NP-MRD: Showing NP-Card for 3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione (NP0241836)

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Record Information

Version

1.0

Created at

2022-09-07 02:00:51 UTC

Updated at

2022-09-07 02:00:51 UTC

NP-MRD ID

NP0241836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione

Description

3'-Methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)-1,1',2,2',3',5'-hexahydrospiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione 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. 3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione is found in Actinoalloteichus cyanogriseus. It was first documented in 2022 (PMID: 36088123). Based on a literature review a significant number of articles have been published on 3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)-1,1',2,2',3',5'-hexahydrospiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione (PMID: 36088122) (PMID: 36088121) (PMID: 36088120) (PMID: 36088119).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204002D          

 31 35  0  0  0  0            999 V2000
    3.7100   -2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -0.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -2.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -3.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    1.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500    1.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803    2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445    0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689   -0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -0.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -0.3331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 16 31  1  0  0  0  0
  3 31  1  0  0  0  0
M  END

     RDKit          3D

 52 56  0  0  0  0  0  0  0  0999 V2000
   -0.8292    0.3138    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    1.4659    1.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    1.3210    0.0510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0284    2.6926   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    0.3129   -0.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    0.2249   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -0.7940   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054   -0.9413    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851   -0.0255   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3536   -0.2217   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8625   -1.3478    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0094   -2.2981    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692   -2.0697    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -0.6452   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -1.6629   -1.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -0.2314   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -0.5980   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    0.3854   -0.6759 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6092    0.9252   -1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    1.5284   -2.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    0.6602   -1.5114 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    1.0274   -2.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   -0.0368   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336   -0.5303    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -1.1926    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -1.3700    2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.8819    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -0.2205    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    1.3886   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    2.4350    0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    0.9565   -0.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    0.5664    3.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.5209    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -0.0508    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    2.6702   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    3.3843   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    3.0581   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975    1.0274   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.5803    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    0.8780   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0195    0.5357   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9208   -1.5527    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733   -3.2095    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -2.8070    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -1.4711   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    1.5578   -3.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    1.6946   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    0.1347   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260   -0.3775   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8581   -1.5623    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -1.8885    3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.0564    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
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  5 14  1  0
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 18 17  1  6
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 29 30  2  0
 29 31  1  0
 31  3  1  0
 13  8  1  0
 31 16  1  0
 28 18  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
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  4 37  1  0
  6 38  1  0
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 22 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END


  Mrv1652309072204002D          

 31 35  0  0  0  0            999 V2000
    3.7100   -2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -0.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -2.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -3.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    1.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500    1.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803    2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445    0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689   -0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8806   -0.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -0.3331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 23 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 16 31  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1(C)N(C=CC2=CC=CC=C2)C(=O)C2=CC3(C(=O)N(C)C4=CC=CC=C34)C(=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N3O4/c1-23(31-3)26(14-13-16-9-5-4-6-10-16)20(28)19-15-24(22(30)27(19)23)17-11-7-8-12-18(17)25(2)21(24)29/h4-15H,1-3H3

> <INCHI_KEY>
PLQBGVIHNRFEKK-UHFFFAOYSA-N

> <FORMULA>
C24H21N3O4

> <MOLECULAR_WEIGHT>
415.449

> <EXACT_MASS>
415.153206168

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.380690199367834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)-1,1',2,2',3',5'-hexahydrospiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione

> <JCHEM_LOGP>
2.396775160333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9324008647119597

> <JCHEM_POLAR_SURFACE_AREA>
70.16

> <JCHEM_REFRACTIVITY>
116.01559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       6.925  -4.268   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.334  -2.846   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.271  -1.623   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.389  -2.682   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.957  -0.820   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.535  -1.411   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.335  -2.938   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.913  -3.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.714  -5.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.291  -5.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.069  -4.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.268  -3.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.690  -2.592   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.315   0.678   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.313   1.848   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.850   0.800   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.020   1.802   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.334   0.998   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.692   2.496   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.690   3.666   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      12.227   2.619   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.030   3.933   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.818   1.197   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.270   0.684   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.552  -0.830   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.382  -1.831   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.930  -1.319   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.648   0.195   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.976  -0.499   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.977  -1.669   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       8.441  -0.622   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   31                                             
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   28   29                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   18                                                  
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   16    3                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₁N₃O₄

Average Mass

415.4490 Da

Monoisotopic Mass

415.15321 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1(C)N(C=CC2=CC=CC=C2)C(=O)C2=CC3(C(=O)N(C)C4=CC=CC=C34)C(=O)N12

InChI Identifier

InChI=1S/C24H21N3O4/c1-23(31-3)26(14-13-16-9-5-4-6-10-16)20(28)19-15-24(22(30)27(19)23)17-11-7-8-12-18(17)25(2)21(24)29/h4-15H,1-3H3

InChI Key

PLQBGVIHNRFEKK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinoalloteichus cyanogriseus	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
Indole or derivatives
Styrene
Benzenoid
Imidazolidinone
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrroline
Imidazolidine
Orthocarboxylic acid derivative
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163021765

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu X, Rothrock MJ Jr, Reeves J, Kumar GD, Mishra A: Using E. coli population to predict foodborne pathogens in pastured poultry farms. Food Microbiol. 2022 Dec;108:104092. doi: 10.1016/j.fm.2022.104092. Epub 2022 Jul 14. [PubMed:36088123 ]
Lanzl MI, Zwietering MH, Abee T, den Besten HMW: Combining enrichment with multiplex real-time PCR leads to faster detection and identification of Campylobacter spp. in food compared to ISO 10272-1:2017. Food Microbiol. 2022 Dec;108:104117. doi: 10.1016/j.fm.2022.104117. Epub 2022 Aug 19. [PubMed:36088122 ]
Cacciatore FA, Maders C, Alexandre B, Barreto Pinilla CM, Brandelli A, da Silva Malheiros P: Carvacrol encapsulation into nanoparticles produced from chia and flaxseed mucilage: Characterization, stability and antimicrobial activity against Salmonella and Listeria monocytogenes. Food Microbiol. 2022 Dec;108:104116. doi: 10.1016/j.fm.2022.104116. Epub 2022 Aug 18. [PubMed:36088121 ]
Liu X, Li Y, Micallef SA: Developmentally related and drought-induced shifts in the kale metabolome limited Salmonella enterica association, providing novel insights to enhance food safety. Food Microbiol. 2022 Dec;108:104113. doi: 10.1016/j.fm.2022.104113. Epub 2022 Aug 18. [PubMed:36088120 ]
Dos Santos AMP, Panzenhagen P, Ferrari RG, Conte-Junior CA: Large-scale genomic analysis reveals the pESI-like megaplasmid presence in Salmonella Agona, Muenchen, Schwarzengrund, and Senftenberg. Food Microbiol. 2022 Dec;108:104112. doi: 10.1016/j.fm.2022.104112. Epub 2022 Aug 12. [PubMed:36088119 ]
LOTUS database [Link]

Showing NP-Card for 3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione (NP0241836)

MOL for NP0241836 (3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione)

3D MOL for NP0241836 (3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione)

3D SDF for NP0241836 (3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione)

3D-SDF for NP0241836 (3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione)

PDB for NP0241836 (3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione)

3D PDB for NP0241836 (3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione)

SMILES for NP0241836 (3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione)

INCHI for NP0241836 (3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione)

Structure for NP0241836 (3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione)

3D Structure for NP0241836 (3'-methoxy-1,3'-dimethyl-2'-(2-phenylethenyl)spiro[indole-3,6'-pyrrolo[1,2-c]imidazole]-1',2,5'-trione)