NP-MRD: Showing NP-Card for (2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid (NP0280436)

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Record Information

Version

2.0

Created at

2022-09-09 06:13:55 UTC

Updated at

2022-09-09 06:13:55 UTC

NP-MRD ID

NP0280436

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid

Description

Anthocerodiazonin 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. (2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid is found in Anthoceros agrestis. Based on a literature review very few articles have been published on Anthocerodiazonin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208132D          

 26 28  0  0  0  0            999 V2000
    2.6936   -0.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    2.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    2.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    0.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    1.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  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  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26  4  1  4  0  0  0
M  END

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.9997    0.8118   -2.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604    1.5894   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815    2.9552   -1.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    1.0855   -0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3709    0.3506    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -1.0669    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -1.9706    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -3.3216    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -3.7949    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -2.8882    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -1.4609    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -0.6897    1.2957 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    0.1696    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329    1.4593    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    2.1011   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    1.0839   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    0.3191   -1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -0.6238   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -0.8328   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908   -1.7775   -1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.0729    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -0.2829    1.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    0.8603    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    2.3424    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436    3.5214    1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    2.1904    0.4189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    3.2786   -2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.4775   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    0.8116    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    0.4454    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -1.5976    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -3.9712    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003   -4.8730    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -3.3001    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -0.9089    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -0.2447    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    2.8802    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    2.5166   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.4613   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -1.2228   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -2.3283   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181    0.2684    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    1.4658    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    3.7837    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  1  0
 24 26  2  0
 26  4  1  0
 11  6  1  0
 23 16  1  0
  3 27  1  0
  4 28  1  6
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
M  END


  Mrv1652309092208132D          

 26 28  0  0  0  0            999 V2000
    2.6936   -0.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    2.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    2.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    0.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    1.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  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  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26  4  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0280436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1CC2=CC=CC=C2N\C=C(CC2=CC=C(O)C(O)=C2)/C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O5/c22-16-6-5-11(8-17(16)23)7-13-10-20-14-4-2-1-3-12(14)9-15(19(25)26)21-18(13)24/h1-6,8,10,15,20,22-23H,7,9H2,(H,21,24)(H,25,26)/b13-10-

> <INCHI_KEY>
LNYMOKVIVBHJEW-RAXLEYEMSA-N

> <FORMULA>
C19H18N2O5

> <MOLECULAR_WEIGHT>
354.362

> <EXACT_MASS>
354.121571688

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.921386185098896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1H-1,5-benzodiazonine-6-carboxylic acid

> <JCHEM_LOGP>
2.7097948843333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.743008050072716

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6768693621176562

> <JCHEM_PKA_STRONGEST_BASIC>
1.0637622945357466

> <JCHEM_POLAR_SURFACE_AREA>
122.38000000000001

> <JCHEM_REFRACTIVITY>
96.6546

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1H-1,5-benzodiazonine-6-carboxylic 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  O   UNK     0       5.028  -1.273   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.581  -0.747   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.401  -1.736   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.313   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.797   1.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.807   2.217   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.527   1.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.860   2.217   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.860   3.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.527   4.527   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.807   3.757   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.797   4.937   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.313   5.204   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.647   4.434   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.827   5.424   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.274   4.897   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.454   5.887   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.901   5.361   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.168   3.844   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.615   3.317   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.989   2.854   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.256   1.338   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.541   3.381   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.174   2.987   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.714   2.987   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       4.647   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24   14   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    4                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈N₂O₅

Average Mass

354.3620 Da

Monoisotopic Mass

354.12157 Da

IUPAC Name

3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1H-1,5-benzodiazonine-6-carboxylic acid

Traditional Name

3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1H-1,5-benzodiazonine-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CC2=CC=CC=C2N\C=C(CC2=CC=C(O)C(O)=C2)/C(O)=N1

InChI Identifier

InChI=1S/C19H18N2O5/c22-16-6-5-11(8-17(16)23)7-13-10-20-14-4-2-1-3-12(14)9-15(19(25)26)21-18(13)24/h1-6,8,10,15,20,22-23H,7,9H2,(H,21,24)(H,25,26)/b13-10-

InChI Key

LNYMOKVIVBHJEW-RAXLEYEMSA-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
Anthoceros agrestis	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
Catechol
1-hydroxy-4-unsubstituted benzenoid
Phenol
Secondary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Amino acid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary amine
Monocarboxylic acid or derivatives
Enamine
Carboxylic acid
Allylamine
Azacycle
Organoheterocyclic compound
Amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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
logP	2.71	ChemAxon
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	1.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	122.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.65 m³·mol⁻¹	ChemAxon
Polarizability	35.92 Å³	ChemAxon
Number of Rings	3	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

C00027873

Chemspider ID

57460278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Anthoceros agrestis

METLIN ID

Not Available

PubChem Compound

101676242

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid (NP0280436)

MOL for NP0280436 ((2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid)

3D MOL for NP0280436 ((2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid)

3D SDF for NP0280436 ((2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid)

3D-SDF for NP0280436 ((2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid)

PDB for NP0280436 ((2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid)

3D PDB for NP0280436 ((2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid)

SMILES for NP0280436 ((2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid)

INCHI for NP0280436 ((2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid)

Structure for NP0280436 ((2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid)

3D Structure for NP0280436 ((2z)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-6,7-dihydro-1h-1,5-benzodiazonine-6-carboxylic acid)