NP-MRD: Showing NP-Card for oryzamutaic acid B (NP0039743)

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Record Information

Version

2.0

Created at

2021-06-20 22:05:13 UTC

Updated at

2021-06-30 00:13:15 UTC

NP-MRD ID

NP0039743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oryzamutaic acid B

Provided By

JEOL Database JEOL Logo

Description

Oryzamutaic acid B, also known as oryzamutaate b, belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group. oryzamutaic acid B is found in Oryza sativa. oryzamutaic acid B was first documented in 2010 (Nakano, H., et al.). Based on a literature review very few articles have been published on Oryzamutaic acid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100053D          

 47 49  0  0  0  0            999 V2000
    1.4680   -1.3492   -4.9669 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.8672   -0.4695   -3.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3832   -1.0781   -2.5014 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4079   -0.0675   -1.3450 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8789   -0.6625   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.0009    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -1.4847    2.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -1.7606    3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -2.1292    4.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -2.3236    4.8478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5003   -2.5250    3.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2084   -1.4971    2.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0223   -1.8036    1.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5271   -1.7303    1.4825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2603   -1.7417    0.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8574   -0.5397   -0.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4975    0.7625   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.8833    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    1.7989   -0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.3311   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.8808    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.3132   -3.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.1115   -2.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -0.6957   -5.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -2.3263   -4.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -1.2695   -5.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    0.5203   -3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -1.9490   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.4450   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.2915   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    0.8218   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -0.8757    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.6363    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.2920    5.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -1.4536    5.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -3.1996    5.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -3.5404    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -2.4647    3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -0.4947    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -2.8207    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.5878    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -0.8263    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -2.6640   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -1.7525    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.6799   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654    1.4318   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -0.9989   -5.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 21 20  2  0  0  0  0
 20 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
 12 11  1  0  0  0  0
  4  3  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
 10  9  1  0  0  0  0
  2 22  1  0  0  0  0
  9  8  2  0  0  0  0
  2  1  1  0  0  0  0
 13 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  6  5  2  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  2  0  0  0  0
  5 21  1  0  0  0  0
 17 19  1  0  0  0  0
 13 12  1  0  0  0  0
 13 40  1  6  0  0  0
  7 12  1  0  0  0  0
 12 39  1  1  0  0  0
  6 32  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
  9 34  1  0  0  0  0
  8 33  1  0  0  0  0
 16 45  1  6  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  2 27  1  6  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 24 47  1  0  0  0  0
 19 46  1  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.4680   -1.3492   -4.9669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.4695   -3.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3832   -1.0781   -2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -0.0675   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.6625   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.0009    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -1.4847    2.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -1.7606    3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -2.1292    4.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -2.3236    4.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -2.5250    3.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.4971    2.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0223   -1.8036    1.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5271   -1.7303    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -1.7417    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.5397   -0.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4975    0.7625   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.8833    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    1.7989   -0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.3311   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.8808    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.3132   -3.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.1115   -2.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -0.6957   -5.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -2.3263   -4.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -1.2695   -5.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    0.5203   -3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -1.9490   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.4450   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.2915   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    0.8218   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -0.8757    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.6363    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.2920    5.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -1.4536    5.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -3.1996    5.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -3.5404    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -2.4647    3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -0.4947    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -2.8207    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.5878    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -0.8263    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -2.6640   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -1.7525    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.6799   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654    1.4318   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -0.9989   -5.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 21 20  2  0
 20 16  1  0
 16 15  1  0
 15 14  1  0
  7  8  1  0
  5  4  1  0
 12 11  1  0
  4  3  1  0
 11 10  1  0
  3  2  1  0
 10  9  1  0
  2 22  1  0
  9  8  2  0
  2  1  1  0
 13 21  1  0
 22 23  2  0
 22 24  1  0
  6  5  2  0
 16 17  1  0
  6  7  1  0
 17 18  2  0
  5 21  1  0
 17 19  1  0
 13 12  1  0
 13 40  1  6
  7 12  1  0
 12 39  1  1
  6 32  1  0
 11 37  1  0
 11 38  1  0
 10 35  1  0
 10 36  1  0
  9 34  1  0
  8 33  1  0
 16 45  1  6
 15 43  1  0
 15 44  1  0
 14 41  1  0
 14 42  1  0
  4 30  1  0
  4 31  1  0
  3 28  1  0
  3 29  1  0
  2 27  1  6
  1 25  1  0
  1 26  1  0
 24 47  1  0
 19 46  1  0
M  END


