NP-MRD: Showing NP-Card for asterripeptide B (NP0332305)

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Record Information

Version

2.0

Created at

2024-01-04 04:21:08 UTC

Updated at

2024-09-03 04:18:46 UTC

NP-MRD ID

NP0332305

Natural Product DOI

https://doi.org/10.57994/1507

Secondary Accession Numbers

None

Natural Product Identification

Common Name

asterripeptide B

Description

Asterripeptide B belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on asterripeptide B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042404212D          

 39 42  0  0  1  0            999 V2000
    2.0161   -2.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1067   -0.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118   -3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402   -4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556   -4.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425   -4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -1.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  2  0  0  0  0
 14  4  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  6  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  3 25  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 30 39  2  0  0  0  0
M  END


  Mrv2104 01042404212D          

 39 42  0  0  1  0            999 V2000
    2.0161   -2.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1067   -0.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118   -3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402   -4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556   -4.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425   -4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -1.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  2  0  0  0  0
 14  4  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  6  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  3 25  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 30 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CCCN1C(=O)\C=C\C1=CC=CC=C1)C(=O)N1C(=O)[C@]([H])(CC(C)C)NC(=O)[C@@]1([H])CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33N3O4/c1-20(2)18-23-28(35)32(25(27(34)30-23)19-22-12-7-4-8-13-22)29(36)24-14-9-17-31(24)26(33)16-15-21-10-5-3-6-11-21/h3-8,10-13,15-16,20,23-25H,9,14,17-19H2,1-2H3,(H,30,34)/b16-15+/t23-,24-,25+/m0/s1

> <INCHI_KEY>
PUCWFLDJVAXJSU-APZFEMMYSA-N

> <FORMULA>
C29H33N3O4

> <MOLECULAR_WEIGHT>
487.6

> <EXACT_MASS>
487.247106555

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.36370144308956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R)-6-benzyl-3-(2-methylpropyl)-1-[(2S)-1-[(2E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]piperazine-2,5-dione

> <JCHEM_LOGP>
3.9215853896666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.20104696706746

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.261386226074412

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5780670476571274

> <JCHEM_POLAR_SURFACE_AREA>
86.78999999999999

> <JCHEM_REFRACTIVITY>
137.856

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R)-6-benzyl-3-(2-methylpropyl)-1-[(2S)-1-[(2E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]piperazine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-24         0                                  
HETATM    1  H   UNK     0       3.763  -4.036   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.136  -4.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.136  -3.195   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.802  -2.425   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.468  -3.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.134  -2.425   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -0.199  -1.655   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      -0.199  -3.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.199  -4.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.134  -5.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.533  -5.505   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.134  -0.885   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       2.468  -4.735   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.468  -0.115   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.468   1.425   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0       5.136  -1.655   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.802   2.195   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.802   3.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.469   3.735   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.469  -2.425   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       6.381  -5.640   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.906  -7.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.366  -7.105   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.890  -5.640   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.846  -5.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.990  -6.195   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.455  -5.719   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.600  -6.749   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.064  -6.273   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.209  -7.304   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.888  -8.810   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.424  -9.286   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.279  -8.256   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.166  -3.658   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26   29                                             
CONECT    3    2    4   25                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   15                                                       
CONECT   13    5                                                            
CONECT   14    4   15   17   18                                             
CONECT   15   14   12   16                                                  
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25    3                                                            
CONECT   26    2   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    2                                                       
CONECT   30   26   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   30                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₃N₃O₄

Average Mass

487.6000 Da

Monoisotopic Mass

487.24711 Da

IUPAC Name

(3S,6R)-6-benzyl-3-(2-methylpropyl)-1-[(2S)-1-[(2E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]piperazine-2,5-dione

Traditional Name

(3S,6R)-6-benzyl-3-(2-methylpropyl)-1-[(2S)-1-[(2E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]piperazine-2,5-dione

CAS Registry Number

Not Available

SMILES

[H][C@]1(CCCN1C(=O)\C=C\C1=CC=CC=C1)C(=O)N1C(=O)[C@]([H])(CC(C)C)NC(=O)[C@@]1([H])CC1=CC=CC=C1

InChI Identifier

InChI=1S/C29H33N3O4/c1-20(2)18-23-28(35)32(25(27(34)30-23)19-22-12-7-4-8-13-22)29(36)24-14-9-17-31(24)26(33)16-15-21-10-5-3-6-11-21/h3-8,10-13,15-16,20,23-25H,9,14,17-19H2,1-2H3,(H,30,34)/b16-15+/t23-,24-,25+/m0/s1

InChI Key

PUCWFLDJVAXJSU-APZFEMMYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	t.sritharan@uq.edu.au	Not Available	Not Available	2024-01-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	t.sritharan@uq.edu.au	Not Available	Not Available	2024-01-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	t.sritharan@uq.edu.au	Not Available	Not Available	2024-01-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	t.sritharan@uq.edu.au	Not Available	Not Available	2024-01-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	t.sritharan@uq.edu.au	Not Available	Not Available	2024-01-04	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Cinnamic acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
2,5-dioxopiperazine
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Dioxopiperazine
Fatty acyl
Benzenoid
Piperazine
Carboxylic acid imide, n-substituted
N-acyl-amine
Fatty amide
1,4-diazinane
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Dicarboximide
Carboxylic acid imide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.92	ChemAxon
pKa (Strongest Acidic)	11.26	ChemAxon
pKa (Strongest Basic)	-0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.79 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.86 m³·mol⁻¹	ChemAxon
Polarizability	52.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for asterripeptide B (NP0332305)

MOL for NP0332305 (asterripeptide B)

3D MOL for NP0332305 (asterripeptide B)

3D SDF for NP0332305 (asterripeptide B)

3D-SDF for NP0332305 (asterripeptide B)

PDB for NP0332305 (asterripeptide B)

3D PDB for NP0332305 (asterripeptide B)

SMILES for NP0332305 (asterripeptide B)

INCHI for NP0332305 (asterripeptide B)

Structure for NP0332305 (asterripeptide B)

3D Structure for NP0332305 (asterripeptide B)