NP-MRD: Showing NP-Card for Caracurine V (NP0050848)

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Record Information

Version

2.0

Created at

2022-04-27 22:15:27 UTC

Updated at

2022-04-27 22:15:27 UTC

NP-MRD ID

NP0050848

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Caracurine V

Description

Caracurine V belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. Caracurine V is found in Apis cerana, Strychnos afzelii, Strychnos dolichothyrsa and Strychnos toxifera . Caracurine V was first documented in 2002 (PMID: 12825791). Based on a literature review a small amount of articles have been published on Caracurine V (PMID: 35220906) (PMID: 17722904) (PMID: 15519170) (PMID: 15214783).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200152D          

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M  END

     RDKit          3D

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M  END


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    6.2340    2.5042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1953    3.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8440    3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5094    3.4457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5366    4.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    4.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5372    3.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    4.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085    4.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801    2.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    0.2725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0399   -0.4796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9258   -0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1849   -0.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2682   -1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123   -0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6684    0.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659   -1.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    0.0083    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  3  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  1  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15  8  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  6  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 13 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
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  6  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 10 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1C[C@@]23[C@@H]4C[C@@H]5[C@@H]6[C@@H]2N([C@@H]2OCC=C7CN8CC[C@@]9%10[C@@H]8C[C@@H]7[C@@H]2[C@@H]9N([C@@H]6OCC=C5CN14)C1=C%10C=CC=C1)C1=CC=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1

> <INCHI_KEY>
CIRUUTNLDXXBKU-HCKBHOMASA-N

> <FORMULA>
C38H40N4O2

> <MOLECULAR_WEIGHT>
584.764

> <EXACT_MASS>
584.315126544

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.43866994193645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,16S,18R,19R,20S,21R,29R,36S,38R,39R,40S)-10,30-dioxa-8,15,28,35-tetraazatridecacyclo[33.5.2.2^{15,21}.0^{1,36}.0^{2,7}.0^{8,40}.0^{9,19}.0^{13,18}.0^{16,21}.0^{20,28}.0^{22,27}.0^{29,39}.0^{33,38}]tetratetraconta-2,4,6,12,22(27),23,25,32-octaene

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.388409494666665

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.81163705934661

> <JCHEM_POLAR_SURFACE_AREA>
31.42

> <JCHEM_REFRACTIVITY>
171.4174

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,16S,18R,19R,20S,21R,29R,36S,38R,39R,40S)-10,30-dioxa-8,15,28,35-tetraazatridecacyclo[33.5.2.2^{15,21}.0^{1,36}.0^{2,7}.0^{8,40}.0^{9,19}.0^{13,18}.0^{16,21}.0^{20,28}.0^{22,27}.0^{29,39}.0^{33,38}]tetratetraconta-2,4,6,12,22(27),23,25,32-octaene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      17.724   1.612   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.207   1.345   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.217   2.525   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.745   3.972   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.262   4.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.251   3.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.598   5.085   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.205   4.029   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.657   2.546   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      13.054   1.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.583   0.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.058   1.392   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.589   2.839   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.165   4.199   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.637   4.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.565   6.181   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.776   6.288   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.018   6.432   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      14.068   7.932   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      15.651   7.718   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.936   6.126   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.530   8.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.137   7.635   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.536   7.574   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.441   6.442   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.736   4.921   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.052   3.037   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.080   4.231   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.559   3.986   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.011   2.547   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.984   1.353   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.504   1.598   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.716   0.509   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.408  -0.895   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.061  -1.450   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.545  -0.610   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.701  -2.350   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.223  -2.497   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.396  -1.483   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.314   0.105   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.079  -3.127   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       8.710  -2.162   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       7.170  -1.541   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.176   0.016   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   18   21                                             
CONECT    8    7    9   15                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14    8   16                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17    7   19                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20    7                                                       
CONECT   22   19   23                                                       
CONECT   23   22   16   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   14                                                       
CONECT   27   13   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   12   34   44                                             
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   11   37                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   10                                                       
CONECT   41   37   42                                                       
CONECT   42   41   34   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   33                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₀N₄O₂

