NP-MRD: Showing NP-Card for 6'-Debromo-trans-3,4-dihydrohamacanthin A (NP0068803)

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Record Information

Version

2.0

Created at

2022-04-28 14:03:37 UTC

Updated at

2022-04-28 14:03:37 UTC

NP-MRD ID

NP0068803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6'-Debromo-trans-3,4-dihydrohamacanthin A

Description

CHEMBL425466 belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. 6'-Debromo-trans-3,4-dihydrohamacanthin A is found in Rhaphisia lacazei. Based on a literature review very few articles have been published on CHEMBL425466.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216032D          

 26 30  0  0  1  0            999 V2000
   -0.6783    3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    4.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    5.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    5.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    4.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    3.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    6.0364    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    4.1879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
M  END

     RDKit          3D

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.4256   -0.1792   -2.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -0.7190   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -1.4432   -1.3694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368   -1.7634   -0.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2234   -0.6426    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.0306    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839    0.9654    2.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    1.0141    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    1.7953    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5656    1.6306   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0929    2.7542   -0.6539 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    0.6316   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -0.1816   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    0.0222    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179   -2.3045    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.7196    0.6133 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -0.6322   -0.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4066   -0.4900   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -1.2017   -1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624   -0.7381   -1.5816 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    0.2364   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466    1.0160   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    1.9612    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    2.1175    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    1.3502    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.4100   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.7046   -2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003   -2.5814   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -0.2729    2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    1.6076    2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    2.5896    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091    0.4809   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139   -0.9638   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -2.1910    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -3.4211    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -2.4698    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300    0.2905    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -1.9703   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388   -1.0712   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207    0.8941   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    2.5693    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    2.8650    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    1.4900    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 17  2  1  0
  2  1  2  0
  2  3  1  0
  8  9  2  0
  9 10  1  0
  5 14  1  0
  3  4  1  0
 26 18  1  0
 26 21  1  0
 12 32  1  0
 13 33  1  0
  7 30  1  0
  6 29  1  0
  4 28  1  6
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  1
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
  3 27  1  0
  9 31  1  0
M  END


  Mrv1652304282216032D          

 26 30  0  0  1  0            999 V2000
   -0.6783    3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    4.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    5.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    5.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    4.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    3.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    6.0364    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    4.1879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0068803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
BrC1=CC=C2C(NC=C2[C@@H]2CN[C@@H](C3=CNC4=CC=CC=C34)C(=O)N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17BrN4O/c21-11-5-6-13-14(8-23-17(13)7-11)18-10-24-19(20(26)25-18)15-9-22-16-4-2-1-3-12(15)16/h1-9,18-19,22-24H,10H2,(H,25,26)/t18-,19-/m0/s1

> <INCHI_KEY>
ZUARLAYXSWWXPU-OALUTQOASA-N

> <FORMULA>
C20H17BrN4O

> <MOLECULAR_WEIGHT>
409.287

> <EXACT_MASS>
408.058574

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
40.2344292815643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6R)-6-(6-bromo-1H-indol-3-yl)-3-(1H-indol-3-yl)piperazin-2-one

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.2172595490000004

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.492877332000102

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.68322563688117

> <JCHEM_PKA_STRONGEST_BASIC>
6.596501561422941

> <JCHEM_POLAR_SURFACE_AREA>
72.71000000000001

> <JCHEM_REFRACTIVITY>
103.96440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R)-6-(6-bromo-1H-indol-3-yl)-3-(1H-indol-3-yl)piperazin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.266   7.047   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.171   8.293   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.545   9.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.013   9.861   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.892   8.615   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.265   7.208   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0       0.613  11.268   0.000  0.00  0.00          Br+0
HETATM    8  N   UNK     0      -3.636   7.817   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.636   6.277   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.171   5.802   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.696   4.337   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.189   4.017   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.793   2.232   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.250   1.728   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    1   11                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   18   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₇BrN₄O

Average Mass

409.2870 Da

Monoisotopic Mass

408.05857 Da

IUPAC Name

(3S,6R)-6-(6-bromo-1H-indol-3-yl)-3-(1H-indol-3-yl)piperazin-2-one

Traditional Name

(3S,6R)-6-(6-bromo-1H-indol-3-yl)-3-(1H-indol-3-yl)piperazin-2-one

CAS Registry Number

Not Available

SMILES

BrC1=CC=C2C(NC=C2[C@@H]2CN[C@@H](C3=CNC4=CC=CC=C34)C(=O)N2)=C1

InChI Identifier

InChI=1S/C20H17BrN4O/c21-11-5-6-13-14(8-23-17(13)7-11)18-10-24-19(20(26)25-18)15-9-22-16-4-2-1-3-12(15)16/h1-9,18-19,22-24H,10H2,(H,25,26)/t18-,19-/m0/s1

InChI Key

ZUARLAYXSWWXPU-OALUTQOASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Rhaphisia lacazei	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

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 acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Aryl bromide
Aryl halide
1,4-diazinane
Benzenoid
Substituted pyrrole
Piperazine
Heteroaromatic compound
Pyrrole
Carboxamide group
Secondary carboxylic acid amide
Lactam
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organohalogen compound
Organobromide
Organonitrogen compound
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	3.24	ALOGPS
logP	3.22	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.71 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.96 m³·mol⁻¹	ChemAxon
Polarizability	40.23 Å³	ChemAxon
Number of Rings	5	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

9010621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10835322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6'-Debromo-trans-3,4-dihydrohamacanthin A (NP0068803)

MOL for NP0068803 (6'-Debromo-trans-3,4-dihydrohamacanthin A)

3D MOL for NP0068803 (6'-Debromo-trans-3,4-dihydrohamacanthin A)

3D SDF for NP0068803 (6'-Debromo-trans-3,4-dihydrohamacanthin A)

3D-SDF for NP0068803 (6'-Debromo-trans-3,4-dihydrohamacanthin A)

PDB for NP0068803 (6'-Debromo-trans-3,4-dihydrohamacanthin A)

3D PDB for NP0068803 (6'-Debromo-trans-3,4-dihydrohamacanthin A)

SMILES for NP0068803 (6'-Debromo-trans-3,4-dihydrohamacanthin A)

INCHI for NP0068803 (6'-Debromo-trans-3,4-dihydrohamacanthin A)

Structure for NP0068803 (6'-Debromo-trans-3,4-dihydrohamacanthin A)

3D Structure for NP0068803 (6'-Debromo-trans-3,4-dihydrohamacanthin A)