NP-MRD: Showing NP-Card for (4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid (NP0249929)

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Record Information

Version

2.0

Created at

2022-09-07 12:37:32 UTC

Updated at

2022-09-07 12:37:32 UTC

NP-MRD ID

NP0249929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

Description

8-Hydroxy-alpha-ergocryptine belongs to the class of organic compounds known as ergopeptines. These are ergoline derivatives that contain a tripeptide structure attached to the basic ergoline ring in the same location as the amide group of the lysergic acid derivatives. (4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid is found in Claviceps purpurea. Based on a literature review very few articles have been published on 8-Hydroxy-alpha-ergocryptine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214372D          

 43 49  0  0  1  0            999 V2000
    5.0545   -5.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -5.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2164   -3.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 43  1  0  0  0  0
 13 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072214372D          

 43 49  0  0  1  0            999 V2000
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    7.4618   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -2.3855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3420   -2.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6511   -1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -1.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -2.1825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7453   -1.4072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880   -0.9185    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
    4.8059    0.1433    0.0000 O   0  0  0  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
    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
    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  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
    3.2789    2.0625    0.0000 C   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
    3.2269   -2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423   -2.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -3.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -3.1427    0.0000 N   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
  2  4  1  0  0  0  0
  5  4  1  6  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
 12  8  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 20 18  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 24 32  2  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 20 37  1  0  0  0  0
 16 38  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  5 43  1  0  0  0  0
 13 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C(O)[C@@]1(O)CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N5O6/c1-17(2)12-24-27(38)36-11-7-10-25(36)32(42)37(24)29(40)31(43-32,18(3)4)34-28(39)30(41)14-21-20-8-6-9-22-26(20)19(15-33-22)13-23(21)35(5)16-30/h6,8-9,14-15,17-18,23-25,33,41-42H,7,10-13,16H2,1-5H3,(H,34,39)/t23-,24+,25+,30+,31-,32+/m1/s1

> <INCHI_KEY>
OWMJDWNRTCJHGS-NTDBBRRHSA-N

> <FORMULA>
C32H41N5O6

> <MOLECULAR_WEIGHT>
591.709

> <EXACT_MASS>
591.30568406

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.31202079599773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7R)-4-hydroxy-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-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-carboximidic acid

> <JCHEM_LOGP>
0.9191996636163535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.711983556391816

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5851481822989513

> <JCHEM_PKA_STRONGEST_BASIC>
7.689830642829108

> <JCHEM_POLAR_SURFACE_AREA>
141.93

> <JCHEM_REFRACTIVITY>
159.87530000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R)-4-hydroxy-N-[(1S,2S,4R,7S)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-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-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       9.435 -11.198   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.158  -9.838   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.697  -9.784   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.342  -8.532   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.065  -7.172   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.604  -7.119   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.420  -8.425   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      12.327  -5.759   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      13.821  -5.386   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.929  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.501  -3.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.511  -4.453   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.972  -4.507   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.549  -3.079   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.902  -3.399   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.518  -4.074   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.991  -2.627   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.981  -1.447   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.498  -1.715   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.971   0.267   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.787  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.944  -2.537   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.479  -3.013   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.335  -1.982   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       6.121   2.310   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.024  -4.447   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.954  -3.339   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.599  -5.927   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.732  -5.599   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.624  -6.669   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       9.249  -5.866   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15   43                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   38   41                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   37                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   24   28                                                  
CONECT   33   31   34                                                       
CONECT   34   33   23   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   20                                                       
CONECT   38   16   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   16   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    5   13                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Value	Source
8-Hydroxy-a-ergocryptine	Generator
8-Hydroxy-α-ergocryptine	Generator

Chemical Formula

C₃₂H₄₁N₅O₆

Average Mass

591.7090 Da

Monoisotopic Mass

591.30568 Da

IUPAC Name

(4S,7R)-4-hydroxy-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-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-carboximidic acid

Traditional Name

(4S,7R)-4-hydroxy-N-[(1S,2S,4R,7S)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-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-carboximidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C(O)[C@@]1(O)CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C(C)C

InChI Identifier

InChI=1S/C32H41N5O6/c1-17(2)12-24-27(38)36-11-7-10-25(36)32(42)37(24)29(40)31(43-32,18(3)4)34-28(39)30(41)14-21-20-8-6-9-22-26(20)19(15-33-22)13-23(21)35(5)16-30/h6,8-9,14-15,17-18,23-25,33,41-42H,7,10-13,16H2,1-5H3,(H,34,39)/t23-,24+,25+,30+,31-,32+/m1/s1

InChI Key

OWMJDWNRTCJHGS-NTDBBRRHSA-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
Claviceps purpurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergopeptines. These are ergoline derivatives that contain a tripeptide structure attached to the basic ergoline ring in the same location as the amide group of the lysergic acid derivatives.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Ergopeptines

Alternative Parents

Substituents

Hybrid peptide
Ergopeptine
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
1,4-diazinane
Benzenoid
Oxazolidinone
Piperazine
Heteroaromatic compound
Tertiary carboxylic acid amide
Oxazolidine
Tertiary alcohol
Pyrrole
Pyrrolidine
Orthocarboxylic acid derivative
Secondary carboxylic acid amide
Carboxamide group
Lactam
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Alkanolamine
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Azacycle
Amine
Alcohol
Organopnictogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	0.92	ChemAxon
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	7.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	159.88 m³·mol⁻¹	ChemAxon
Polarizability	64.31 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

78436560

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102062199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid (NP0249929)

MOL for NP0249929 ((4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

3D MOL for NP0249929 ((4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

3D SDF for NP0249929 ((4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

3D-SDF for NP0249929 ((4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

PDB for NP0249929 ((4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

3D PDB for NP0249929 ((4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

SMILES for NP0249929 ((4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

INCHI for NP0249929 ((4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

Structure for NP0249929 ((4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

3D Structure for NP0249929 ((4s,7r)-4-hydroxy-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)