NP-MRD: Showing NP-Card for discorhabdin K (NP0331838)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2023-09-25 19:09:08 UTC

Updated at

2024-09-03 04:17:10 UTC

NP-MRD ID

NP0331838

Natural Product DOI

https://doi.org/10.57994/0945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

discorhabdin K

Description

(1S)-1-carboxy-2-(4-{[(3R,10S)-6,13-dioxo-9-thia-11,15,20-triazahexacyclo[12.6.1.1³,¹⁰.0²,¹².0³,⁸.0¹⁷,²¹]Docosa-1(20),2(12),4,7,14(21),16-hexaen-4-ylidene]sulfanyl}-1-methyl-1H-imidazol-5-yl)ethan-1-aminium belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. discorhabdin K was first documented in 2023 (PMID: 37755087). Based on a literature review very few articles have been published on (1S)-1-carboxy-2-(4-{[(3R,10S)-6,13-dioxo-9-thia-11,15,20-triazahexacyclo[12.6.1.1³,¹⁰.0²,¹².0³,⁸.0¹⁷,²¹]Docosa-1(20),2(12),4,7,14(21),16-hexaen-4-ylidene]sulfanyl}-1-methyl-1H-imidazol-5-yl)ethan-1-aminium.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 09252319092D          

 37 43  0  0  1  0            999 V2000
    3.3434   -3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -1.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -0.2867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -0.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.0940    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    2.4077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3750    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    0.9430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5088    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    2.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778    1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    2.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   -1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -0.6327    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0900    0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    0.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893   -2.0346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3615   -2.8276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -2.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -1.0424    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 28  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
  5 31  2  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  CHG  1  27   1
M  END


  Mrv2104 09252319092D          

 37 43  0  0  1  0            999 V2000
    3.3434   -3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -1.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -0.2867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -0.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.0940    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    2.4077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3750    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    0.9430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5088    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    2.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778    1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    2.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   -1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -0.6327    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0900    0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    0.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893   -2.0346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3615   -2.8276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -2.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -1.0424    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 28  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
  5 31  2  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  CHG  1  27   1
M  END
> <DATABASE_ID>
NP0331838

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=NC(SC2=CC(=O)C=C3S[C@H]4C[C@@]23C2=C(N4)C(=O)C3=C4C(CC[NH+]=C24)=CN3)=C1C[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N6O4S2/c1-31-9-29-23(13(31)6-12(26)24(34)35)37-15-5-11(32)4-14-25(15)7-16(36-14)30-21-18(25)19-17-10(2-3-27-19)8-28-20(17)22(21)33/h4-5,8-9,12,16,28,30H,2-3,6-7,26H2,1H3,(H,34,35)/p+1/t12-,16-,25-/m0/s1

> <INCHI_KEY>
IDKHPZRITBPAFQ-XLCLBUIJSA-O

> <FORMULA>
C25H23N6O4S2

> <MOLECULAR_WEIGHT>
535.62

> <EXACT_MASS>
535.121672013

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
53.07305503709424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,10S)-4-({5-[(2S)-2-amino-2-carboxyethyl]-1-methyl-1H-imidazol-4-yl}sulfanyl)-6,13-dioxo-9-thia-11,15,20-triazahexacyclo[12.6.1.1^{3,10}.0^{2,12}.0^{3,8}.0^{17,21}]docosa-1(20),2(12),4,7,14(21),16-hexaen-20-ium

> <JCHEM_LOGP>
-2.8731771119655276

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.28419217640606

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5867310378642152

> <JCHEM_PKA_STRONGEST_BASIC>
9.362030634325528

> <JCHEM_POLAR_SURFACE_AREA>
157.07

> <JCHEM_REFRACTIVITY>
157.3733

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,10S)-4-({5-[(2S)-2-amino-2-carboxyethyl]-1-methylimidazol-4-yl}sulfanyl)-6,13-dioxo-9-thia-11,15,20-triazahexacyclo[12.6.1.1^{3,10}.0^{2,12}.0^{3,8}.0^{17,21}]docosa-1(20),2(12),4,7,14(21),16-hexaen-20-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-SEP-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-SEP-23         0                                  
HETATM    1  C   UNK     0       6.241  -5.796   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.425  -4.489   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.889  -4.381   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.517  -2.887   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.824  -2.071   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       4.932  -0.535   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       6.316   0.139   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.576  -0.793   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.989  -0.154   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.233  -1.061   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.164   1.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.915   2.288   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       8.004   3.909   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0       6.484   4.494   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.300   3.141   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.359   1.760   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.683   1.934   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.887   3.342   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.853   4.625   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.385   3.289   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.597   4.612   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.603   1.962   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.361   0.621   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.321  -0.514   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.784  -1.983   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.287  -2.316   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.328  -1.181   0.000  0.00  0.00           N+1
HETATM   28  C   UNK     0       3.901   0.608   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.080   0.125   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.094   1.655   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.003  -3.062   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.497  -2.690   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.567  -3.798   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.142  -5.278   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      10.061  -3.426   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.130  -4.534   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.486  -1.946   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15    7   12   17                                             
CONECT   17   16   18   28                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   17   23                                                  
CONECT   29   24   30                                                       
CONECT   30   29   22                                                       
CONECT   31    5    2   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Value	Source
(1S)-1-Carboxy-2-(4-{[(3R,10S)-6,13-dioxo-9-thia-11,15,20-triazahexacyclo[12.6.1.1,.0,.0,.0,]docosa-1(20),2(12),4,7,14(21),16-hexaen-4-ylidene]sulphanyl}-1-methyl-1H-imidazol-5-yl)ethan-1-aminium	Generator