Average Mass

584.7640 Da

Monoisotopic Mass

584.31513 Da

IUPAC Name

(1R,9R,16S,18R,19R,20S,21R,29R,36S,38R,39R,40S)-10,30-dioxa-8,15,28,35-tetraazatridecacyclo[33.5.2.2^{15,21}.0^{1,36}.0^{2,7}.0^{8,40}.0^{9,19}.0^{13,18}.0^{16,21}.0^{20,28}.0^{22,27}.0^{29,39}.0^{33,38}]tetratetraconta-2,4,6,12,22(27),23,25,32-octaene

Traditional Name

CAS Registry Number

Not Available

SMILES

C1C[C@@]23[C@@H]4C[C@@H]5[C@@H]6[C@@H]2N([C@@H]2OCC=C7CN8CC[C@@]9%10[C@@H]8C[C@@H]7[C@@H]2[C@@H]9N([C@@H]6OCC=C5CN14)C1=C%10C=CC=C1)C1=CC=CC=C31

InChI Identifier

InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1

InChI Key

CIRUUTNLDXXBKU-HCKBHOMASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Apis cerana	LOTUS Database	35616633
Strychnos afzelii	Plant	KNApSAcK
Strychnos dolichothyrsa	Plant	KNApSAcK
Strychnos toxifera	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Akuammicine-skeleton
Stemmadenine-skeleton
Carbazole
Indole or derivatives
Indolizidine
Dialkylarylamine
Aralkylamine
Piperidine
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

alkaloid (CHEBI:3382 )

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	3.89	ALOGPS
logP	4.39	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	31.42 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	171.42 m³·mol⁻¹	ChemAxon
Polarizability	64.44 Å³	ChemAxon
Number of Rings	13	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

C00001702

Chemspider ID

10207549

KEGG Compound ID

C09100

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

168927

PDB ID

Not Available

ChEBI ID

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Good Scents ID

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References

General References

Joshi BP, Bhandare VV, Patel P, Sharma A, Patel R, Krishnamurthy R: Molecular modelling studies and identification of novel phytochemical inhibitor of DLL3. J Biomol Struct Dyn. 2022 Feb 27:1-21. doi: 10.1080/07391102.2022.2045224. [PubMed:35220906 ]
Jensen AA, Zlotos DP, Liljefors T: Pharmacological characteristics and binding modes of caracurine V analogues and related compounds at the neuronal alpha7 nicotinic acetylcholine receptor. J Med Chem. 2007 Sep 20;50(19):4616-29. doi: 10.1021/jm070574f. Epub 2007 Aug 28. [PubMed:17722904 ]
Zlotos DP, Gundisch D, Ferraro S, Tilotta MC, Stiefl N, Baumann K: Bisquaternary caracurine V and iso-caracurine V salts as ligands for the muscle type of nicotinic acetylcholine receptors: SAR and QSAR studies. Bioorg Med Chem. 2004 Dec 1;12(23):6277-85. doi: 10.1016/j.bmc.2004.08.053. [PubMed:15519170 ]
Zlotos DP, Buller S, Stiefl N, Baumann K, Mohr K: Probing the pharmacophore for allosteric ligands of muscarinic M2 receptors: SAR and QSAR studies in a series of bisquaternary salts of caracurine V and related ring systems. J Med Chem. 2004 Jul 1;47(14):3561-71. doi: 10.1021/jm0311341. [PubMed:15214783 ]
Johren K, Holtje HD: A model of the human M2 muscarinic acetylcholine receptor. J Comput Aided Mol Des. 2002 Nov;16(11):795-801. doi: 10.1023/a:1023880611709. [PubMed:12825791 ]

Showing NP-Card for Caracurine V (NP0050848)

MOL for NP0050848 (Caracurine V)

3D MOL for NP0050848 (Caracurine V)

3D SDF for NP0050848 (Caracurine V)

3D-SDF for NP0050848 (Caracurine V)

PDB for NP0050848 (Caracurine V)

3D PDB for NP0050848 (Caracurine V)

SMILES for NP0050848 (Caracurine V)

INCHI for NP0050848 (Caracurine V)

Structure for NP0050848 (Caracurine V)

3D Structure for NP0050848 (Caracurine V)