NP-MRD: Showing NP-Card for Aculene B (NP0013103)

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Record Information

Version

2.0

Created at

2021-01-05 22:34:16 UTC

Updated at

2021-07-15 17:13:34 UTC

NP-MRD ID

NP0013103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aculene B

Provided By

NPAtlas

Description

Aculene B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Aculene B is found in Aspergillus aculeatus. Based on a literature review a small amount of articles have been published on aculene B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119333D          

 50 52  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242119333D          

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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
 23  7  1  0  0  0  0
 17 13  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  4 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  1  0  0  0
 13 34  1  6  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0013103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)O[C@@]1([H])C([H])([H])C(=C([H])C([H])([H])[C@]2([H])C(=C([H])C(=O)[C@@]12C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO3/c1-4-13-11-16(21)19(3)14(13)8-7-12(2)10-17(19)23-18(22)15-6-5-9-20-15/h7,11,14-15,17,20H,4-6,8-10H2,1-3H3/t14-,15+,17+,19+/m1/s1

> <INCHI_KEY>
DLPUOZGNMZKXKB-YEWFCNIMSA-N

> <FORMULA>
C19H27NO3

> <MOLECULAR_WEIGHT>
317.429

> <EXACT_MASS>
317.199093733

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.416843884015066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl (2S)-pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.2033370586666665

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.01325494087592

> <JCHEM_PKA_STRONGEST_BASIC>
7.353173597674251

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
90.7338

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl (2S)-pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.5335   -3.0821   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -1.6734   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -1.5326   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -2.4823   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -1.9291    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -2.4056    0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.7161    1.1794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4631   -1.1752    2.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.2595    1.6223 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0245    0.8890    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    0.7456    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    0.0344    1.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    1.3819   -0.5993 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8086    0.7848   -1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.2698   -2.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -0.2318   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    1.0714   -0.4859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    1.2533    2.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    2.1885    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    3.6517    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240    1.9337    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    0.6543    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -0.2666    0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0218   -3.2773   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544   -3.8471   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164   -3.2213   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -1.4110   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -1.0149   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949   -3.5295   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -1.3147    3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -2.1873    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -0.5507    2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.3049    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    2.4833   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.5536   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    0.3961   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -1.2836   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931   -0.0673   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -0.3457   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -1.0613   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    1.1610    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.7226    3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975    1.8461    3.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    3.8625    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    4.1787    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    4.0237    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    2.8118    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    0.8341   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200    0.2092    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.2502   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23  3  1  0
 23  7  1  0
 17 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  1
 13 34  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  6
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.534  -3.082  -1.754  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.340  -1.673  -1.290  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.065  -1.533  -0.500  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.189  -2.482  -0.219  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.093  -1.929   0.568  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.050  -2.406   0.663  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.701  -0.716   1.179  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.463  -1.175   2.383  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.345   0.260   1.622  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.024   0.889   0.588  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.398   0.746   0.471  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.027   0.034   1.318  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.193   1.382  -0.599  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.809   0.785  -1.947  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.846  -0.270  -2.246  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787  -0.232  -1.081  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.580   1.071  -0.486  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.312   1.253   2.559  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.142   2.188   1.769  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.863   3.652   1.929  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.124   1.934   0.914  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.694   0.654   0.485  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.579  -0.267   0.086  0.00  0.00           C+0
HETATM   24  H   UNK     0      -3.022  -3.277  -2.738  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.254  -3.847  -1.014  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.616  -3.221  -1.961  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.219  -1.411  -0.648  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.318  -1.015  -2.170  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.295  -3.530  -0.544  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.784  -1.315   3.263  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.893  -2.187   2.150  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.290  -0.551   2.700  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.072  -0.305   2.242  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.075   2.483  -0.589  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.869   1.554  -2.747  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.781   0.396  -1.941  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.362  -1.284  -2.338  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.393  -0.067  -3.173  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.843  -0.346  -1.386  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.539  -1.061  -0.404  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.973   1.161   0.460  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.841   0.723   3.349  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.498   1.846   3.068  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.167   3.862   2.219  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.087   4.179   0.971  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.615   4.024   2.663  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.573   2.812   0.466  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.285   0.834  -0.453  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.420   0.209   1.191  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.023   0.250  -0.725  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3   27   28                                             
CONECT    3    2    4   23                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   23                                             
CONECT    8    7   30   31   32                                             
CONECT    9    7   10   18   33                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17   34                                             
CONECT   14   13   15   35   36                                             
CONECT   15   14   16   37   38                                             
CONECT   16   15   17   39   40                                             
CONECT   17   16   13   41                                                  
CONECT   18    9   19   42   43                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   44   45   46                                             
CONECT   21   19   22   47                                                  
CONECT   22   21   23   48   49                                             
CONECT   23   22    3    7   50                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
   -3.5335   -3.0821   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -1.6734   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -1.5326   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -2.4823   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -1.9291    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -2.4056    0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.7161    1.1794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4631   -1.1752    2.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.2595    1.6223 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0245    0.8890    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    0.7456    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    0.0344    1.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    1.3819   -0.5993 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8086    0.7848   -1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.2698   -2.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -0.2318   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    1.0714   -0.4859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    1.2533    2.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    2.1885    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    3.6517    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240    1.9337    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    0.6543    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -0.2666    0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0218   -3.2773   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544   -3.8471   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164   -3.2213   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -1.4110   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -1.0149   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949   -3.5295   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -1.3147    3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -2.1873    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -0.5507    2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.3049    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    2.4833   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.5536   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    0.3961   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -1.2836   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931   -0.0673   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -0.3457   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -1.0613   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    1.1610    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.7226    3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975    1.8461    3.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    3.8625    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    4.1787    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    4.0237    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    2.8118    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    0.8341   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200    0.2092    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.2502   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23  3  1  0
 23  7  1  0
 17 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  1
 13 34  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3AR,4S,8ar)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl (2S)-pyrrolidine-2-carboxylate	ChEBI
(3AR,4S,8ar)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl (2S)-pyrrolidine-2-carboxylic acid	Generator

Chemical Formula

C₁₉H₂₇NO₃

Average Mass

317.4290 Da

Monoisotopic Mass

317.19909 Da

IUPAC Name

(3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl (2S)-pyrrolidine-2-carboxylate

Traditional Name

(3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl (2S)-pyrrolidine-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCC1=CC(=O)[C@]2(C)[C@@H]1CC=C(C)C[C@@H]2OC(=O)[C@@H]1CCCN1

InChI Identifier

InChI=1S/C19H27NO3/c1-4-13-11-16(21)19(3)14(13)8-7-12(2)10-17(19)23-18(22)15-6-5-9-20-15/h7,11,14-15,17,20H,4-6,8-10H2,1-3H3/t14-,15+,17+,19+/m1/s1

InChI Key

DLPUOZGNMZKXKB-YEWFCNIMSA-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
Aspergillus aculeatus	NPAtlas	25068785

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
logP	2.73	ALOGPS
logP	3.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	17.01	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.73 m³·mol⁻¹	ChemAxon
Polarizability	35.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018704

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588311

PDB ID

Not Available

ChEBI ID

156056

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aculene B (NP0013103)

MOL for NP0013103 (Aculene B)

3D MOL for NP0013103 (Aculene B)

3D SDF for NP0013103 (Aculene B)

3D-SDF for NP0013103 (Aculene B)

PDB for NP0013103 (Aculene B)

3D PDB for NP0013103 (Aculene B)

SMILES for NP0013103 (Aculene B)

INCHI for NP0013103 (Aculene B)

Structure for NP0013103 (Aculene B)

3D Structure for NP0013103 (Aculene B)