NP-MRD: Showing NP-Card for 8-Hydroxyergotamine (NP0057945)

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Record Information

Version

2.0

Created at

2022-04-28 03:18:02 UTC

Updated at

2022-04-28 03:18:02 UTC

NP-MRD ID

NP0057945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-Hydroxyergotamine

Description

8-Hydroxyergotamine 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. 8-Hydroxyergotamine is found in Claviceps purpurea . Based on a literature review very few articles have been published on 8-Hydroxyergotamine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282205182D          

 44 51  0  0  1  0            999 V2000
    0.1794    1.8869    0.0000 C   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
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5645    0.0000    0.0000 C   0  0  2  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
    1.1355    0.0000    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
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    2.2531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    2.9527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7609    5.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    5.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0607    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8179    0.8538    0.0000 O   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
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  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
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 25 42  1  6  0  0  0
 21 43  1  1  0  0  0
  9 44  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282205182D          

 44 51  0  0  1  0            999 V2000
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    3.7389    3.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235    4.7633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6056    5.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    5.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    6.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484    5.0498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7609    5.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    5.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    6.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949    7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    7.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    6.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    6.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    5.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179    0.8538    0.0000 O   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
  4  7  1  0  0  0  0
  7  8  2  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
 12 11  1  6  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 27 41  1  0  0  0  0
 25 42  1  6  0  0  0
 21 43  1  1  0  0  0
  9 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0057945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C[C@@](O)(C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H35N5O6/c1-31(30(41)38-25(14-19-8-4-3-5-9-19)28(39)37-13-7-12-26(37)33(38,43)44-31)35-29(40)32(42)16-22-21-10-6-11-23-27(21)20(17-34-23)15-24(22)36(2)18-32/h3-6,8-11,16-17,24-26,34,42-43H,7,12-15,18H2,1-2H3,(H,35,40)/t24-,25+,26+,31-,32+,33+/m1/s1

> <INCHI_KEY>
JGOTUAOHJNQELB-JVPLRJERSA-N

> <FORMULA>
C33H35N5O6

> <MOLECULAR_WEIGHT>
597.672

> <EXACT_MASS>
597.258733867

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.61499011427243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-4-hydroxy-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>
2.03

> <JCHEM_LOGP>
2.1125615509999998

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.393844945758882

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.688068191080927

> <JCHEM_PKA_STRONGEST_BASIC>
7.371540067438819

> <JCHEM_POLAR_SURFACE_AREA>
138.44

> <JCHEM_REFRACTIVITY>
161.41379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-4-hydroxy-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       0.335   3.522   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.264   2.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.270   2.846   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.809   2.792   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       7.547   4.206   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.364   5.512   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.433   6.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.958   6.405   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       8.710   7.979   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.194   7.712   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.979   6.187   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.204   8.892   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.731  10.339   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.247  10.606   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.774  12.053   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.237   9.426   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.754   9.694   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.280  11.141   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.290  12.321   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.817  13.768   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.334  14.035   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.324  12.855   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.797  11.408   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.517  11.287   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.240  10.426   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.665   8.945   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.713   7.287   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.577   4.564   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.993   1.594   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18   44                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    2                                                       
CONECT   17   11                                                            
CONECT   18    9   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26   43                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26   27   42                                             
CONECT   26   25   21                                                       
CONECT   27   25   28   41                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   28   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   27                                                       
CONECT   42   25                                                            
CONECT   43   21                                                            
CONECT   44    9                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₅N₅O₆

Average Mass

597.6720 Da

Monoisotopic Mass

597.25873 Da

IUPAC Name

(4S,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-4-hydroxy-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

CAS Registry Number

Not Available

SMILES

CN1C[C@@](O)(C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O

InChI Identifier

InChI=1S/C33H35N5O6/c1-31(30(41)38-25(14-19-8-4-3-5-9-19)28(39)37-13-7-12-26(37)33(38,43)44-31)35-29(40)32(42)16-22-21-10-6-11-23-27(21)20(17-34-23)15-24(22)36(2)18-32/h3-6,8-11,16-17,24-26,34,42-43H,7,12-15,18H2,1-2H3,(H,35,40)/t24-,25+,26+,31-,32+,33+/m1/s1

InChI Key

JGOTUAOHJNQELB-JVPLRJERSA-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
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
N-acyl-alpha amino acid or derivatives
Quinoline-3-carboxamide
Pyrroloquinoline
Alpha-amino acid or derivatives
Quinoline
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
Aralkylamine
N-alkylpiperazine
Benzenoid
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Oxazolidinone
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Pyrrole
Oxazolidine
Heteroaromatic compound
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Tertiary amine
Secondary carboxylic acid amide
Lactam
Orthocarboxylic acid derivative
Alkanolamine
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organopnictogen compound
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organooxygen compound
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	2.03	ALOGPS
logP	2.11	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	7.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	161.41 m³·mol⁻¹	ChemAxon
Polarizability	62.61 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

C00011223

Chemspider ID

58828596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102145981

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 8-Hydroxyergotamine (NP0057945)

MOL for NP0057945 (8-Hydroxyergotamine)

3D MOL for NP0057945 (8-Hydroxyergotamine)

3D SDF for NP0057945 (8-Hydroxyergotamine)

3D-SDF for NP0057945 (8-Hydroxyergotamine)

PDB for NP0057945 (8-Hydroxyergotamine)

3D PDB for NP0057945 (8-Hydroxyergotamine)

SMILES for NP0057945 (8-Hydroxyergotamine)

INCHI for NP0057945 (8-Hydroxyergotamine)

Structure for NP0057945 (8-Hydroxyergotamine)

3D Structure for NP0057945 (8-Hydroxyergotamine)