NP-MRD: Showing NP-Card for Kopsileuconine A (NP0332671)

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Record Information

Version

2.0

Created at

2024-03-18 13:45:09 UTC

Updated at

2025-06-11 04:41:05 UTC

NP-MRD ID

NP0332671

Natural Product DOI

https://doi.org/10.57994/1931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kopsileuconine A

Description

Based on a literature review very few articles have been published on Kopsileuconine A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03182413452D          

 51 62  0  0  1  0            999 V2000
    3.3492    2.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    2.2865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5252    3.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5983    3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    2.4784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3292    2.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    3.3434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1702    1.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    1.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7743    0.9591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    1.4485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0968    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.2804    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193   -1.6970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1389   -2.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -2.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3701   -3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -4.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561   -4.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -2.1524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6159   -2.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829   -0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462   -0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -1.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6437   -1.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2319   -0.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    2.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803    3.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 11  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  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
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 29  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 44 43  1  1  0  0  0
 36 44  1  0  0  0  0
 44 22  1  0  0  0  0
 44 45  1  0  0  0  0
 45 27  1  0  0  0  0
 45 23  1  0  0  0  0
 45 46  1  1  0  0  0
 20 47  2  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
  3 51  1  0  0  0  0
M  CHG  2   7  -1  23   1
M  END


  Mrv2104 03182413452D          

 51 62  0  0  1  0            999 V2000
    3.3492    2.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    2.2865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5252    3.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5983    3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    2.4784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3292    2.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    3.3434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1702    1.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    1.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7743    0.9591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    1.4485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0968    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.2804    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193   -1.6970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1389   -2.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -2.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3701   -3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -4.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561   -4.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -2.1524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6159   -2.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829   -0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462   -0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -1.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6437   -1.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2319   -0.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    2.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803    3.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 11  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  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
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 29  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 44 43  1  1  0  0  0
 36 44  1  0  0  0  0
 44 22  1  0  0  0  0
 44 45  1  0  0  0  0
 45 27  1  0  0  0  0
 45 23  1  0  0  0  0
 45 46  1  1  0  0  0
 20 47  2  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
  3 51  1  0  0  0  0
M  CHG  2   7  -1  23   1
M  END
> <DATABASE_ID>
NP0332671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12N3CCC[C@]11CC[C@@]4(NC5=CC=CC=C5[C@]24C(=C3)C2=[N+]3CCC[C@]45CC[C@@]6(NC7=CC=CC=C7[C@]6(C2)[C@@]34[H])[C@@H](C5)C(=O)OC)[C@@H](C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H44N4O4/c1-49-33(48)27-21-36-13-7-19-45-31(22-38(34(36)45)24-8-2-4-10-29(24)42-39(27,38)16-14-36)28-23-44-18-6-12-37-15-17-40(26(20-37)32(46)47)41(28,35(37)44)25-9-3-5-11-30(25)43-40/h2-5,8-11,23,26-27,34-35,42-43H,6-7,12-22H2,1H3/t26-,27-,34-,35-,36+,37+,38+,39+,40+,41-/m0/s1

> <INCHI_KEY>
ZEKXBOAEVZLXMG-XHBBZHJVSA-N

> <FORMULA>
C41H44N4O4

> <MOLECULAR_WEIGHT>
656.827

> <EXACT_MASS>
656.336255913

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.66079949921408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,16R,18R,21S)-11-[(1R,9S,16R,18R,21S)-18-carboxylato-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7,10-tetraen-10-yl]-18-(methoxycarbonyl)-2,12lambda5-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7,11-tetraen-12-ylium

> <JCHEM_LOGP>
0.9105558666217459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.304662017132728

