NP-MRD: Showing NP-Card for ukrain cation (NP0287435)

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Record Information

Version

2.0

Created at

2022-09-09 16:30:54 UTC

Updated at

2022-09-09 16:30:54 UTC

NP-MRD ID

NP0287435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ukrain cation

Description

Ukrain cation belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety. ukrain cation is found in Chelidonium majus. Based on a literature review very few articles have been published on Ukrain cation.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092218302D          

 89106  0  0  1  0            999 V2000
    9.9852    5.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    6.5499    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8337    6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0731    5.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8765    5.3855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.5960    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3553    3.8065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    4.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8645    3.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0397    3.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6131    3.2163    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9917    3.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3826    2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5098    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8674    1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0979    1.8835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2012    2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0107    4.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5454    8.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264    8.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4022    7.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  CHG  3   2   1  11   1  40   1
M  END

     RDKit          3D

161178  0  0  0  0  0  0  0  0999 V2000
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M  CHG  3   2   1  11   1  40   1
M  END


  Mrv1652309092218302D          

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   15.8093    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0119    1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4299    2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453    3.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4427    3.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6581    4.0214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6940    1.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6357    0.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112    6.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7163    7.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0404    7.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5454    8.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264    8.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4022    7.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224    6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    6.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216    7.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595    7.9686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1836    8.7273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6887    9.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    8.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4977    8.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167    8.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8117    7.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4876    6.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6685    6.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1735    7.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3544    7.3086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1089    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8171    6.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6334    7.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 14 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
 18 22  1  0  0  0  0
 23 15  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 33 32  1  1  0  0  0
 23 33  1  0  0  0  0
 11 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 51  1  0  0  0  0
 52 44  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 62 61  1  1  0  0  0
 52 62  1  0  0  0  0
 40 62  1  0  0  0  0
 59 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 58 65  1  0  0  0  0
  2 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 67 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 71 75  1  0  0  0  0
 76 68  1  1  0  0  0
 76 77  1  0  0  0  0
 77 78  1  1  0  0  0
 77 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 80 85  1  0  0  0  0
 86 85  1  1  0  0  0
 76 86  1  0  0  0  0
  2 86  1  0  0  0  0
 83 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 82 89  1  0  0  0  0
M  CHG  3   2   1  11   1  40   1
M  END
> <DATABASE_ID>
NP0287435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N+]1(CCNP(=S)(NCC[N+]2(C)CC3=C(C=CC4=C3OCO4)[C@H]3[C@@H](O)CC4=CC5=C(OCO5)C=C4[C@@H]23)NCC[N+]2(C)CC3=C(C=CC4=C3OCO4)[C@H]3[C@@H](O)CC4=CC5=C(OCO5)C=C4[C@@H]23)CC2=C(C=CC3=C2OCO3)[C@H]2[C@@H](O)CC3=CC4=C(OCO4)C=C3[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C66H72N6O15PS/c1-70(25-43-37(4-7-49-64(43)85-31-76-49)58-46(73)16-34-19-52-55(82-28-79-52)22-40(34)61(58)70)13-10-67-88(89,68-11-14-71(2)26-44-38(5-8-50-65(44)86-32-77-50)59-47(74)17-35-20-53-56(83-29-80-53)23-41(35)62(59)71)69-12-15-72(3)27-45-39(6-9-51-66(45)87-33-78-51)60-48(75)18-36-21-54-57(84-30-81-54)24-42(36)63(60)72/h4-9,19-24,46-48,58-63,73-75H,10-18,25-33H2,1-3H3,(H3,67,68,69,89)/q+3/t46-,47-,48-,58-,59-,60-,61+,62+,63+,70?,71?,72?,88?/m0/s1

> <INCHI_KEY>
DZWOYVBKCHRHGV-OZLOOOLJSA-N

> <FORMULA>
C66H72N6O15PS

> <MOLECULAR_WEIGHT>
1252.36

> <EXACT_MASS>
1251.449753075

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
132.2753319720493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,12S,13R)-24-(2-{[bis({2-[(1S,12S,13R)-12-hydroxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-24-ium-24-yl]ethyl}amino)(sulfanylidene)-lambda5-phosphanyl]amino}ethyl)-12-hydroxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-24-ium

