NP-MRD: Showing NP-Card for Ergocristine (NP0050864)

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Record Information

Version

2.0

Created at

2022-04-27 22:17:34 UTC

Updated at

2022-04-27 22:17:34 UTC

NP-MRD ID

NP0050864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ergocristine

Description

Ergocristine belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone. Ergocristine is found in Calamagrostis arundinacea, Claviceps grohii and Claviceps purpurea . Ergocristine was first documented in 2021 (PMID: 34941709). Based on a literature review a small amount of articles have been published on ergocristine (PMID: 35388236) (PMID: 34679017) (PMID: 34437402) (PMID: 34207051).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200172D          

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M  END

     RDKit          3D

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M  END


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    5.0337   -5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0251   -4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092   -1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040   -1.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9582   -0.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004   -0.8034    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  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  6  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 41  2  0  0  0  0
 20 42  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  2 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0050864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@]1(NC(=O)[C@H]2CN(C)[C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1

> <INCHI_KEY>
HEFIYUQVAZFDEE-MKTPKCENSA-N

> <FORMULA>
C35H39N5O5

> <MOLECULAR_WEIGHT>
609.727

> <EXACT_MASS>
609.295119376

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
65.97995510320082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.7138986181809197

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.665306843643839

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.695264815276216

> <JCHEM_PKA_STRONGEST_BASIC>
7.7804876673810925

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000002

> <JCHEM_REFRACTIVITY>
169.05299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-isopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

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      14.666  -3.174   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.324  -2.418   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      11.999  -3.202   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      12.015  -4.742   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.357  -5.498   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.373  -7.038   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      14.682  -4.714   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      16.152  -5.174   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.044  -3.919   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.126  -2.683   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.690  -5.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.706  -7.066   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.047  -7.822   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.063  -9.361   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.738 -10.145   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.396  -9.389   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.380  -7.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.844  -2.183   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.341  -2.519   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.989  -0.915   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      10.122   0.000   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.787  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.121   2.310   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.944  -2.537   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.479  -3.013   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.335  -1.982   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.423   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.074   1.512   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.740   1.567   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.561  -1.500   0.000  0.00  0.00           O+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3   21   45                                             
CONECT    3    2    4   18                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    1                                                       
CONECT   11    4   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    3   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   42                                             
CONECT   21   20    2                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   27   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   33                                                       
CONECT   42   20   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    2                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Value	Source
Ergocrystine	ChEBI
12'-Hydroxy-2'-(1-methyl)-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione	MeSH
Ergocristine methanesulfonate, (5'alpha)-isomer	MeSH
Ergocristine monomethanesulfonate, (5'alpha)	MeSH
Ergocristine monomethanesulfonate, (5'alpha,8alpha)-isomer	MeSH
Ergocristine phosphate, (5'alpha)-isomer	MeSH
Ergocristine sulfate, (5'alpha)-isomer	MeSH
Ergocristine, (5'alpha,8alpha)-isomer	MeSH
Ergocristinine	MeSH
Ergocrystin	MeSH
Ergokrystin	MeSH

Chemical Formula

C₃₅H₃₉N₅O₅

Average Mass

609.7270 Da

Monoisotopic Mass

609.29512 Da

IUPAC Name

(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

Traditional Name

(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-isopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@@]1(NC(=O)[C@H]2CN(C)[C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O

InChI Identifier

InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1

InChI Key

HEFIYUQVAZFDEE-MKTPKCENSA-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
Calamagrostis arundinacea	LOTUS Database	35616633
Claviceps grohii	Fungi	KNApSAcK
Claviceps purpurea	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Ergotamines, dihydroergotamines, and derivatives

Alternative Parents

Substituents

Ergotamine
Hybrid peptide
Alpha-dipeptide
Lysergic acid amide
Indoloquinoline
Benzoquinoline
Quinoline-3-carboxamide
N-acyl-alpha amino acid or derivatives
Pyrroloquinoline
Quinoline
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
Aralkylamine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Benzenoid
Oxazolidinone
Piperazine
Pyrrole
Pyrrolidine
Heteroaromatic compound
Oxazolidine
Tertiary carboxylic acid amide
Carboxamide group
Tertiary amine
Amino acid or derivatives
Lactam
Tertiary aliphatic amine
Secondary carboxylic acid amide
Orthocarboxylic acid derivative
Carboxylic acid derivative
Organoheterocyclic compound
Alkanolamine
Oxacycle
Azacycle
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ergot alkaloid (CHEBI:4821 )
Indole alkaloids (C09164 )
Ergot alkaloids (C09164 )

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	3.6	ALOGPS
logP	3.71	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	7.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	169.05 m³·mol⁻¹	ChemAxon
Polarizability	65.98 Å³	ChemAxon
Number of Rings	8	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

C00001720

Chemspider ID

28873

KEGG Compound ID

C09164

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ergocristine

METLIN ID

Not Available

PubChem Compound

31116

PDB ID

Not Available

ChEBI ID

4821

Good Scents ID

Not Available

References

General References

Almousa A, Yonpiam R, Blakley B, Al-Dissi AN: Prolonged absorption and susceptibility to enterohepatic circulation after oral administration of ergot alkaloids in ewes. Can J Vet Res. 2022 Apr;86(2):108-112. [PubMed:35388236 ]
Lattanzio VMT, Verdini E, Sdogati S, Caporali A, Ciasca B, Pecorelli I: Undertaking a New Regulatory Challenge: Monitoring of Ergot Alkaloids in Italian Food Commodities. Toxins (Basel). 2021 Dec 6;13(12). pii: toxins13120871. doi: 10.3390/toxins13120871. [PubMed:34941709 ]
Poapolathep S, Klangkaew N, Zhang Z, Giorgi M, Logrieco AF, Poapolathep A: Simultaneous Determination of Ergot Alkaloids in Swine and Dairy Feeds Using Ultra High-Performance Liquid Chromatography-Tandem Mass Spectrometry. Toxins (Basel). 2021 Oct 13;13(10). pii: toxins13100724. doi: 10.3390/toxins13100724. [PubMed:34679017 ]
Huybrechts B, Malysheva SV, Masquelier J: A Targeted UHPLC-MS/MS Method Validated for the Quantification of Ergot Alkaloids in Cereal-Based Baby Food from the Belgian Market. Toxins (Basel). 2021 Jul 29;13(8). pii: toxins13080531. doi: 10.3390/toxins13080531. [PubMed:34437402 ]
Carbonell-Rozas L, Gamiz-Gracia L, Lara FJ, Garcia-Campana AM: Determination of the Main Ergot Alkaloids and Their Epimers in Oat-Based Functional Foods by Ultra-High Performance Liquid Chromatography Tandem Mass Spectrometry. Molecules. 2021 Jun 18;26(12). pii: molecules26123717. doi: 10.3390/molecules26123717. [PubMed:34207051 ]

Showing NP-Card for Ergocristine (NP0050864)

MOL for NP0050864 (Ergocristine)

3D MOL for NP0050864 (Ergocristine)

3D SDF for NP0050864 (Ergocristine)

3D-SDF for NP0050864 (Ergocristine)

PDB for NP0050864 (Ergocristine)

3D PDB for NP0050864 (Ergocristine)

SMILES for NP0050864 (Ergocristine)

INCHI for NP0050864 (Ergocristine)

Structure for NP0050864 (Ergocristine)

3D Structure for NP0050864 (Ergocristine)