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.27878724058142

> <JCHEM_PKA_STRONGEST_BASIC>
3.2644719860418627

> <JCHEM_POLAR_SURFACE_AREA>
96.74

> <JCHEM_REFRACTIVITY>
208.21599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,16R,18R,21S)-11-[(1R,9S,16R,18R,21S)-18-carboxylato-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7,10-tetraen-10-yl]-18-(methoxycarbonyl)-2,12lambda5-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7,11-tetraen-12-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-24         0                                  
HETATM    1  H   UNK     0       6.252   5.434   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.246   4.268   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.714   5.956   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.983   6.147   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.142   4.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.614   4.821   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.019   6.241   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0      -0.318   3.595   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.508   5.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.730   3.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.572   2.958   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.445   1.790   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.424   0.543   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.216  -0.982   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.433  -1.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.858  -1.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.067   0.183   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.850   1.126   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.337   2.704   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.781   1.995   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.670   0.459   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.754  -0.679   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.418  -0.523   0.000  0.00  0.00           N+1
HETATM   24  C   UNK     0       2.894  -0.012   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.690  -1.037   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.073  -2.571   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.583  -3.168   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.993  -4.897   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.716  -5.092   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.291  -6.721   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.915  -8.257   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.027  -9.322   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.385  -7.925   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.680  -4.084   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.798  -3.207   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.046  -4.018   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       8.616  -4.403   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       9.472  -3.083   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.914  -2.544   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.168  -1.025   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.980  -0.045   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.537  -0.585   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.283  -2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.684  -2.287   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.935  -2.074   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0       6.033  -0.994   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0       7.273   2.477   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       6.898   4.005   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       7.747   5.330   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.243   6.812   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.731   7.237   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19   48                                             
CONECT    3    2    4    9   51                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12   19                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   11    2   20                                             
CONECT   20   19   21   47                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   44                                                       
CONECT   23   21   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34   45                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30                                                            
CONECT   34   27   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   29   37   44                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38   44                                                  
CONECT   44   43   36   22   45                                             
CONECT   45   44   27   23   46                                             
CONECT   46   45                                                            
CONECT   47   20   48                                                       
CONECT   48   47    2   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    3                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₄N₄O₄

Average Mass

656.8270 Da

Monoisotopic Mass

656.33626 Da

IUPAC Name

(1R,9R,16R,18R,21S)-11-[(1R,9S,16R,18R,21S)-18-carboxylato-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7,10-tetraen-10-yl]-18-(methoxycarbonyl)-2,12lambda5-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7,11-tetraen-12-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12N3CCC[C@]11CC[C@@]4(NC5=CC=CC=C5[C@]24C(=C3)C2=[N+]3CCC[C@]45CC[C@@]6(NC7=CC=CC=C7[C@]6(C2)[C@@]34[H])[C@@H](C5)C(=O)OC)[C@@H](C1)C([O-])=O

InChI Identifier

InChI=1S/C41H44N4O4/c1-49-33(48)27-21-36-13-7-19-45-31(22-38(34(36)45)24-8-2-4-10-29(24)42-39(27,38)16-14-36)28-23-44-18-6-12-37-15-17-40(26(20-37)32(46)47)41(28,35(37)44)25-9-3-5-11-30(25)43-40/h2-5,8-11,23,26-27,34-35,42-43H,6-7,12-22H2,1H3/t26-,27-,34-,35-,36+,37+,38+,39+,40+,41-/m0/s1

InChI Key

ZEKXBOAEVZLXMG-XHBBZHJVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
1D_ NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
1D_ NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kopsia hainanensis		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	0.91	ChemAxon
pKa (Strongest Acidic)	4.28	ChemAxon
pKa (Strongest Basic)	3.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.74 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	208.22 m³·mol⁻¹	ChemAxon
Polarizability	70.66 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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 Kopsileuconine A (NP0332671)

MOL for NP0332671 (Kopsileuconine A)

3D MOL for NP0332671 (Kopsileuconine A)

3D SDF for NP0332671 (Kopsileuconine A)

3D-SDF for NP0332671 (Kopsileuconine A)

PDB for NP0332671 (Kopsileuconine A)

3D PDB for NP0332671 (Kopsileuconine A)

SMILES for NP0332671 (Kopsileuconine A)

INCHI for NP0332671 (Kopsileuconine A)

Structure for NP0332671 (Kopsileuconine A)

3D Structure for NP0332671 (Kopsileuconine A)