NP-MRD: Showing NP-Card for (2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid (NP0284939)

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Record Information

Version

2.0

Created at

2022-09-09 12:52:55 UTC

Updated at

2022-09-09 12:52:55 UTC

NP-MRD ID

NP0284939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid

Description

ZINC31161730 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. (2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid is found in Eleutherococcus senticosus. Based on a literature review very few articles have been published on ZINC31161730.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092214522D          

 32 32  0  0  1  0            999 V2000
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 68 68  0  0  0  0  0  0  0  0999 V2000
   -7.1312    1.1100   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4299   -0.2933   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720   -1.2298   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   -0.9546    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6837    1.9048    3.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    0.0409    1.8731 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9965   -0.6251    2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -1.9474    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783   -1.9184    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -1.0961   -0.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -0.4689   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -0.5786   -2.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    0.3485   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214    0.4729   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062   -0.2163    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571    1.3332   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8666    0.4235   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970   -0.5807   -2.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -0.7931    2.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -0.2294    2.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -1.0076    2.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6694   -0.6449   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849    0.1009   -2.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4755   -0.2476   -3.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1270    1.2231    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    1.4593   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0140    1.7293   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8509   -2.2444   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409   -2.8973    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.1393    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   -0.4874    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    2.4015    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.7254    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    3.0248    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    2.1178    3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    1.0412    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711    2.4150    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.1767    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -0.8212    3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.0483    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939   -2.3517    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -2.6411    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -2.9571   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -1.6065   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -0.9857   -3.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    0.8718   -2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    0.1542    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -1.3210    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6079    0.0474    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066    1.7973   -2.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260    2.0967   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.1100   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473    0.9297   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -0.1328   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0367   -1.0830   -3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  9 10  1  0
 10 11  1  0
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 12 13  1  0
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 17 18  1  0
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 22 23  1  0
 22 24  1  0
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 25 26  1  0
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 27 28  2  0
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 28 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  6
 13 45  1  0
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 16 50  1  0
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 25 60  1  0
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 26 62  1  0
 29 63  1  0
M  END


  Mrv1652309092214522D          

 32 32  0  0  1  0            999 V2000
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCO)=C/C(O)=NCCC[C@H]1N=C(O)[C@@H](CCCN=C(O)\C=C(/C)CCO)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N4O6/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)26-18(22(32)25-17)6-4-10-24-20(30)14-16(2)8-12-28/h13-14,17-18,27-28H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)(H,26,31)/b15-13+,16-14+/t17-,18-/m1/s1

> <INCHI_KEY>
CNQCBOHTKBVCFM-BYKFRXHUSA-N

> <FORMULA>
C22H36N4O6

> <MOLECULAR_WEIGHT>
452.552

> <EXACT_MASS>
452.263484895

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.59574133001249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-{3-[(2R,5R)-5-(3-{[(2E)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid

> <JCHEM_LOGP>
-2.791761501661252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.712150369964508

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1427798866376975

> <JCHEM_PKA_STRONGEST_BASIC>
7.251689103403369

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
123.25739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-{3-[(2R,5R)-5-(3-{[(2E)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   14   28                                                       
CONECT   28   27   10   29                                                  
CONECT   29   28                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₆N₄O₆

Average Mass

452.5520 Da

Monoisotopic Mass

452.26348 Da

IUPAC Name

(2E)-N-{3-[(2R,5R)-5-(3-{[(2E)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid

Traditional Name

(2E)-N-{3-[(2R,5R)-5-(3-{[(2E)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid

CAS Registry Number

Not Available

SMILES

C\C(CCO)=C/C(O)=NCCC[C@H]1N=C(O)[C@@H](CCCN=C(O)\C=C(/C)CCO)N=C1O

InChI Identifier

InChI=1S/C22H36N4O6/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)26-18(22(32)25-17)6-4-10-24-20(30)14-16(2)8-12-28/h13-14,17-18,27-28H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)(H,26,31)/b15-13+,16-14+/t17-,18-/m1/s1

InChI Key

CNQCBOHTKBVCFM-BYKFRXHUSA-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
Eleutherococcus senticosus	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
Dioxopiperazine
2,5-dioxopiperazine
1,4-diazinane
N-acyl-amine
Piperazine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-2.8	ChemAxon
pKa (Strongest Acidic)	2.14	ChemAxon
pKa (Strongest Basic)	7.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	123.26 m³·mol⁻¹	ChemAxon
Polarizability	50.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

62339966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

38354660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid (NP0284939)

MOL for NP0284939 ((2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid)

3D MOL for NP0284939 ((2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid)

3D SDF for NP0284939 ((2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid)

3D-SDF for NP0284939 ((2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid)

PDB for NP0284939 ((2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid)

3D PDB for NP0284939 ((2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid)

SMILES for NP0284939 ((2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid)

INCHI for NP0284939 ((2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid)

Structure for NP0284939 ((2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid)

3D Structure for NP0284939 ((2e)-n-{3-[(2r,5r)-5-(3-{[(2e)-1,5-dihydroxy-3-methylpent-2-en-1-ylidene]amino}propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-5-hydroxy-3-methylpent-2-enimidic acid)