NP-MRD: Showing NP-Card for Celenamide A (NP0068604)

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Record Information

Version

2.0

Created at

2022-04-28 13:51:49 UTC

Updated at

2022-04-28 13:51:49 UTC

NP-MRD ID

NP0068604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Celenamide A

Description

(2R,3R)-2-amino-N-[(1Z)-1-{[(1S)-2-(6-bromo-1H-indol-3-yl)-1-{[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(3,4,5-trihydroxyphenyl)eth-1-en-1-yl]-3-methylpentanimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Celenamide A is found in Cliona chilensis. Based on a literature review very few articles have been published on (2R,3R)-2-amino-N-[(1Z)-1-{[(1S)-2-(6-bromo-1H-indol-3-yl)-1-{[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(3,4,5-trihydroxyphenyl)eth-1-en-1-yl]-3-methylpentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282215512D          

 48 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282215512D          

 48 51  0  0  1  0            999 V2000
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   -3.1202   -8.0407    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -3.6288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2692   -3.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -1.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   -1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271   -0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271    0.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560   -0.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560   -2.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   -1.1538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -1.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    0.0837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9837    0.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    0.4962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5547    1.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -3.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -3.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -2.3913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887   -0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    0.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    1.3212    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
  1  5  1  0  0  0  0
  5  6  2  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
  4  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  1  0  0  0
 12 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 44 47  1  0  0  0  0
 43 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H](N)C(=O)N\C(=C/C1=CC(O)=C(O)C(O)=C1)C(=O)N[C@@H](CC1=CNC2=CC(Br)=CC=C12)C(=O)N\C=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H36BrN5O8/c1-3-17(2)30(36)34(48)40-24(10-19-12-28(43)31(45)29(44)13-19)33(47)39-25(14-20-16-38-23-15-21(35)5-6-22(20)23)32(46)37-9-8-18-4-7-26(41)27(42)11-18/h4-13,15-17,25,30,38,41-45H,3,14,36H2,1-2H3,(H,37,46)(H,39,47)(H,40,48)/b9-8+,24-10-/t17-,25+,30-/m1/s1

> <INCHI_KEY>
GMIGULOYGDBTFX-VVLBWZFQSA-N

> <FORMULA>
C34H36BrN5O8

> <MOLECULAR_WEIGHT>
722.593

> <EXACT_MASS>
721.174726

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
71.93236176346463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-amino-N-[(1Z)-1-{[(1S)-2-(6-bromo-1H-indol-3-yl)-1-{[(E)-2-(3,4-dihydroxyphenyl)ethenyl]carbamoyl}ethyl]carbamoyl}-2-(3,4,5-trihydroxyphenyl)eth-1-en-1-yl]-3-methylpentanamide

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.28733923762608

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.380364567298576

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.060926479554016

> <JCHEM_PKA_STRONGEST_BASIC>
8.741003697114179

> <JCHEM_POLAR_SURFACE_AREA>
230.26

> <JCHEM_REFRACTIVITY>
184.28860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-amino-N-[(1Z)-1-{[(1S)-2-(6-bromo-1H-indol-3-yl)-1-{[(E)-2-(3,4-dihydroxyphenyl)ethenyl]carbamoyl}ethyl]carbamoyl}-2-(3,4,5-trihydroxyphenyl)eth-1-en-1-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      -4.236  -9.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.643  -8.457   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -6.673  -9.602   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.903 -10.936   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.397 -10.615   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.366 -11.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.842 -13.224   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.349 -13.545   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.379 -12.400   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0      -5.824 -15.009   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0      -2.902  -8.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.902  -6.774   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.236  -6.004   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -4.236  -4.464   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.902  -3.694   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.570  -3.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.903  -4.464   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.237  -3.694   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.571  -4.464   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.904  -3.694   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.904  -2.154   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.571  -1.384   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.237  -2.154   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.571   0.156   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -12.238  -1.384   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -12.238  -4.464   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -5.570  -2.154   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.236  -1.384   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.902  -2.154   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.236   0.156   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -5.570   0.926   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.902   0.926   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.902   2.466   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.568   3.236   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.568   0.156   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.568  -6.004   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.235  -6.774   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      -1.568  -4.464   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -0.235  -3.694   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.235  -2.154   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.099  -1.384   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.099   0.156   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.433   0.926   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.766   0.156   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.766  -1.384   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.433  -2.154   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.100   0.926   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.433   2.466   0.000  0.00  0.00           O+0
CONECT    1    2    5   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22                                                            
CONECT   25   21                                                            
CONECT   26   20                                                            
CONECT   27   16   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   12   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   44                                                            
CONECT   48   43                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R)-2-Amino-N-[(1Z)-1-{[(1S)-2-(6-bromo-1H-indol-3-yl)-1-{[(e)-2-(3,4-dihydroxyphenyl)ethenyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(3,4,5-trihydroxyphenyl)eth-1-en-1-yl]-3-methylpentanimidate	Generator

Chemical Formula

C₃₄H₃₆BrN₅O₈

Average Mass

722.5930 Da

Monoisotopic Mass

721.17473 Da

IUPAC Name

(2R,3R)-2-amino-N-[(1Z)-1-{[(1S)-2-(6-bromo-1H-indol-3-yl)-1-{[(E)-2-(3,4-dihydroxyphenyl)ethenyl]carbamoyl}ethyl]carbamoyl}-2-(3,4,5-trihydroxyphenyl)eth-1-en-1-yl]-3-methylpentanamide

Traditional Name

(2R,3R)-2-amino-N-[(1Z)-1-{[(1S)-2-(6-bromo-1H-indol-3-yl)-1-{[(E)-2-(3,4-dihydroxyphenyl)ethenyl]carbamoyl}ethyl]carbamoyl}-2-(3,4,5-trihydroxyphenyl)eth-1-en-1-yl]-3-methylpentanamide

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H](N)C(=O)N\C(=C/C1=CC(O)=C(O)C(O)=C1)C(=O)N[C@@H](CC1=CNC2=CC(Br)=CC=C12)C(=O)N\C=C\C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C34H36BrN5O8/c1-3-17(2)30(36)34(48)40-24(10-19-12-28(43)31(45)29(44)13-19)33(47)39-25(14-20-16-38-23-15-21(35)5-6-22(20)23)32(46)37-9-8-18-4-7-26(41)27(42)11-18/h4-13,15-17,25,30,38,41-45H,3,14,36H2,1-2H3,(H,37,46)(H,39,47)(H,40,48)/b9-8+,24-10-/t17-,25+,30-/m1/s1

InChI Key

GMIGULOYGDBTFX-VVLBWZFQSA-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
Cliona chilensis	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
3-alkylindole
Pyrogallol derivative
Indole or derivatives
Indole
Benzenetriol
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Heteroaromatic compound
Pyrrole
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Primary aliphatic amine
Amine
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	3.77	ALOGPS
logP	3.29	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.06	ChemAxon
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	230.26 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	184.29 m³·mol⁻¹	ChemAxon
Polarizability	71.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

163104145

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Celenamide A (NP0068604)

MOL for NP0068604 (Celenamide A)

3D MOL for NP0068604 (Celenamide A)

3D SDF for NP0068604 (Celenamide A)

3D-SDF for NP0068604 (Celenamide A)

PDB for NP0068604 (Celenamide A)

3D PDB for NP0068604 (Celenamide A)

SMILES for NP0068604 (Celenamide A)

INCHI for NP0068604 (Celenamide A)

Structure for NP0068604 (Celenamide A)

3D Structure for NP0068604 (Celenamide A)