NP-MRD: Showing NP-Card for 2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid (NP0189539)

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Record Information

Version

2.0

Created at

2022-09-04 06:02:13 UTC

Updated at

2022-09-04 06:02:13 UTC

NP-MRD ID

NP0189539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid

Description

83860-41-7 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. 2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid is found in Streptomyces tenjimariensis. Based on a literature review very few articles have been published on 83860-41-7.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208022D          

 32 32  0  0  0  0            999 V2000
    3.2151    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -0.0000    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
  8  9  1  0  0  0  0
  8 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  0  0  0  0
  5 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

     RDKit          3D

 71 71  0  0  0  0  0  0  0  0999 V2000
    6.7545    2.6658   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    2.8191   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.5706   -0.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    1.2753    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8044   -1.1851    0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5571   -2.3824    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066   -1.1686    0.3247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2191   -1.2821    1.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536   -1.4050    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    0.1295    0.3812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4692    1.1175   -0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    0.9421   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246    2.2585    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    2.4432    1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095    3.2496   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843    4.3331    0.3235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.1412   -0.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6158    1.2302    0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -0.0391    0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    1.4902    1.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    0.5123    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    0.2099    0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -0.2942   -0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490    1.6140   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    2.7120    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4424    3.3884   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    3.6120   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913    3.0513   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    1.5370   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    2.1051    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    1.2133    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -0.3385    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -1.0383    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -0.8466   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -2.6440    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -3.1863   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -2.6110   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -4.3446    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -3.4099    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.2527    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -1.1921    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -3.1765   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -2.7888   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801   -1.5292   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -3.2221   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -2.7832    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254   -1.2130   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0840   -1.4856    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017   -2.3254    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222   -0.4853    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    0.4826    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456    0.5854   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    1.9231   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1369   -1.2472    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 32  1  0
 30 29  2  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  8 10  1  0
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 13 15  1  0
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 28  5  1  0
 26 12  1  0
 31 70  1  0
 32 71  1  0
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 24 64  1  0
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 25 67  1  0
M  END


  Mrv1652309042208022D          

 32 32  0  0  0  0            999 V2000
    3.2151    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7862   -2.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(O)=O.CCNCC1CCC(N)C(OC2C(N)CC(OC)C(C2O)N(C)C(=O)CN)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H37N5O5.CH2O3/c1-4-22-9-10-5-6-11(20)18(27-10)28-17-12(21)7-13(26-3)15(16(17)25)23(2)14(24)8-19;2-1(3)4/h10-13,15-18,22,25H,4-9,19-21H2,1-3H3;(H2,2,3,4)

> <INCHI_KEY>
RIMQPBXXVWHAAQ-UHFFFAOYSA-N

> <FORMULA>
C19H39N5O8

> <MOLECULAR_WEIGHT>
465.548

> <EXACT_MASS>
465.279863236

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05415848041407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide; carbonic acid

> <JCHEM_LOGP>
-2.9011778313333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.44950627461684

> <JCHEM_PKA_STRONGEST_BASIC>
10.010672966079886

> <JCHEM_POLAR_SURFACE_AREA>
158.32

> <JCHEM_REFRACTIVITY>
103.28079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide; carbonic 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       6.002   4.730   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.668   3.960   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.668   2.420   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.334   1.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.334   0.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.668  -0.660   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.668  -2.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.334  -2.970   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.334  -4.510   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.001  -2.200   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.667  -2.970   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.667  -2.200   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.001  -2.970   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.001  -4.510   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.334  -2.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.334  -0.660   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.668   0.110   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.002  -0.660   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.001   0.110   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.001   1.650   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.667   2.420   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.334   2.420   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.668   1.650   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.334   3.960   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.668   4.730   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.667  -0.660   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.667   0.110   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.001  -0.660   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.832   1.334   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.062  -0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.832  -1.334   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.522  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   19   12   27                                                  
CONECT   27   26                                                            
CONECT   28   10    5                                                       
CONECT   29   30                                                            
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₉N₅O₈

Average Mass

465.5480 Da

Monoisotopic Mass

465.27986 Da

IUPAC Name

2-amino-N-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide; carbonic acid

Traditional Name

2-amino-N-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide; carbonic acid

CAS Registry Number

Not Available

SMILES

OC(O)=O.CCNCC1CCC(N)C(OC2C(N)CC(OC)C(C2O)N(C)C(=O)CN)O1

InChI Identifier

InChI=1S/C18H37N5O5.CH2O3/c1-4-22-9-10-5-6-11(20)18(27-10)28-17-12(21)7-13(26-3)15(16(17)25)23(2)14(24)8-19;2-1(3)4/h10-13,15-18,22,25H,4-9,19-21H2,1-3H3;(H2,2,3,4)

InChI Key

RIMQPBXXVWHAAQ-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 tenjimariensis	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 amide
Alpha-amino acid or derivatives
Cyclohexanol
Cyclohexylamine
Cyclitol or derivatives
Oxane
Cyclic alcohol
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carbonic acid
Carbonic acid derivative
Secondary alcohol
Acetal
Ether
Secondary aliphatic amine
Dialkyl ether
Secondary amine
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary amine
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Amine
Organic nitrogen compound
Organonitrogen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Not Available

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	-2.9	ChemAxon
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	10.01	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.32 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.28 m³·mol⁻¹	ChemAxon
Polarizability	44.05 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

2328772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3068825

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid (NP0189539)

MOL for NP0189539 (2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid)

3D MOL for NP0189539 (2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid)

3D SDF for NP0189539 (2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid)

3D-SDF for NP0189539 (2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid)

PDB for NP0189539 (2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid)

3D PDB for NP0189539 (2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid)

SMILES for NP0189539 (2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid)

INCHI for NP0189539 (2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid)

Structure for NP0189539 (2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid)

3D Structure for NP0189539 (2-amino-n-[4-amino-3-({3-amino-6-[(ethylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide; carbonic acid)