NP-MRD: Showing NP-Card for oryzamutaic acid A (NP0038118)

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Record Information

Version

2.0

Created at

2021-06-20 20:53:38 UTC

Updated at

2021-06-30 00:10:43 UTC

NP-MRD ID

NP0038118

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oryzamutaic acid A

Provided By

JEOL Database JEOL Logo

Description

oryzamutaic acid A is found in Oryza sativa mutant. oryzamutaic acid A was first documented in 2009 (Nakano, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122533D          

 65 68  0  0  0  0            999 V2000
    1.2912   -1.8045    1.0257 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.3828   -2.8248   -0.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0794   -3.6140   -0.2509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1069   -2.8763   -0.8975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5573   -1.6204   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -0.4151   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    0.7965   -0.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    1.9735   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    3.2241   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    4.5011   -1.3091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0484    5.6414   -0.7173 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4471    5.4154   -0.9072 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7571    5.1805   -2.3798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1009    4.0455   -2.9314 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1455    3.8416   -4.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.9962   -5.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    3.4391   -5.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    4.3053   -2.7364 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1855    3.3929    1.0093 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8135   -4.2030    3.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1920   -1.6942    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -2.1348   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -2.7123   -2.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2472   -1.6189    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -3.5165    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -4.4817   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -4.0346    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7588    1.8041   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    4.8687   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    6.5820   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    5.7972    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    6.2857   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744    4.5530   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    4.9433   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    6.1025   -2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    3.0992   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    3.4047   -4.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2349    3.6453    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8225    2.0562    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    2.2529    2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6019   -0.2998    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    0.3068    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -2.2867    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -1.6942    3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -2.5022    3.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -4.5676    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.5987   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5 30  1  0  0  0  0
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 10 11  1  0  0  0  0
 18 14  1  0  0  0  0
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  9 10  1  0  0  0  0
  9  8  2  0  0  0  0
 14 15  1  0  0  0  0
  8  7  1  0  0  0  0
 15 16  2  0  0  0  0
 21  7  1  0  0  0  0
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  5  4  1  0  0  0  0
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  4  3  1  0  0  0  0
 21 20  1  0  0  0  0
  3  2  1  0  0  0  0
 22 23  1  0  0  0  0
  2 31  1  0  0  0  0
 30 29  2  0  0  0  0
  2  1  1  0  0  0  0
 29 25  1  0  0  0  0
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 12 46  1  0  0  0  0
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 11 45  1  0  0  0  0
 17 51  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 37  1  0  0  0  0
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  2 36  1  1  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 33 65  1  0  0  0  0
 28 64  1  0  0  0  0
M  END

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
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    1.3828   -2.8248   -0.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122533D          

 65 68  0  0  0  0            999 V2000
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   -0.9637    0.9977    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -0.4779    2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.2998    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2277   -2.2867    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6549   -2.5022    3.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -4.5676    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.5987   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
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 14 15  1  0  0  0  0
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 15 16  2  0  0  0  0
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  5  4  1  0  0  0  0
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  4  3  1  0  0  0  0
 21 20  1  0  0  0  0
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  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0038118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C1=C([H])N2C([H])=C(C([H])([H])C([H])([H])[C@@]2([H])[C@]2([H])C1=N[C@]([H])(C(=O)O[H])C([H])([H])C2([H])[H])[C@]1([H])N([H])[C@@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N4O6/c24-15(21(28)29)7-4-13-11-27-10-12(16-2-1-3-17(25-16)22(30)31)5-9-19(27)14-6-8-18(23(32)33)26-20(13)14/h10-11,14-19,25H,1-9,24H2,(H,28,29)(H,30,31)(H,32,33)/t14-,15+,16-,17-,18+,19+/m1/s1

> <INCHI_KEY>
RNAPMVLHEPFASW-LHIBYTEYSA-N

> <FORMULA>
C23H32N4O6

> <MOLECULAR_WEIGHT>
460.531

> <EXACT_MASS>
460.232184766

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.90243584732241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6R)-6-[(3S,11aS,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-3-carboxy-1H,2H,3H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridin-9-yl]piperidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-6.280546386708042

