NP-MRD: Showing NP-Card for Leucettamine C (NP0026358)

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Record Information

Version

2.0

Created at

2021-06-19 18:15:15 UTC

Updated at

2021-06-29 23:51:51 UTC

NP-MRD ID

NP0026358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leucettamine C

Provided By

JEOL Database JEOL Logo

Description

Leucettamine C is found in Leucetta, Leucetta avocado and Leucetta microraphis. Leucettamine C was first documented in 2003 (Crews, P., et al.). Based on a literature review very few articles have been published on Leucettamine C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120153D          

 30 31  0  0  0  0            999 V2000
    0.8609    7.1525   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    6.1240   -1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    5.0388   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    4.8560   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    3.6896    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    2.6842    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    1.4621    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.7994    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437    1.0844    1.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    0.1302    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047    0.0561    2.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -0.7899    2.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -1.9508    3.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.4440    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -0.9943    2.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.8842   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    4.0481   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    7.6017   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    6.7804   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    7.9356   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    5.5979   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    3.5814    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    1.0626    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -0.6805    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    0.7730    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.5039    3.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -1.6263    4.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -2.5953    2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    2.1334   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    4.1821   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  8  1  0  0  0  0
  4  3  2  0  0  0  0
 14 15  2  0  0  0  0
  3 17  1  0  0  0  0
 17 16  2  0  0  0  0
 16  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  7  6  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 10 11  1  0  0  0  0
  6  5  2  0  0  0  0
  3  2  1  0  0  0  0
 12 10  1  0  0  0  0
  2  1  1  0  0  0  0
  7 23  1  0  0  0  0
  5 22  1  0  0  0  0
  4 21  1  0  0  0  0
 17 30  1  0  0  0  0
 16 29  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END

     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.8609    7.1525   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    6.1240   -1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    5.0388   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    4.8560   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    3.6896    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    2.6842    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    1.4621    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.7994    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437    1.0844    1.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    0.1302    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047    0.0561    2.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -0.7899    2.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -1.9508    3.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.4440    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -0.9943    2.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.8842   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    4.0481   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    7.6017   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    6.7804   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    7.9356   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    5.5979   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    3.5814    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    1.0626    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -0.6805    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    0.7730    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.5039    3.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -1.6263    4.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -2.5953    2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    2.1334   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    4.1821   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  9  8  1  0
  4  3  2  0
 14 15  2  0
  3 17  1  0
 17 16  2  0
 16  6  1  0
  8  7  2  0
  8 14  1  0
  9 10  2  0
  7  6  1  0
 12 13  1  0
 14 12  1  0
 10 11  1  0
  6  5  2  0
  3  2  1  0
 12 10  1  0
  2  1  1  0
  7 23  1  0
  5 22  1  0
  4 21  1  0
 17 30  1  0
 16 29  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 11 24  1  0
 11 25  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END


  Mrv1652306192120153D          

 30 31  0  0  0  0            999 V2000
    0.8609    7.1525   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    6.1240   -1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    5.0388   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    4.8560   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    3.6896    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    2.6842    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    1.4621    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.7994    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437    1.0844    1.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    0.1302    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047    0.0561    2.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -0.7899    2.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -1.9508    3.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.4440    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -0.9943    2.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.8842   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    4.0481   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    7.6017   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    6.7804   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    7.9356   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    5.5979   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    3.5814    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    1.0626    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -0.6805    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    0.7730    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.5039    3.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -1.6263    4.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -2.5953    2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    2.1334   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    4.1821   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  8  1  0  0  0  0
  4  3  2  0  0  0  0
 14 15  2  0  0  0  0
  3 17  1  0  0  0  0
 17 16  2  0  0  0  0
 16  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  7  6  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 10 11  1  0  0  0  0
  6  5  2  0  0  0  0
  3  2  1  0  0  0  0
 12 10  1  0  0  0  0
  2  1  1  0  0  0  0
  7 23  1  0  0  0  0
  5 22  1  0  0  0  0
  4 21  1  0  0  0  0
 17 30  1  0  0  0  0
 16 29  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C1=N\C(=C(\[H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C(=O)N1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O2/c1-15-11(16)10(14-12(15)13)7-8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H2,13,14)/b10-7-

> <INCHI_KEY>
GWKCHEJMMQELNU-YFHOEESVSA-N

> <FORMULA>
C12H13N3O2

> <MOLECULAR_WEIGHT>
231.255

> <EXACT_MASS>
231.100776671

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.847829900733206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-2-amino-4-[(4-methoxyphenyl)methylidene]-1-methyl-4,5-dihydro-1H-imidazol-5-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.8133357370000002

