NP-MRD: Showing NP-Card for picrachinentin D (NP0333030)

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Record Information

Version

2.0

Created at

2024-05-03 11:11:30 UTC

Updated at

2024-11-01 01:36:45 UTC

NP-MRD ID

NP0333030

Natural Product DOI

https://doi.org/10.57994/2323

Secondary Accession Numbers

None

Natural Product Identification

Common Name

picrachinentin D

Description

Based on a literature review very few articles have been published on picrachinentin D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01152313482D          

 53 56  0  0  0  0            999 V2000
    3.0425   -1.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -0.8764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -1.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -3.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -3.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547    1.8981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    1.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    2.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    2.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    5.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    4.6295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -0.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -3.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -0.8764    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
  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  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  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
 16 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  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  1  0  0  0  0
 13 28  1  0  0  0  0
 27 29  1  0  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  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  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
 37 39  2  0  0  0  0
 22 40  2  0  0  0  0
  5 41  2  0  0  0  0
  4 42  1  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
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END


  Mrv2104 01152313482D          

 53 56  0  0  0  0            999 V2000
    3.0425   -1.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -0.8764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -1.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -3.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -3.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547    1.8981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    1.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    2.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    2.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    5.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    4.6295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -0.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -3.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -0.8764    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
  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  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  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
 16 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 13 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 32  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  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
 37 39  2  0  0  0  0
 22 40  2  0  0  0  0
  5 41  2  0  0  0  0
  4 42  1  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
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(CCCNC(N)=N)NC1=O)C(O)=O)C=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C39H49N7O7/c1-2-3-6-17-32(47)43-30(23-25-12-7-4-8-13-25)36(49)46-33-34(27-14-9-5-10-15-27)53-28-20-18-26(19-21-28)24-31(38(51)52)45-35(48)29(44-37(33)50)16-11-22-42-39(40)41/h4-5,7-10,12-15,18-21,29-31,33-34H,2-3,6,11,16-17,22-24H2,1H3,(H,43,47)(H,44,50)(H,45,48)(H,46,49)(H,51,52)(H4,40,41,42)

> <INCHI_KEY>
DLMSGURAGSRRPB-UHFFFAOYNA-N

> <FORMULA>
C39H49N7O7

> <MOLECULAR_WEIGHT>
727.863

> <EXACT_MASS>
727.369346946

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.9519764242668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(3-carbamimidamidopropyl)-4-(2-hexanamido-3-phenylpropanamido)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

> <JCHEM_LOGP>
1.5204371606028821

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.95576445478904

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9989116935888406

> <JCHEM_PKA_STRONGEST_BASIC>
12.148951731484935

> <JCHEM_POLAR_SURFACE_AREA>
224.82999999999998

> <JCHEM_REFRACTIVITY>
206.95539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-(3-carbamimidamidopropyl)-4-(2-hexanamido-3-phenylpropanamido)-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       5.679  -3.652   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.774  -2.406   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.441  -1.636   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.107  -2.406   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.773  -1.636   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.561  -2.406   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.894  -1.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.960  -2.788   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.412  -3.414   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.995  -3.070   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.334  -1.660   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.134  -0.348   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.669  -0.289   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.333  -1.709   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.572  -3.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.070  -4.046   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.537  -3.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.352  -5.162   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.292  -6.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.825  -6.702   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.715  -5.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.433  -0.150   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.654   1.388   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.515   2.683   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.896   3.486   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -5.515   3.543   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -6.935   2.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.635   1.329   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.049   3.835   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.527   3.402   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.685   5.331   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.469   4.966   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.459   3.804   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.901   5.279   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.845   6.400   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.288   7.875   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.232   8.996   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -0.675  10.471   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       1.267   8.642   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       0.102  -0.271   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.773  -0.096   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.107  -3.946   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.441  -4.716   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.774  -3.946   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.108  -4.716   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.108  -6.256   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.774  -7.026   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.441  -6.256   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.108  -1.636   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.442  -2.406   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.775  -1.636   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.109  -2.406   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.443  -1.636   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6   41                                                  
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   40                                                  
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                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   22                                                            
CONECT   41    5                                                            
CONECT   42    4   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49    2   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₉N₇O₇

Average Mass

727.8630 Da

Monoisotopic Mass

727.36935 Da

IUPAC Name

7-(3-carbamimidamidopropyl)-4-(2-hexanamido-3-phenylpropanamido)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

Traditional Name

7-(3-carbamimidamidopropyl)-4-(2-hexanamido-3-phenylpropanamido)-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

CCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(CCCNC(N)=N)NC1=O)C(O)=O)C=C2)C1=CC=CC=C1

InChI Identifier

InChI=1/C39H49N7O7/c1-2-3-6-17-32(47)43-30(23-25-12-7-4-8-13-25)36(49)46-33-34(27-14-9-5-10-15-27)53-28-20-18-26(19-21-28)24-31(38(51)52)45-35(48)29(44-37(33)50)16-11-22-42-39(40)41/h4-5,7-10,12-15,18-21,29-31,33-34H,2-3,6,11,16-17,22-24H2,1H3,(H,43,47)(H,44,50)(H,45,48)(H,46,49)(H,51,52)(H4,40,41,42)

InChI Key

DLMSGURAGSRRPB-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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
NOESY 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

Classification

Not classified

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	1.52	ChemAxon
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	12.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	224.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	206.96 m³·mol⁻¹	ChemAxon
Polarizability	77.95 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for picrachinentin D (NP0333030)

MOL for NP0333030 (picrachinentin D)

3D MOL for NP0333030 (picrachinentin D)

3D SDF for NP0333030 (picrachinentin D)

3D-SDF for NP0333030 (picrachinentin D)

PDB for NP0333030 (picrachinentin D)

3D PDB for NP0333030 (picrachinentin D)

SMILES for NP0333030 (picrachinentin D)

INCHI for NP0333030 (picrachinentin D)

Structure for NP0333030 (picrachinentin D)

3D Structure for NP0333030 (picrachinentin D)