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.9446391872312798

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4316209204617412

> <JCHEM_PKA_STRONGEST_BASIC>
9.872257266998904

> <JCHEM_POLAR_SURFACE_AREA>
165.54999999999998

> <JCHEM_REFRACTIVITY>
117.92629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6R)-6-[(3S,11aS,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-3-carboxy-1H,2H,3H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridin-9-yl]piperidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
    1.2912   -1.8045    1.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -2.8248   -0.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5573   -1.6204   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8875    0.7965   -0.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9550    3.2241   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    4.5011   -1.3091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0484    5.6414   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    5.4154   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    5.1805   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    4.0455   -2.9314 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9933    0.8797    1.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.0635   -0.4758    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -1.8377    2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060   -2.7897    2.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8639   -4.5676    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.5987   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0
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 18 14  1  0
 14 13  1  0
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 14 15  1  0
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 21  7  1  0
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 29 25  1  0
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 19  9  1  0
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 33 65  1  0
 28 64  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  N   UNK     0       1.291  -1.805   1.026  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.383  -2.825  -0.063  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.079  -3.614  -0.251  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.107  -2.876  -0.898  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.557  -1.620  -0.206  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.529  -0.415  -0.787  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.888   0.797  -0.222  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.867   1.974  -0.966  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.955   3.224  -0.476  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.908   4.501  -1.309  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.048   5.641  -0.717  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.447   5.415  -0.907  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.757   5.181  -2.380  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.101   4.045  -2.931  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.146   3.842  -4.437  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.210   3.996  -5.013  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.991   3.439  -5.068  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.566   4.305  -2.736  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.186   3.393   1.009  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.776   2.138   1.652  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.993   0.880   1.250  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.549  -0.411   1.882  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.064  -0.476   2.119  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.488  -1.838   2.690  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.306  -2.790   2.882  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.813  -4.203   3.178  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.512  -4.511   4.132  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.388  -5.094   2.245  0.00  0.00           O+0
HETATM   29  N   UNK     0      -2.504  -2.858   1.625  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.192  -1.694   1.133  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.808  -2.135  -1.367  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.136  -2.712  -2.391  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.743  -0.782  -1.257  0.00  0.00           O+0
HETATM   34  H   UNK     0       0.842  -2.254   1.830  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.247  -1.619   1.352  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.186  -3.517   0.218  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.300  -4.482  -0.888  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.228  -4.035   0.715  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.853  -2.658  -1.943  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.956  -3.571  -0.954  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.163  -0.328  -1.811  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.759   1.804  -2.035  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.944   4.869  -1.304  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.324   6.582  -1.215  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.262   5.797   0.346  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.005   6.286  -0.544  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.774   4.553  -0.314  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.821   4.943  -2.496  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.581   6.103  -2.949  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.180   3.099  -2.456  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.700   3.405  -4.381  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.770   5.199  -3.200  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.235   3.645   1.494  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.880   4.222   1.190  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.822   2.056   1.330  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.780   2.253   2.743  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.964   0.998   1.622  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.068  -0.478   2.869  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.602  -0.300   1.179  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.378   0.307   2.818  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.228  -2.287   2.013  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.009  -1.694   3.645  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.655  -2.502   3.716  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.864  -4.568   1.592  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.405  -0.599  -0.345  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    3   31    1   36                                             
CONECT    3    4    2   37   38                                             
CONECT    4    5    3   39   40                                             
CONECT    5    6   30    4                                                  
CONECT    6    7    5   41                                                  
CONECT    7    6    8   21                                                  
CONECT    8    9    7   42                                                  
CONECT    9   10    8   19                                                  
CONECT   10   11    9   18   43                                             
CONECT   11   10   12   44   45                                             
CONECT   12   13   11   46   47                                             
CONECT   13   14   12   48   49                                             
CONECT   14   18   13   15   50                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   51                                                       
CONECT   18   14   10   52                                                  
CONECT   19   20    9   53   54                                             
CONECT   20   19   21   55   56                                             
CONECT   21   22    7   20   57                                             
CONECT   22   21   30   23   58                                             
CONECT   23   22   24   59   60                                             
CONECT   24   25   23   61   62                                             
CONECT   25   29   24   26   63                                             
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   64                                                       
CONECT   29   30   25                                                       
CONECT   30    5   22   29                                                  
CONECT   31    2   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   65                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   28                                                            
CONECT   65   33                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
    1.2912   -1.8045    1.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -2.8248   -0.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0794   -3.6140   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -2.8763   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -1.6204   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -0.4151   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    0.7965   -0.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    1.9735   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    3.2241   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    4.5011   -1.3091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0484    5.6414   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    5.4154   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    5.1805   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    4.0455   -2.9314 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1455    3.8416   -4.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.9962   -5.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1855    3.3929    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    2.1379    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    0.8797    1.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5490   -0.4114    1.8823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0635   -0.4758    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -1.8377    2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060   -2.7897    2.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8135   -4.2030    3.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -4.5105    4.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -5.0937    2.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -2.8582    1.6252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -1.6942    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -2.1348   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -2.7123   -2.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.7824   -1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -2.2543    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -1.6189    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -3.5165    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -4.4817   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -4.0346    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -2.6576   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -3.5707   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -0.3276   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    1.8041   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    4.8687   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    6.5820   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    5.7972    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    6.2857   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744    4.5530   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    4.9433   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    6.1025   -2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    3.0992   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    3.4047   -4.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    5.1989   -3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    3.6453    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    4.2219    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225    2.0562    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    2.2529    2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    0.9977    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -0.4779    2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.2998    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    0.3068    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -2.2867    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -1.6942    3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -2.5022    3.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -4.5676    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.5987   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
  7  6  1  0
  6  5  2  0
  5 30  1  0
 22 30  1  0
 10 11  1  0
 18 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
  9 10  1  0
  9  8  2  0
 14 15  1  0
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 15 16  2  0
 21  7  1  0
 15 17  1  0
  5  4  1  0
 20 19  1  0
  4  3  1  0
 21 20  1  0
  3  2  1  0
 22 23  1  0
  2 31  1  0
 30 29  2  0
  2  1  1  0
 29 25  1  0
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 19  9  1  0
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 20 55  1  0
 20 56  1  0
 19 53  1  0
 19 54  1  0
  8 42  1  0
 21 57  1  1
  6 41  1  0
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 25 63  1  1
 24 61  1  0
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 23 59  1  0
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 13 49  1  0
 12 46  1  0
 12 47  1  0
 11 44  1  0
 11 45  1  0
 17 51  1  0
  4 39  1  0
  4 40  1  0
  3 37  1  0
  3 38  1  0
  2 36  1  1
  1 34  1  0
  1 35  1  0
 33 65  1  0
 28 64  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂N₄O₆

