NP-MRD: Showing NP-Card for picrachinentin E (NP0333031)

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Record Information

Version

2.0

Created at

2024-05-03 11:21:59 UTC

Updated at

2024-11-01 01:36:47 UTC

NP-MRD ID

NP0333031

Natural Product DOI

https://doi.org/10.57994/2324

Secondary Accession Numbers

None

Natural Product Identification

Common Name

picrachinentin E

Description

Picrachinentin E belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on picrachinentin E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01152313582D          

 50 55  0  0  1  0            999 V2000
   -2.6086    0.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -0.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    0.1493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1843    0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    1.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    2.3153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3895    2.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9485    3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    4.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    4.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    4.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    2.6936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    3.3463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6524    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    5.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    5.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0657    5.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    7.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    6.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    4.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    2.9939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8960    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    2.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520   -1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    0.2262    0.0000 C   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
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  6  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
 16 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 13 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 32  2  0  0  0  0
 24 33  1  6  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 37  2  0  0  0  0
  5 38  2  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 42 50  1  0  0  0  0
M  END


  Mrv2104 01152313582D          

 50 55  0  0  1  0            999 V2000
   -2.6086    0.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -0.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    0.1493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1843    0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    1.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    2.3153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3895    2.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9485    3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    4.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    4.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    4.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    2.6936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    3.3463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6524    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    5.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    5.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0657    5.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    7.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    6.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    4.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    2.9939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8960    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    2.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520   -1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    0.2262    0.0000 C   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
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  6  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
 16 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 13 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 32  2  0  0  0  0
 24 33  1  6  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 37  2  0  0  0  0
  5 38  2  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 42 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)C2=CC=C3OCOC3=C2)[C@@H](OC2=CC=C(C[C@H](NC1=O)C(O)=O)C=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N4O9/c1-3-21(2)30-34(43)38-26(37(46)47)18-22-11-14-25(15-12-22)50-32(23-8-5-4-6-9-23)31(35(44)39-30)40-33(42)27-10-7-17-41(27)36(45)24-13-16-28-29(19-24)49-20-48-28/h4-6,8-9,11-16,19,21,26-27,30-32H,3,7,10,17-18,20H2,1-2H3,(H,38,43)(H,39,44)(H,40,42)(H,46,47)/t21-,26-,27-,30-,31-,32-/m0/s1

> <INCHI_KEY>
DVCAAYUQBLPBIR-VALJZZLNSA-N

> <FORMULA>
C37H40N4O9

> <MOLECULAR_WEIGHT>
684.746

> <EXACT_MASS>
684.279528884

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.6078159377896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,7S,10S)-4-[(2S)-1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-amido]-7-[(2S)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

> <JCHEM_LOGP>
3.4672780576666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.794677336009201

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.714225693877884

> <JCHEM_PKA_STRONGEST_BASIC>
-1.437653661683279

> <JCHEM_POLAR_SURFACE_AREA>
172.59999999999997

> <JCHEM_REFRACTIVITY>
178.20379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,7S,10S)-4-[(2S)-1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-amido]-7-[(2S)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JAN-23         0                                  
HETATM    1  O   UNK     0      -4.869   0.898   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.405   0.422   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.071  -0.348   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.664   0.279   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.344   1.785   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.488   2.816   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.168   4.322   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.594   4.979   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.637   6.167   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.799   7.779   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.254   7.586   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.254   8.752   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.671  10.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.227  10.423   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.273   9.283   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.515   3.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.906   2.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.827   1.096   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.357   1.276   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.965   2.691   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.044   3.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.388   4.342   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.781   5.028   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.748   6.246   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.084   7.808   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.638   9.366   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.466  10.478   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.123  10.698   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.133  11.866   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.264  13.138   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.668  11.982   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.624   7.859   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.140   5.589   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.406   6.465   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.266   4.054   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.659   3.396   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.746   2.845   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.121   2.261   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.366  -0.866   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.404  -2.199   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.910  -1.879   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.738  -0.348   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.738  -1.888   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.072  -2.658   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.406  -1.888   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.870  -2.364   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.776  -1.118   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.870   0.128   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.406  -0.348   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.072   0.422   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22    7   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   13                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   25                                                            
CONECT   33   24   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   22                                                            
CONECT   38    5                                                            
CONECT   39    4   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    3                                                       
CONECT   42    2   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45   50                                                  
CONECT   50   49   42                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₀N₄O₉

Average Mass

684.7460 Da

Monoisotopic Mass

684.27953 Da

IUPAC Name

(3S,4S,7S,10S)-4-[(2S)-1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-amido]-7-[(2S)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

Traditional Name

(3S,4S,7S,10S)-4-[(2S)-1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-amido]-7-[(2S)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)C2=CC=C3OCOC3=C2)[C@@H](OC2=CC=C(C[C@H](NC1=O)C(O)=O)C=C2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H40N4O9/c1-3-21(2)30-34(43)38-26(37(46)47)18-22-11-14-25(15-12-22)50-32(23-8-5-4-6-9-23)31(35(44)39-30)40-33(42)27-10-7-17-41(27)36(45)24-13-16-28-29(19-24)49-20-48-28/h4-6,8-9,11-16,19,21,26-27,30-32H,3,7,10,17-18,20H2,1-2H3,(H,38,43)(H,39,44)(H,40,42)(H,46,47)/t21-,26-,27-,30-,31-,32-/m0/s1

InChI Key

DVCAAYUQBLPBIR-VALJZZLNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	515195267@qq.com	Not Available	Jiaqi Song	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	515195267@qq.com	Not Available	Jiaqi Song	2024-05-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	515195267@qq.com	Not Available	Jiaqi Song	2024-05-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	515195267@qq.com	Not Available	Jiaqi Song	2024-05-03	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	515195267@qq.com	Not Available	Jiaqi Song	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	515195267@qq.com	Not Available	Jiaqi Song	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	515195267@qq.com	Not Available	Jiaqi Song	2024-05-03	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	515195267@qq.com	Not Available	Jiaqi Song	2024-05-03	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 polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Cyclic alpha peptide
Isoleucine or derivatives
Proline or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Benzodioxole
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Heterocyclic fatty acid
Branched fatty acid
Alkyl aryl ether
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Meta-dioxolane
Lactam
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	3.47	ChemAxon
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	172.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	178.2 m³·mol⁻¹	ChemAxon
Polarizability	70.61 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for picrachinentin E (NP0333031)

MOL for NP0333031 (picrachinentin E)

3D MOL for NP0333031 (picrachinentin E)

3D SDF for NP0333031 (picrachinentin E)

3D-SDF for NP0333031 (picrachinentin E)

PDB for NP0333031 (picrachinentin E)

3D PDB for NP0333031 (picrachinentin E)

SMILES for NP0333031 (picrachinentin E)

INCHI for NP0333031 (picrachinentin E)

Structure for NP0333031 (picrachinentin E)

3D Structure for NP0333031 (picrachinentin E)