NP-MRD: Showing NP-Card for n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid (NP0314633)

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Record Information

Version

2.0

Created at

2022-09-11 12:49:40 UTC

Updated at

2022-09-11 12:49:40 UTC

NP-MRD ID

NP0314633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid

Description

n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid is found in Paliurus hemsleyanus.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112214492D          

 37 39  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652309112214492D          

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  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  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  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
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)[C@@H]1N=C(O)C(N=C(O)C(NC)C(C)C)[C@@H](OC2=CC=C(C=C2)\C=C/N=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N4O4/c1-6-19(4)24-27(34)31-17-16-20-12-14-22(15-13-20)37-26(21-10-8-7-9-11-21)25(29(36)32-24)33-28(35)23(30-5)18(2)3/h7-19,23-26,30H,6H2,1-5H3,(H,31,34)(H,32,36)(H,33,35)/b17-16-/t19?,23?,24-,25?,26-/m0/s1

> <INCHI_KEY>
XSBUQJKROKZPTL-DWXYDHFBSA-N

> <FORMULA>
C29H38N4O4

> <MOLECULAR_WEIGHT>
506.647

> <EXACT_MASS>
506.28930572

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.10375840503984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,7S,10E)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid

> <JCHEM_LOGP>
-1.6721959740434325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-4.387045416923002

> <JCHEM_PKA_STRONGEST_ACIDIC>
-9.547096486225836

> <JCHEM_PKA_STRONGEST_BASIC>
14.970339053543803

> <JCHEM_POLAR_SURFACE_AREA>
119.03000000000002

> <JCHEM_REFRACTIVITY>
144.23200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,7S,10E)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      15.629   2.074   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.100   1.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.174   3.118   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.777   4.535   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.645   2.931   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.479   1.385   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.666   0.061   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.769  -1.014   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.361  -0.786   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.894  -2.231   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.412  -2.492   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.397  -1.308   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.945  -3.937   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      13.463  -4.197   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      13.996  -5.642   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.961  -5.121   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.443  -4.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.494  -6.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.805  -0.991   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.685  -2.527   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.955  -3.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.835  -4.934   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.445  -5.597   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.175  -4.726   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.295  -3.191   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.288  -0.544   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.291   0.733   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.088   1.752   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.364   3.274   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.782   3.941   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.924   2.914   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.701   1.394   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.843   5.163   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.303   5.825   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       9.888   5.511   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      11.097   4.432   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.371   5.296   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    9   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   19   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    5   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈N₄O₄

Average Mass

506.6470 Da

Monoisotopic Mass

506.28931 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)[C@@H]1N=C(O)C(N=C(O)C(NC)C(C)C)[C@@H](OC2=CC=C(C=C2)\C=C/N=C1O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H38N4O4/c1-6-19(4)24-27(34)31-17-16-20-12-14-22(15-13-20)37-26(21-10-8-7-9-11-21)25(29(36)32-24)33-28(35)23(30-5)18(2)3/h7-19,23-26,30H,6H2,1-5H3,(H,31,34)(H,32,36)(H,33,35)/b17-16-/t19?,23?,24-,25?,26-/m0/s1

InChI Key

XSBUQJKROKZPTL-DWXYDHFBSA-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
Paliurus hemsleyanus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid (NP0314633)

MOL for NP0314633 (n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

3D MOL for NP0314633 (n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

3D SDF for NP0314633 (n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

3D-SDF for NP0314633 (n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

PDB for NP0314633 (n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

3D PDB for NP0314633 (n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

SMILES for NP0314633 (n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

INCHI for NP0314633 (n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

Structure for NP0314633 (n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

3D Structure for NP0314633 (n-[(3s,7s,10e)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)