  Mrv1652306212100053D          

 47 49  0  0  0  0            999 V2000
    1.4680   -1.3492   -4.9669 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.8672   -0.4695   -3.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3832   -1.0781   -2.5014 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4079   -0.0675   -1.3450 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8789   -0.6625   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.0009    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -1.4847    2.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -1.7606    3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -2.1292    4.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -2.3236    4.8478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5003   -2.5250    3.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2084   -1.4971    2.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0223   -1.8036    1.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5271   -1.7303    1.4825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2603   -1.7417    0.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8574   -0.5397   -0.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4975    0.7625   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.8833    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    1.7989   -0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.3311   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.8808    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.3132   -3.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.1115   -2.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -0.6957   -5.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -2.3263   -4.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -1.2695   -5.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    0.5203   -3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -1.9490   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.4450   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.2915   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    0.8218   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -0.8757    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.6363    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.2920    5.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -1.4536    5.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -3.1996    5.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -3.5404    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -2.4647    3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -0.4947    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -2.8207    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.5878    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -0.8263    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -2.6640   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -1.7525    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.6799   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654    1.4318   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -0.9989   -5.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 21 20  2  0  0  0  0
 20 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
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  4  3  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
 10  9  1  0  0  0  0
  2 22  1  0  0  0  0
  9  8  2  0  0  0  0
  2  1  1  0  0  0  0
 13 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  6  5  2  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  2  0  0  0  0
  5 21  1  0  0  0  0
 17 19  1  0  0  0  0
 13 12  1  0  0  0  0
 13 40  1  6  0  0  0
  7 12  1  0  0  0  0
 12 39  1  1  0  0  0
  6 32  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
  9 34  1  0  0  0  0
  8 33  1  0  0  0  0
 16 45  1  6  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  2 27  1  6  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 24 47  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039743

> <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([H])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]

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O4/c18-12(16(21)22)6-4-10-9-20-8-2-1-3-14(20)11-5-7-13(17(23)24)19-15(10)11/h2,8-9,11-14H,1,3-7,18H2,(H,21,22)(H,23,24)/t11-,12+,13+,14-/m1/s1

> <INCHI_KEY>
OJUMAFDYWJDVPA-ZOBORPQBSA-N

> <FORMULA>
C17H23N3O4

> <MOLECULAR_WEIGHT>
333.388

> <EXACT_MASS>
333.168856233

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.000473338047044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-1H,2H,3H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-3.7049691365849986