Chemical Formula

C₂₅H₂₃N₆O₄S₂

Average Mass

535.6200 Da

Monoisotopic Mass

535.12167 Da

IUPAC Name

(3S,10S)-4-({5-[(2S)-2-amino-2-carboxyethyl]-1-methyl-1H-imidazol-4-yl}sulfanyl)-6,13-dioxo-9-thia-11,15,20-triazahexacyclo[12.6.1.1^{3,10}.0^{2,12}.0^{3,8}.0^{17,21}]docosa-1(20),2(12),4,7,14(21),16-hexaen-20-ium

Traditional Name

(3S,10S)-4-({5-[(2S)-2-amino-2-carboxyethyl]-1-methylimidazol-4-yl}sulfanyl)-6,13-dioxo-9-thia-11,15,20-triazahexacyclo[12.6.1.1^{3,10}.0^{2,12}.0^{3,8}.0^{17,21}]docosa-1(20),2(12),4,7,14(21),16-hexaen-20-ium

CAS Registry Number

Not Available

SMILES

CN1C=NC(SC2=CC(=O)C=C3S[C@H]4C[C@@]23C2=C(N4)C(=O)C3=C4C(CC[NH+]=C24)=CN3)=C1C[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C25H22N6O4S2/c1-31-9-29-23(13(31)6-12(26)24(34)35)37-15-5-11(32)4-14-25(15)7-16(36-14)30-21-18(25)19-17-10(2-3-27-19)8-28-20(17)22(21)33/h4-5,8-9,12,16,28,30H,2-3,6-7,26H2,1H3,(H,34,35)/p+1/t12-,16-,25-/m0/s1

InChI Key

IDKHPZRITBPAFQ-XLCLBUIJSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	maria.orfanoudaki@nih.gov	National Cancer Institute, MD, USA	Maria Orfanoudaki	2023-11-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	maria.orfanoudaki@nih.gov	National Cancer Institute, MD, USA	Maria Orfanoudaki	2023-11-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	maria.orfanoudaki@nih.gov	National Cancer Institute, MD, USA	Maria Orfanoudaki	2023-11-14	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.314502325, C2D6OS, simulated)	maria.orfanoudaki@nih.gov	National Cancer Institute, MD, USA	Maria Orfanoudaki	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO, simulated)	maria.orfanoudaki@nih.gov	National Cancer Institute, MD, USA	Maria Orfanoudaki	2023-09-25	View Spectrum
2D NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, DMSO, simulated)	maria.orfanoudaki@nih.gov	National Cancer Institute, MD, USA	Maria Orfanoudaki	2023-09-25	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
kaakaariki		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
1,7-phenanthroline
Pyrroloquinoline
Pyrrolo[4,3,2-de]quinoline
Alpha-amino acid
L-alpha-amino acid
Indole or derivatives
Aryl thioether
Aryl ketone
Tetrahydropyridine
Aralkylamine
N-substituted imidazole
Vinylogous thioester
Heteroaromatic compound
Pyrrole
Thiolane
Imidazole
Azole
Ketone
Cyclic ketone
Amino acid
Thioenolether
Carboxylic acid
Secondary aliphatic amine
Enamine
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Hemithioaminal
Secondary amine
Carbonyl group
Organic oxygen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Primary amine
Amine
Organopnictogen compound
Organic cation
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	-2.9	ChemAxon
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	9.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	157.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	157.37 m³·mol⁻¹	ChemAxon
Polarizability	53.07 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

29214306

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for discorhabdin K (NP0331838)

MOL for NP0331838 (discorhabdin K)

3D MOL for NP0331838 (discorhabdin K)

3D SDF for NP0331838 (discorhabdin K)

3D-SDF for NP0331838 (discorhabdin K)

PDB for NP0331838 (discorhabdin K)

3D PDB for NP0331838 (discorhabdin K)

SMILES for NP0331838 (discorhabdin K)

INCHI for NP0331838 (discorhabdin K)

Structure for NP0331838 (discorhabdin K)

3D Structure for NP0331838 (discorhabdin K)