> <JCHEM_LOGP>
-8.021184386748569

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
18

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
14.466253849886971

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.989180746805157

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4556083144097106

> <JCHEM_POLAR_SURFACE_AREA>
207.53999999999994

> <JCHEM_REFRACTIVITY>
362.79749999999973

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,13R)-24-(2-{[bis({2-[(1S,12S,13R)-12-hydroxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-24-ium-24-yl]ethyl}amino)(sulfanylidene)-lambda5-phosphanyl]amino}ethyl)-12-hydroxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-24-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      18.639  10.689   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      18.723  12.227   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      20.223  11.877   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.670  10.403   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      22.170  10.053   0.000  0.00  0.00           N+0
HETATM    6  P   UNK     0      22.616   8.579   0.000  0.00  0.00           P+0
HETATM    7  S   UNK     0      23.063   7.105   0.000  0.00  0.00           S+0
HETATM    8  N   UNK     0      21.077   8.610   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      20.280   7.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.741   7.322   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      17.944   6.004   0.000  0.00  0.00           N+1
HETATM   12  C   UNK     0      16.785   7.017   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.381   5.449   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.618   3.927   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.419   2.961   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.657   1.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.093   0.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.292   1.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.055   3.372   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.428   4.068   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      23.515   2.976   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.812   1.606   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.983   3.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.784   2.549   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.021   1.028   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.347   3.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.110   4.626   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.673   5.182   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.436   6.703   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.635   7.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.072   7.114   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.309   5.593   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.745   5.037   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.087   9.108   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.549   9.031   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.147   7.545   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      24.090   9.026   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      25.484   8.372   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.748   9.252   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      28.142   8.598   0.000  0.00  0.00           N+1
HETATM   41  C   UNK     0      27.256   7.339   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.544  10.085   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.033  10.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      31.119   9.388   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.607   9.784   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.009  11.270   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.923  12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.435  11.966   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      29.599  13.260   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      30.571  14.455   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      32.007  13.899   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      30.717   7.902   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.803   6.810   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      33.292   7.205   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      31.401   5.324   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.913   4.929   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.511   3.442   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.022   3.047   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.936   4.138   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.338   5.625   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      28.826   6.020   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      29.228   7.507   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      25.562   3.442   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      25.799   1.921   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      27.320   1.676   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      17.194  12.042   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      16.270  13.274   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      16.875  14.691   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.951  15.923   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.423  15.739   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.818  14.322   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.741  13.090   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      13.855  11.831   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      12.384  12.285   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      12.360  13.824   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      18.404  14.875   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      19.009  16.291   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      18.085  17.523   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      20.538  16.475   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      21.462  15.243   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      22.991  15.427   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      23.915  14.195   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      23.310  12.779   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      21.781  12.595   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      20.857  13.827   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      19.328  13.643   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      24.470  11.766   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      25.792  12.556   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      25.449  14.057   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   66   86                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   37                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   33                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   15   24   33                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   23   11                                                  
CONECT   34   30   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   29                                                       
CONECT   37    6   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   62                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   43   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   47                                                       
CONECT   52   44   53   62                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   65                                                  
CONECT   59   58   60   63                                                  
CONECT   60   59   61                                                       
CONECT   61   60   56   62                                                  
CONECT   62   61   52   40                                                  
CONECT   63   59   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   58                                                       
CONECT   66    2   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69   76                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   75                                                  
CONECT   72   71   67   73                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   71                                                       
CONECT   76   68   77   86                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   89                                                  
CONECT   83   82   84   87                                                  
CONECT   84   83   85                                                       
CONECT   85   84   80   86                                                  
CONECT   86   85   76    2                                                  
CONECT   87   83   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   82                                                       
MASTER        0    0    0    0    0    0    0    0   89    0  212    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₆H₇₂N₆O₁₅PS

Average Mass

1252.3600 Da

Monoisotopic Mass

1251.44975 Da

IUPAC Name

(1S,12S,13R)-24-(2-{[bis({2-[(1S,12S,13R)-12-hydroxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-24-ium-24-yl]ethyl}amino)(sulfanylidene)-lambda5-phosphanyl]amino}ethyl)-12-hydroxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-24-ium

Traditional Name

CAS Registry Number

Not Available

SMILES

C[N+]1(CCNP(=S)(NCC[N+]2(C)CC3=C(C=CC4=C3OCO4)[C@H]3[C@@H](O)CC4=CC5=C(OCO5)C=C4[C@@H]23)NCC[N+]2(C)CC3=C(C=CC4=C3OCO4)[C@H]3[C@@H](O)CC4=CC5=C(OCO5)C=C4[C@@H]23)CC2=C(C=CC3=C2OCO3)[C@H]2[C@@H](O)CC3=CC4=C(OCO4)C=C3[C@@H]12

InChI Identifier

InChI=1S/C66H72N6O15PS/c1-70(25-43-37(4-7-49-64(43)85-31-76-49)58-46(73)16-34-19-52-55(82-28-79-52)22-40(34)61(58)70)13-10-67-88(89,68-11-14-71(2)26-44-38(5-8-50-65(44)86-32-77-50)59-47(74)17-35-20-53-56(83-29-80-53)23-41(35)62(59)71)69-12-15-72(3)27-45-39(6-9-51-66(45)87-33-78-51)60-48(75)18-36-21-54-57(84-30-81-54)24-42(36)63(60)72/h4-9,19-24,46-48,58-63,73-75H,10-18,25-33H2,1-3H3,(H3,67,68,69,89)/q+3/t46-,47-,48-,58-,59-,60-,61+,62+,63+,70?,71?,72?,88?/m0/s1

InChI Key

DZWOYVBKCHRHGV-OZLOOOLJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chelidonium majus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Benzophenanthridine alkaloids

Sub Class

Hexahydrobenzophenanthridine alkaloids

Direct Parent

Hexahydrobenzophenanthridine alkaloids

Alternative Parents

Substituents

Hexahydrobenzophenanthridine alkaloid skeleton
Benzoquinoline
Phenanthridine
Quinoline
Tetrahydroisoquinoline
Tetralin
Benzodioxole
Aralkylamine
Benzenoid
Organic thiophosphoric acid or derivatives
Tetraalkylammonium salt
Quaternary ammonium salt
Secondary alcohol
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organic salt
Organic cation
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	-8	ChemAxon
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	-0.46	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	207.54 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	362.8 m³·mol⁻¹	ChemAxon
Polarizability	132.28 Å³	ChemAxon
Number of Rings	18	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

140683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160028

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ukrain cation (NP0287435)

MOL for NP0287435 (ukrain cation)

3D MOL for NP0287435 (ukrain cation)

3D SDF for NP0287435 (ukrain cation)

3D-SDF for NP0287435 (ukrain cation)

PDB for NP0287435 (ukrain cation)

3D PDB for NP0287435 (ukrain cation)

SMILES for NP0287435 (ukrain cation)

INCHI for NP0287435 (ukrain cation)

Structure for NP0287435 (ukrain cation)

3D Structure for NP0287435 (ukrain cation)