NP-MRD: Showing NP-Card for Discarine K (NP0069835)

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Record Information

Version

2.0

Created at

2022-04-28 15:09:41 UTC

Updated at

2022-04-28 15:09:41 UTC

NP-MRD ID

NP0069835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Discarine K

Description

(2S,3S)-2-(dimethylamino)-3-methyl-N-[(3S,4R,7S,11S)-5,8,11-trihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Discarine K is found in Discaria americana and Discaria febrifuga. Based on a literature review very few articles have been published on (2S,3S)-2-(dimethylamino)-3-methyl-N-[(3S,4R,7S,11S)-5,8,11-trihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217092D          

 43 46  0  0  1  0            999 V2000
    1.6152    3.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    4.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    4.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    5.2692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1093    5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    5.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    4.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148    4.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098    3.7854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5259    2.9730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652    1.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4245    1.9345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6450    2.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1964    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1623    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3287    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7121    5.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    5.9656    0.0000 O   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
  3  4  1  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 16  1  0  0  0  0
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  3 18  2  0  0  0  0
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 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
  4 43  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282217092D          

 43 46  0  0  1  0            999 V2000
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    3.4245    1.9345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6450    2.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    3.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    1.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263   -0.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225    1.2692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9989    0.9339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8756    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495    0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    2.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    2.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    3.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428    4.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025    5.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120    5.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9291    5.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627    4.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793    4.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1623    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3287    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7121    5.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    5.9656    0.0000 O   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
  3  4  1  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
  4 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0069835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](N(C)C)C(=O)N[C@@H]1[C@@H](OC2=CC=C(C=C2)[C@H](O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H45N5O5/c1-7-20(4)29(38(5)6)33(42)37-28-30(19(2)3)43-23-14-12-21(13-15-23)27(39)18-35-31(40)26(36-32(28)41)16-22-17-34-25-11-9-8-10-24(22)25/h8-15,17,19-20,26-30,34,39H,7,16,18H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)/t20-,26-,27+,28+,29-,30-/m0/s1

> <INCHI_KEY>
MMMSPIBCDFEOIH-CLEUAUBMSA-N

> <FORMULA>
C33H45N5O5

> <MOLECULAR_WEIGHT>
591.753

> <EXACT_MASS>
591.342069569

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.67103253015128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-(dimethylamino)-N-[(3S,4R,7S,11S)-11-hydroxy-7-[(1H-indol-3-yl)methyl]-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.379968978333331

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.54367485748546

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.29315486327653

> <JCHEM_PKA_STRONGEST_BASIC>
8.054714196494738

> <JCHEM_POLAR_SURFACE_AREA>
135.79

> <JCHEM_REFRACTIVITY>
164.91749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-(dimethylamino)-N-[(3S,4R,7S,11S)-11-hydroxy-7-(1H-indol-3-ylmethyl)-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide

> <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       3.015   6.764   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.464   8.244   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.950   8.744   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.144   9.836   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.671  10.325   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.209   9.831   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.286   8.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.788   8.729   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.658   7.066   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      10.315   5.550   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.509   4.174   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.060   2.612   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.962   3.636   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.392   3.611   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.937   4.230   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.094   5.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.570   6.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.967   7.592   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.614   2.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.113   1.472   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.777   0.481   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.418   2.017   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.915   1.314   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.942  -0.326   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.429   2.369   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.065   1.743   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.701   2.017   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.262   1.638   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.532   0.201   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      10.890   3.999   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      12.523   3.956   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.374   5.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.304   6.995   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.960   8.414   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.325   9.817   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      13.462  10.855   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      14.801  10.093   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.490   8.585   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.641   7.562   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.103   8.047   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.414   9.555   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.263  10.579   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.184  11.136   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15    1   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    3                                                       
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   13   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    9   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   34   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43    4                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S)-2-(Dimethylamino)-3-methyl-N-[(3S,4R,7S,11S)-5,8,11-trihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidate	Generator

Chemical Formula

C₃₃H₄₅N₅O₅

Average Mass

591.7530 Da

Monoisotopic Mass

591.34207 Da

IUPAC Name

(2S,3S)-2-(dimethylamino)-N-[(3S,4R,7S,11S)-11-hydroxy-7-[(1H-indol-3-yl)methyl]-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide

Traditional Name

(2S,3S)-2-(dimethylamino)-N-[(3S,4R,7S,11S)-11-hydroxy-7-(1H-indol-3-ylmethyl)-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N(C)C)C(=O)N[C@@H]1[C@@H](OC2=CC=C(C=C2)[C@H](O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC1=O)C(C)C

InChI Identifier

InChI=1S/C33H45N5O5/c1-7-20(4)29(38(5)6)33(42)37-28-30(19(2)3)43-23-14-12-21(13-15-23)27(39)18-35-31(40)26(36-32(28)41)16-22-17-34-25-11-9-8-10-24(22)25/h8-15,17,19-20,26-30,34,39H,7,16,18H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)/t20-,26-,27+,28+,29-,30-/m0/s1

InChI Key

MMMSPIBCDFEOIH-CLEUAUBMSA-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
Discaria americana	LOTUS Database	35616633
Discaria febrifuga	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
3-alkylindole
Indole or derivatives
Indole
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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	3.36	ALOGPS
logP	3.38	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.29	ChemAxon
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	164.92 m³·mol⁻¹	ChemAxon
Polarizability	63.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162974783

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Discarine K (NP0069835)

MOL for NP0069835 (Discarine K)

3D MOL for NP0069835 (Discarine K)

3D SDF for NP0069835 (Discarine K)

3D-SDF for NP0069835 (Discarine K)

PDB for NP0069835 (Discarine K)

3D PDB for NP0069835 (Discarine K)

SMILES for NP0069835 (Discarine K)

INCHI for NP0069835 (Discarine K)

Structure for NP0069835 (Discarine K)

3D Structure for NP0069835 (Discarine K)