NP-MRD: Showing NP-Card for 8-alpha-Hydroxy-alpha-ergokryptine (NP0068583)

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Record Information

Version

2.0

Created at

2022-04-28 13:50:36 UTC

Updated at

2022-04-28 13:50:36 UTC

NP-MRD ID

NP0068583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-alpha-Hydroxy-alpha-ergokryptine

Description

(4S,7R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]Dodecan-4-yl]-4-hydroxy-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid belongs to the class of organic compounds known as lysergamides. These are amides of Lysergic acids. 8-alpha-Hydroxy-alpha-ergokryptine is found in Claviceps purpurea . Based on a literature review very few articles have been published on (4S,7R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]Dodecan-4-yl]-4-hydroxy-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282215502D          

 43 49  0  0  1  0            999 V2000
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    5.2551    1.4958    0.0000 O   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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 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  9 43  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282215502D          

 43 49  0  0  1  0            999 V2000
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    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
    4.7626    3.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    4.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    3.6992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    2.9061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1306    2.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150    2.7065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1881    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607    4.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5338    4.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    4.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9328    5.0857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1323    5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049    6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    5.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296    2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0023    1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578    2.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    4.1374    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  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  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
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  3 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  1  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  1  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  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  6  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 38  1  0  0  0  0
 25 39  1  1  0  0  0
 21 40  1  6  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  9 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0068583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@]3(O)CN(C)[C@@H]4CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N5O6/c1-6-18(4)26-27(38)36-12-8-11-24(36)32(42)37(26)29(40)31(43-32,17(2)3)34-28(39)30(41)14-21-20-9-7-10-22-25(20)19(15-33-22)13-23(21)35(5)16-30/h7,9-10,14-15,17-18,23-24,26,33,41-42H,6,8,11-13,16H2,1-5H3,(H,34,39)/t18-,23+,24-,26-,30-,31+,32-/m0/s1

> <INCHI_KEY>
MXACNXIDKMEXQX-LLPJFVPSSA-N

> <FORMULA>
C32H41N5O6

> <MOLECULAR_WEIGHT>
591.709

> <EXACT_MASS>
591.30568406

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.96467763966103

> <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-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-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>
2.79

> <JCHEM_LOGP>
2.9044957569999967

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.450729350398678

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.688907267114617

> <JCHEM_PKA_STRONGEST_BASIC>
7.371546264046455

> <JCHEM_POLAR_SURFACE_AREA>
138.44

> <JCHEM_REFRACTIVITY>
159.2766

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-4-isopropyl-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       1.479   4.553   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.264   2.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.944   4.077   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       8.890   6.959   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.029   8.236   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      10.429   6.905   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      10.854   5.425   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.577   4.564   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.348   5.052   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      13.418   6.160   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      12.993   7.640   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.063   8.748   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.499   8.013   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.075   9.493   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.580   9.866   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.156  11.346   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.144  10.601   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.802   5.485   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.588   3.960   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.071   3.692   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.121   3.908   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.979   6.187   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.703   5.326   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.872   7.723   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.993   1.594   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18   43                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    3                                                       
CONECT   17   11                                                            
CONECT   18    9   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26   40                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26   27   39                                             
CONECT   26   25   21                                                       
CONECT   27   25   28   38                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   28   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   27                                                       
CONECT   39   25                                                            
CONECT   40   21   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    9                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Value	Source
(4S,7R)-N-[(1S,2S,4R,7S)-7-[(2S)-Butan-2-yl]-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0,]dodecan-4-yl]-4-hydroxy-6-methyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate	Generator

Chemical Formula

C₃₂H₄₁N₅O₆

Average Mass

591.7090 Da

Monoisotopic Mass

591.30568 Da

IUPAC Name

(4S,7R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-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

(4S,7R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-4-isopropyl-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

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@]3(O)CN(C)[C@@H]4CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C

InChI Identifier

InChI=1S/C32H41N5O6/c1-6-18(4)26-27(38)36-12-8-11-24(36)32(42)37(26)29(40)31(43-32,17(2)3)34-28(39)30(41)14-21-20-9-7-10-22-25(20)19(15-33-22)13-23(21)35(5)16-30/h7,9-10,14-15,17-18,23-24,26,33,41-42H,6,8,11-13,16H2,1-5H3,(H,34,39)/t18-,23+,24-,26-,30-,31+,32-/m0/s1

InChI Key

MXACNXIDKMEXQX-LLPJFVPSSA-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 lysergamides. These are amides of Lysergic acids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Lysergamides

Alternative Parents

Substituents

Lysergic acid amide
Indoloquinoline
Benzoquinoline
Pyrroloquinoline
N-acyl-alpha amino acid or derivatives
3-alkylindole
Quinoline
Alpha-amino acid or derivatives
Isoindole or derivatives
Indole or derivatives
Indole
Aralkylamine
N-alkylpiperazine
Benzenoid
Piperazine
Oxazolidinone
1,4-diazinane
Heteroaromatic compound
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Pyrrole
Oxazolidine
Tertiary aliphatic amine
Tertiary amine
Orthocarboxylic acid derivative
Lactam
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	2.79	ALOGPS
logP	2.9	ChemAxon
logS	-3.1	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	5	ChemAxon
Refractivity	159.28 m³·mol⁻¹	ChemAxon
Polarizability	62.96 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163105124

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 8-alpha-Hydroxy-alpha-ergokryptine (NP0068583)

MOL for NP0068583 (8-alpha-Hydroxy-alpha-ergokryptine)

3D MOL for NP0068583 (8-alpha-Hydroxy-alpha-ergokryptine)

3D SDF for NP0068583 (8-alpha-Hydroxy-alpha-ergokryptine)

3D-SDF for NP0068583 (8-alpha-Hydroxy-alpha-ergokryptine)

PDB for NP0068583 (8-alpha-Hydroxy-alpha-ergokryptine)

3D PDB for NP0068583 (8-alpha-Hydroxy-alpha-ergokryptine)

SMILES for NP0068583 (8-alpha-Hydroxy-alpha-ergokryptine)

INCHI for NP0068583 (8-alpha-Hydroxy-alpha-ergokryptine)

Structure for NP0068583 (8-alpha-Hydroxy-alpha-ergokryptine)

3D Structure for NP0068583 (8-alpha-Hydroxy-alpha-ergokryptine)