965 ((n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid)

3D SDF for NP0184965 ((n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid)

3D-SDF for NP0184965 ((n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid)

PDB for NP0184965 ((n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid)

3D PDB for NP0184965 ((n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid)

SMILES for NP0184965 ((n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid)

INCHI for NP0184965 ((n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid)

Structure for NP0184965 ((n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid)

3D Structure for NP0184965 ((n'-{5-amino-2-methyl-6-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl}carbamimidoyl)formic acid)