Average Mass

460.5310 Da

Monoisotopic Mass

460.23218 Da

IUPAC Name

(2R,6R)-6-[(3S,11aS,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-3-carboxy-1H,2H,3H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridin-9-yl]piperidine-2-carboxylic acid

Traditional Name

(2R,6R)-6-[(3S,11aS,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-3-carboxy-1H,2H,3H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridin-9-yl]piperidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C1=C([H])N2C([H])=C(C([H])([H])C([H])([H])[C@@]2([H])[C@]2([H])C1=N[C@]([H])(C(=O)O[H])C([H])([H])C2([H])[H])[C@]1([H])N([H])[C@@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C23H32N4O6/c24-15(21(28)29)7-4-13-11-27-10-12(16-2-1-3-17(25-16)22(30)31)5-9-19(27)14-6-8-18(23(32)33)26-20(13)14/h10-11,14-19,25H,1-9,24H2,(H,28,29)(H,30,31)(H,32,33)/t14-,15+,16-,17-,18+,19+/m1/s1

InChI Key

RNAPMVLHEPFASW-LHIBYTEYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Oryza sativa mutant	JEOL database	Nakano, H., et al, Tetrahedron Lett. 50, 2003 (2009)

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	-1.8	ALOGPS
logP	-6.3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.43	ChemAxon
pKa (Strongest Basic)	9.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.93 m³·mol⁻¹	ChemAxon
Polarizability	47.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Nakano, H., et al. (2009). Nakano, H., et al, Tetrahedron Lett. 50, 2003 (2009). Tetrahedron Lett.

Showing NP-Card for oryzamutaic acid A (NP0038118)

MOL for NP0038118 (oryzamutaic acid A)

3D MOL for NP0038118 (oryzamutaic acid A)

3D SDF for NP0038118 (oryzamutaic acid A)

3D-SDF for NP0038118 (oryzamutaic acid A)

PDB for NP0038118 (oryzamutaic acid A)

3D PDB for NP0038118 (oryzamutaic acid A)

SMILES for NP0038118 (oryzamutaic acid A)

INCHI for NP0038118 (oryzamutaic acid A)

Structure for NP0038118 (oryzamutaic acid A)

3D Structure for NP0038118 (oryzamutaic acid A)