NP-MRD: Showing NP-Card for 15b-β-Hydroxy-5-N-acetyladreemin (NP0331156)

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Record Information

Version

1.0

Created at

2022-11-17 18:52:41 UTC

Updated at

2024-04-19 09:31:25 UTC

NP-MRD ID

NP0331156

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15b-β-Hydroxy-5-N-acetyladreemin

Description

Based on a literature review very few articles have been published on (1R,12R,15S,23S)-16-acetyl-1-hydroxy-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetraazahexacyclo[12.10.0.0²,¹¹.0⁴,⁹.0¹⁵,²³.0¹⁷,²²]Tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311172219522D          

 37 42  0  0  1  0            999 V2000
    3.1117    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    0.1669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3857   -0.6567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1841   -0.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878   -1.6348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7673   -2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324   -0.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    0.4876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565   -0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361   -1.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -2.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -0.1698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9982    0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -1.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -0.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -2.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    0.3750    0.0000 C   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
  4  5  2  0  0  0  0
  6  2  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
  9 23  2  0  0  0  0
  8 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  1  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
  6 37  1  0  0  0  0
M  END


  Mrv1652311172219522D          

 37 42  0  0  1  0            999 V2000
    3.1117    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    0.1669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3857   -0.6567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1841   -0.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878   -1.6348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7673   -2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324   -0.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    0.4876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565   -0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361   -1.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -2.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -0.1698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9982    0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -1.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -0.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -2.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    0.3750    0.0000 C   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
  4  5  2  0  0  0  0
  6  2  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
  9 23  2  0  0  0  0
  8 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  1  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
  6 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331156

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12N(C(C)=O)C3=CC=CC=C3[C@]1(C[C@]1(O)N2C(=O)[C@@H](C)N2C(=O)C3=C(C=CC=C3)N=C12)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H28N4O4/c1-6-26(4,5)27-15-28(36)24-29-20-13-9-7-11-18(20)23(35)30(24)16(2)22(34)32(28)25(27)31(17(3)33)21-14-10-8-12-19(21)27/h6-14,16,25,36H,1,15H2,2-5H3/t16-,25+,27+,28-/m1/s1

> <INCHI_KEY>
UTVHCNQHDCRVMF-MSZRMGMWSA-N

> <FORMULA>
C28H28N4O4

> <MOLECULAR_WEIGHT>
484.556

> <EXACT_MASS>
484.211055398

$$$$

HEADER    PROTEIN                                 17-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-NOV-22         0                                  
HETATM    1  C   UNK     0       5.809   1.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.271   1.849   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.734   1.758   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.180   3.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.466   4.234   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.362   0.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.453  -1.226   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.944  -1.614   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.652  -2.982   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.191  -3.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.899  -4.419   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       9.020  -1.754   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.312  -0.387   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.142   0.910   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      10.680   0.840   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.389  -0.527   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.927  -0.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.757   0.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.049   2.067   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.510   2.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.559  -1.825   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.267  -3.192   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.822  -4.279   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.774  -0.317   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.463   1.060   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.796   0.873   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       4.544  -2.763   0.000  0.00  0.00           H+0
HETATM   28  N   UNK     0       3.019  -1.788   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.631  -3.278   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.146  -3.686   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.727  -4.359   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.042  -0.597   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.504  -0.527   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.205   0.840   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.625   2.137   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.164   2.067   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.872   0.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7   26   37                                             
CONECT    7    6    8   27   28                                             
CONECT    8    7    9   24                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   16   12   22                                                  
CONECT   22   21                                                            
CONECT   23    9                                                            
CONECT   24    8   13   25   26                                             
CONECT   25   24                                                            
CONECT   26   24    6                                                       
CONECT   27    7                                                            
CONECT   28    7   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32    6                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₈N₄O₄

Average Mass

484.5560 Da

Monoisotopic Mass

484.21106 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12N(C(C)=O)C3=CC=CC=C3[C@]1(C[C@]1(O)N2C(=O)[C@@H](C)N2C(=O)C3=C(C=CC=C3)N=C12)C(C)(C)C=C

InChI Identifier

InChI=1S/C28H28N4O4/c1-6-26(4,5)27-15-28(36)24-29-20-13-9-7-11-18(20)23(35)30(24)16(2)22(34)32(28)25(27)31(17(3)33)21-14-10-8-12-19(21)27/h6-14,16,25,36H,1,15H2,2-5H3/t16-,25+,27+,28-/m1/s1

InChI Key

UTVHCNQHDCRVMF-MSZRMGMWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

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

162849796

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 15b-β-Hydroxy-5-N-acetyladreemin (NP0331156)

MOL for NP0331156 (15b-β-Hydroxy-5-N-acetyladreemin)

3D MOL for NP0331156 (15b-β-Hydroxy-5-N-acetyladreemin)

3D SDF for NP0331156 (15b-β-Hydroxy-5-N-acetyladreemin)

3D-SDF for NP0331156 (15b-β-Hydroxy-5-N-acetyladreemin)

PDB for NP0331156 (15b-β-Hydroxy-5-N-acetyladreemin)

3D PDB for NP0331156 (15b-β-Hydroxy-5-N-acetyladreemin)

SMILES for NP0331156 (15b-β-Hydroxy-5-N-acetyladreemin)

INCHI for NP0331156 (15b-β-Hydroxy-5-N-acetyladreemin)

Structure for NP0331156 (15b-β-Hydroxy-5-N-acetyladreemin)

3D Structure for NP0331156 (15b-β-Hydroxy-5-N-acetyladreemin)