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.4684538629131167

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7364605925308254

> <JCHEM_PKA_STRONGEST_BASIC>
9.531958591414794

> <JCHEM_POLAR_SURFACE_AREA>
116.22000000000001

> <JCHEM_REFRACTIVITY>
87.79539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-1H,2H,3H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.4680   -1.3492   -4.9669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.4695   -3.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3832   -1.0781   -2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -0.0675   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.6625   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.0009    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -1.4847    2.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -1.7606    3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -2.1292    4.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -2.3236    4.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -2.5250    3.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.4971    2.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0223   -1.8036    1.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5271   -1.7303    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -1.7417    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.5397   -0.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4975    0.7625   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.8833    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    1.7989   -0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.3311   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.8808    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.3132   -3.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.1115   -2.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -0.6957   -5.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -2.3263   -4.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -1.2695   -5.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    0.5203   -3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -1.9490   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.4450   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.2915   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    0.8218   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -0.8757    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.6363    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.2920    5.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -1.4536    5.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -3.1996    5.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -3.5404    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -2.4647    3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -0.4947    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -2.8207    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.5878    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -0.8263    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -2.6640   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -1.7525    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.6799   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654    1.4318   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -0.9989   -5.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 21 20  2  0
 20 16  1  0
 16 15  1  0
 15 14  1  0
  7  8  1  0
  5  4  1  0
 12 11  1  0
  4  3  1  0
 11 10  1  0
  3  2  1  0
 10  9  1  0
  2 22  1  0
  9  8  2  0
  2  1  1  0
 13 21  1  0
 22 23  2  0
 22 24  1  0
  6  5  2  0
 16 17  1  0
  6  7  1  0
 17 18  2  0
  5 21  1  0
 17 19  1  0
 13 12  1  0
 13 40  1  6
  7 12  1  0
 12 39  1  1
  6 32  1  0
 11 37  1  0
 11 38  1  0
 10 35  1  0
 10 36  1  0
  9 34  1  0
  8 33  1  0
 16 45  1  6
 15 43  1  0
 15 44  1  0
 14 41  1  0
 14 42  1  0
  4 30  1  0
  4 31  1  0
  3 28  1  0
  3 29  1  0
  2 27  1  6
  1 25  1  0
  1 26  1  0
 24 47  1  0
 19 46  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  N   UNK     0       1.468  -1.349  -4.967  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.867  -0.470  -3.822  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.383  -1.078  -2.501  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.408  -0.068  -1.345  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.879  -0.663  -0.069  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.659  -1.001   0.966  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.247  -1.485   2.199  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.156  -1.761   3.211  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.826  -2.129   4.453  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.398  -2.324   4.848  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.500  -2.525   3.627  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.208  -1.497   2.515  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.022  -1.804   1.238  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.527  -1.730   1.482  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.260  -1.742   0.155  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.857  -0.540  -0.680  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.498   0.763  -0.181  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.653   0.883   0.195  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.620   1.799  -0.222  0.00  0.00           O+0
HETATM   20  N   UNK     0      -1.392  -0.331  -0.753  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.589  -0.881   0.101  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.402  -0.313  -3.871  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.108   0.112  -2.971  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.890  -0.696  -5.081  0.00  0.00           O+0
HETATM   25  H   UNK     0       1.608  -2.326  -4.684  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.452  -1.270  -5.078  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.431   0.520  -3.995  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.999  -1.949  -2.240  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.357  -1.445  -2.629  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.429   0.292  -1.180  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.822   0.822  -1.609  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.738  -0.876   0.883  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.204  -1.636   2.943  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.598  -2.292   5.199  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.066  -1.454   5.426  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.314  -3.200   5.501  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.346  -3.540   3.236  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.545  -2.465   3.949  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.473  -0.495   2.881  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.782  -2.821   0.894  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.859  -2.588   2.079  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.785  -0.826   2.047  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.015  -2.664  -0.387  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.342  -1.753   0.329  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.219  -0.680  -1.706  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.765   1.432  -0.551  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.103  -0.999  -5.602  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    3   22    1   27                                             
CONECT    3    4    2   28   29                                             
CONECT    4    5    3   30   31                                             
CONECT    5    4    6   21                                                  
CONECT    6    5    7   32                                                  
CONECT    7    8    6   12                                                  
CONECT    8    7    9   33                                                  
CONECT    9   10    8   34                                                  
CONECT   10   11    9   35   36                                             
CONECT   11   12   10   37   38                                             
CONECT   12   11   13    7   39                                             
CONECT   13   14   21   12   40                                             
CONECT   14   13   15   41   42                                             
CONECT   15   16   14   43   44                                             
CONECT   16   20   15   17   45                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   46                                                       
CONECT   20   21   16                                                       
CONECT   21   20   13    5                                                  
CONECT   22    2   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   47                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   19                                                            
CONECT   47   24                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
    1.4680   -1.3492   -4.9669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.4695   -3.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3832   -1.0781   -2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -0.0675   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.6625   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.0009    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -1.4847    2.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -1.7606    3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -2.1292    4.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -2.3236    4.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -2.5250    3.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.4971    2.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0223   -1.8036    1.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5271   -1.7303    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -1.7417    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.5397   -0.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4975    0.7625   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.8833    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    1.7989   -0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.3311   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.8808    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.3132   -3.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.1115   -2.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -0.6957   -5.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -2.3263   -4.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -1.2695   -5.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    0.5203   -3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -1.9490   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.4450   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.2915   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    0.8218   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -0.8757    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.6363    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.2920    5.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -1.4536    5.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -3.1996    5.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -3.5404    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -2.4647    3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -0.4947    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -2.8207    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.5878    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -0.8263    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -2.6640   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -1.7525    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.6799   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654    1.4318   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -0.9989   -5.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 21 20  2  0
 20 16  1  0
 16 15  1  0
 15 14  1  0
  7  8  1  0
  5  4  1  0
 12 11  1  0
  4  3  1  0
 11 10  1  0
  3  2  1  0
 10  9  1  0
  2 22  1  0
  9  8  2  0
  2  1  1  0
 13 21  1  0
 22 23  2  0
 22 24  1  0
  6  5  2  0
 16 17  1  0
  6  7  1  0
 17 18  2  0
  5 21  1  0
 17 19  1  0
 13 12  1  0
 13 40  1  6
  7 12  1  0
 12 39  1  1
  6 32  1  0
 11 37  1  0
 11 38  1  0
 10 35  1  0
 10 36  1  0
  9 34  1  0
  8 33  1  0
 16 45  1  6
 15 43  1  0
 15 44  1  0
 14 41  1  0
 14 42  1  0
  4 30  1  0
  4 31  1  0
  3 28  1  0
  3 29  1  0
  2 27  1  6
  1 25  1  0
  1 26  1  0
 24 47  1  0
 19 46  1  0
M  END