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.366841585412733

> <JCHEM_POLAR_SURFACE_AREA>
67.92

> <JCHEM_REFRACTIVITY>
65.26660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-2-amino-5-[(4-methoxyphenyl)methylidene]-3-methylimidazol-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.8609    7.1525   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    6.1240   -1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    5.0388   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    4.8560   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    3.6896    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    2.6842    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    1.4621    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.7994    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437    1.0844    1.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    0.1302    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047    0.0561    2.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -0.7899    2.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -1.9508    3.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.4440    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -0.9943    2.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.8842   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    4.0481   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    7.6017   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    6.7804   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    7.9356   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    5.5979   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    3.5814    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    1.0626    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -0.6805    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    0.7730    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.5039    3.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -1.6263    4.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -2.5953    2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    2.1334   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    4.1821   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  9  8  1  0
  4  3  2  0
 14 15  2  0
  3 17  1  0
 17 16  2  0
 16  6  1  0
  8  7  2  0
  8 14  1  0
  9 10  2  0
  7  6  1  0
 12 13  1  0
 14 12  1  0
 10 11  1  0
  6  5  2  0
  3  2  1  0
 12 10  1  0
  2  1  1  0
  7 23  1  0
  5 22  1  0
  4 21  1  0
 17 30  1  0
 16 29  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 11 24  1  0
 11 25  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.861   7.152  -1.896  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.838   6.124  -1.987  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.669   5.039  -1.173  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.640   4.856  -0.251  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.586   3.690   0.525  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.549   2.684   0.384  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.557   1.462   1.202  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.494   0.799   1.675  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.844   1.084   1.513  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.460   0.130   2.143  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.805   0.056   2.211  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.655  -0.790   2.731  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.044  -1.951   3.493  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.642  -0.444   2.483  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.672  -0.994   2.822  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.588   2.884  -0.534  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.642   4.048  -1.307  0.00  0.00           C+0
HETATM   18  H   UNK     0       0.853   7.602  -0.898  0.00  0.00           H+0
HETATM   19  H   UNK     0      -0.132   6.780  -2.172  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.132   7.936  -2.611  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.137   5.598  -0.103  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.223   3.581   1.244  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.547   1.063   1.418  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.299  -0.681   2.688  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.341   0.773   1.739  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.170  -2.504   3.845  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.648  -1.626   4.346  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.662  -2.595   2.861  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.364   2.133  -0.665  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.451   4.182  -2.021  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    3    1                                                       
CONECT    3    4   17    2                                                  
CONECT    4    5    3   21                                                  
CONECT    5    4    6   22                                                  
CONECT    6   16    7    5                                                  
CONECT    7    8    6   23                                                  
CONECT    8    9    7   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   24   25                                                  
CONECT   12   13   14   10                                                  
CONECT   13   12   26   27   28                                             
CONECT   14   15    8   12                                                  
CONECT   15   14                                                            
CONECT   16   17    6   29                                                  
CONECT   17    3   16   30                                                  
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    4                                                            
CONECT   22    5                                                            
CONECT   23    7                                                            
CONECT   24   11                                                            
CONECT   25   11                                                            
CONECT   26   13                                                            
CONECT   27   13                                                            
CONECT   28   13                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

RDKit          3D

30 31  0  0  0  0  0  0  0  0999 V2000
    0.8609    7.1525   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    6.1240   -1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    5.0388   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    4.8560   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    3.6896    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    2.6842    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    1.4621    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.7994    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437    1.0844    1.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    0.1302    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047    0.0561    2.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -0.7899    2.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -1.9508    3.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.4440    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -0.9943    2.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.8842   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    4.0481   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    7.6017   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    6.7804   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    7.9356   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    5.5979   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    3.5814    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    1.0626    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -0.6805    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    0.7730    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.5039    3.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -1.6263    4.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -2.5953    2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    2.1334   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    4.1821   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  9  8  1  0
  4  3  2  0
 14 15  2  0
  3 17  1  0
 17 16  2  0
 16  6  1  0
  8  7  2  0
  8 14  1  0
  9 10  2  0
  7  6  1  0
 12 13  1  0
 14 12  1  0
 10 11  1  0
  6  5  2  0
  3  2  1  0
 12 10  1  0
  2  1  1  0
  7 23  1  0
  5 22  1  0
  4 21  1  0
 17 30  1  0
 16 29  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 11 24  1  0
 11 25  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₃N₃O₂

Average Mass

231.2550 Da

Monoisotopic Mass

231.10078 Da

IUPAC Name

(4Z)-2-amino-4-[(4-methoxyphenyl)methylidene]-1-methyl-4,5-dihydro-1H-imidazol-5-one

Traditional Name

(5Z)-2-amino-5-[(4-methoxyphenyl)methylidene]-3-methylimidazol-4-one

CAS Registry Number

Not Available

SMILES

[H]N([H])C1=N\C(=C(\[H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C(=O)N1C([H])([H])[H]

InChI Identifier

InChI=1S/C12H13N3O2/c1-15-11(16)10(14-12(15)13)7-8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H2,13,14)/b10-7-

InChI Key

GWKCHEJMMQELNU-YFHOEESVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Leucetta	JEOL database	Crews, P., et al, J. Nat. Prod. 66, 177 (2003)
Leucetta avocado	LOTUS Database	35616633
Leucetta microraphis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Imidazolinone
Benzenoid
2-imidazoline
Guanidine
Ether
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.84	ALOGPS
logP	0.81	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	2.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.27 m³·mol⁻¹	ChemAxon
Polarizability	24.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

558868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

643768

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Crews, P., et al. (2003). Crews, P., et al, J. Nat. Prod. 66, 177 (2003). J. Nat. Prod..

Showing NP-Card for Leucettamine C (NP0026358)

MOL for NP0026358 (Leucettamine C)

3D MOL for NP0026358 (Leucettamine C)

3D SDF for NP0026358 (Leucettamine C)

3D-SDF for NP0026358 (Leucettamine C)

PDB for NP0026358 (Leucettamine C)

3D PDB for NP0026358 (Leucettamine C)

SMILES for NP0026358 (Leucettamine C)

INCHI for NP0026358 (Leucettamine C)

Structure for NP0026358 (Leucettamine C)

3D Structure for NP0026358 (Leucettamine C)