View in JSmol

Synonyms

Value	Source
Oryzamutaate b	Generator

Chemical Formula

C₁₇H₂₃N₃O₄

Average Mass

333.3880 Da

Monoisotopic Mass

333.16886 Da

IUPAC Name

(3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-1H,2H,3H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid

Traditional Name

(3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-1H,2H,3H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3-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([H])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]

InChI Identifier

InChI=1S/C17H23N3O4/c18-12(16(21)22)6-4-10-9-20-8-2-1-3-14(20)11-5-7-13(17(23)24)19-15(10)11/h2,8-9,11-14H,1,3-7,18H2,(H,21,22)(H,23,24)/t11-,12+,13+,14-/m1/s1

InChI Key

OJUMAFDYWJDVPA-ZOBORPQBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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	JEOL database	Nakano, H., et al, Tetrahedron Lett. 51, 49 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridine carboxylic acids and derivatives

Alternative Parents

Substituents

Naphthyridine carboxylic acid
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Heterocyclic fatty acid
Tetrahydropyridine
Dicarboxylic acid or derivatives
Fatty acyl
Amino acid or derivatives
Amino acid
Ketimine
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Carboxylic acid
Allylamine
Enamine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Imine
Hydrocarbon derivative
Amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-1.7	ALOGPS
logP	-3.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.8 m³·mol⁻¹	ChemAxon
Polarizability	35 Å³	ChemAxon
Number of Rings	3	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

28287255

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102166035

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakano, H., et al. (2010). Nakano, H., et al, Tetrahedron Lett. 51, 49 (2010). Tetrahedron Lett.

Showing NP-Card for oryzamutaic acid B (NP0039743)

MOL for NP0039743 (oryzamutaic acid B)

3D MOL for NP0039743 (oryzamutaic acid B)

3D SDF for NP0039743 (oryzamutaic acid B)

3D-SDF for NP0039743 (oryzamutaic acid B)

PDB for NP0039743 (oryzamutaic acid B)

3D PDB for NP0039743 (oryzamutaic acid B)

SMILES for NP0039743 (oryzamutaic acid B)

INCHI for NP0039743 (oryzamutaic acid B)

Structure for NP0039743 (oryzamutaic acid B)

3D Structure for NP0039743 (oryzamutaic acid B)