NP-MRD: Showing NP-Card for Conidiogenone (NP0024333)

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Record Information

Version

2.0

Created at

2021-06-19 16:44:45 UTC

Updated at

2021-06-29 23:48:35 UTC

NP-MRD ID

NP0024333

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Conidiogenone

Provided By

JEOL Database JEOL Logo

Description

Conidiogenone is found in Penicillium aurantiogriseum and Penicillium cyclopium. Conidiogenone was first documented in 2019 (PMID: 31374522). Based on a literature review a small amount of articles have been published on Conidiogenone (PMID: 33570417) (PMID: 32502325) (PMID: 31022719) (PMID: 30343633).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118443D          

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    1.4952    1.9919    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    3.1457    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    3.1067   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    4.0927    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    2.2647    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452    2.6784    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    0.5424    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -0.0568    2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    0.3639   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    0.1619   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    1.6906   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -1.9241    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -1.8299   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 10  8  1  0  0  0  0
  5  3  1  0  0  0  0
 22 21  1  6  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
  5  6  1  0  0  0  0
  3  2  1  0  0  0  0
  2 22  1  0  0  0  0
  8  6  1  0  0  0  0
 21 19  1  0  0  0  0
  6  7  2  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 12 22  1  0  0  0  0
 19 20  1  6  0  0  0
  8 22  1  0  0  0  0
 13 39  1  6  0  0  0
 17 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 13  1  0  0  0  0
  8  9  1  6  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 12 11  1  0  0  0  0
  3  4  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 12 38  1  1  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  3 27  1  6  0  0  0
  2 26  1  1  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024333

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C(=O)[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]23[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-12-14(21)10-15(22)19(5)7-6-13-16-17(2,3)8-9-18(16,4)11-20(12,13)19/h12-14,16,21H,6-11H2,1-5H3/t12-,13-,14+,16+,18+,19-,20-/m0/s1

> <INCHI_KEY>
VXPSMCORCRBNAO-TYVLEIALSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.474

> <EXACT_MASS>
304.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
35.595423147201515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3R,6R,9S,10R,14R)-3-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadecan-5-one

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.9991217329999995

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.6222482097054

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.752209587099046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.90457720043145

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.87469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,6R,9S,10R,14R)-3-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadecan-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.0229   -2.6286    3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -2.9901    1.9174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9805   -4.3131    1.3991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4756   -5.3984    2.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -4.5923   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -3.8864   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -4.5119   -1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -2.3606   -0.3910 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2251   -1.7906   -1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -1.9261    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -0.6064    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -0.5552    1.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4935    0.6019    0.6046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5729    1.9469    1.4036 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4803    2.1104    2.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    3.1395    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970    1.9697    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    0.5556    1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    0.0643    0.5245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7235    0.6058   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -1.4701    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.8762    0.8042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5583   -1.7588    3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -2.4319    3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -3.4563    3.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -3.1896    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -4.3110    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -5.5255    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -5.6653   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -4.2174   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.7009   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -2.1354   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -2.1318   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363   -1.8196   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -2.6630    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -0.5542    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    0.2350    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -0.4669    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    0.7958   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374    1.3956    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    3.1084    2.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    1.9919    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    3.1457    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    3.1067   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    4.0927    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    2.2647    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452    2.6784    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    0.5424    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -0.0568    2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    0.3639   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    0.1619   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    1.6906   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -1.9241    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -1.8299   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  8  1  0
  5  3  1  0
 22 21  1  6
 19 18  1  0
 18 17  1  0
  5  6  1  0
  3  2  1  0
  2 22  1  0
  8  6  1  0
 21 19  1  0
  6  7  2  0
 13 12  1  0
  2  1  1  0
 12 22  1  0
 19 20  1  6
  8 22  1  0
 13 39  1  6
 17 14  1  0
 14 15  1  1
 14 13  1  0
  8  9  1  6
 13 19  1  0
 14 16  1  0
 12 11  1  0
  3  4  1  0
 18 48  1  0
 18 49  1  0
 17 46  1  0
 17 47  1  0
 21 53  1  0
 21 54  1  0
 12 38  1  1
 11 36  1  0
 11 37  1  0
 10 34  1  0
 10 35  1  0
  5 29  1  0
  5 30  1  0
  3 27  1  6
  2 26  1  1
  1 23  1  0
  1 24  1  0
  1 25  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
  4 28  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.023  -2.629   3.260  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.361  -2.990   1.917  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.981  -4.313   1.399  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.476  -5.398   2.182  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.742  -4.592  -0.078  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.505  -3.886  -0.532  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.438  -4.512  -1.036  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.526  -2.361  -0.391  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.225  -1.791  -1.785  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.934  -1.926   0.064  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.753  -0.606   0.800  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.293  -0.555   1.261  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.494   0.602   0.605  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.573   1.947   1.404  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.480   2.110   2.512  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.398   3.139   0.441  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.997   1.970   2.013  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.544   0.556   1.844  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.934   0.064   0.525  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.724   0.606  -0.676  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.832  -1.470   0.435  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.385  -1.876   0.804  0.00  0.00           C+0
HETATM   23  H   UNK     0      -0.558  -1.759   3.729  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.093  -2.432   3.155  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.918  -3.456   3.970  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.688  -3.190   2.178  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.064  -4.311   1.566  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.466  -5.526   1.966  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.643  -5.665  -0.275  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.570  -4.217  -0.690  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.243  -0.701  -1.814  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.973  -2.135  -2.511  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.742  -2.132  -2.168  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.636  -1.820  -0.771  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.379  -2.663   0.745  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.436  -0.554   1.655  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.005   0.235   0.145  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.264  -0.467   2.346  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.105   0.796  -0.400  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.337   1.396   3.328  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.419   3.108   2.963  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.495   1.992   2.119  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.608   3.146   0.007  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.112   3.107  -0.388  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.544   4.093   0.962  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.006   2.265   3.068  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.645   2.678   1.483  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.639   0.542   1.836  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.217  -0.057   2.691  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.221   0.364  -1.619  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.725   0.162  -0.709  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.852   1.691  -0.643  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.579  -1.924   1.093  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.099  -1.830  -0.563  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3   22    1   26                                             
CONECT    3    5    2    4   27                                             
CONECT    4    3   28                                                       
CONECT    5    3    6   29   30                                             
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8   10    6   22    9                                             
CONECT    9    8   31   32   33                                             
CONECT   10   11    8   34   35                                             
CONECT   11   10   12   36   37                                             
CONECT   12   13   22   11   38                                             
CONECT   13   12   39   14   19                                             
CONECT   14   17   15   13   16                                             
CONECT   15   14   40   41   42                                             
CONECT   16   14   43   44   45                                             
CONECT   17   18   14   46   47                                             
CONECT   18   19   17   48   49                                             
CONECT   19   18   21   20   13                                             
CONECT   20   19   50   51   52                                             
CONECT   21   22   19   53   54                                             
CONECT   22   21    2   12    8                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
   -1.0229   -2.6286    3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -2.9901    1.9174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9805   -4.3131    1.3991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4756   -5.3984    2.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -4.5923   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -3.8864   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -4.5119   -1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -2.3606   -0.3910 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2251   -1.7906   -1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -1.9261    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -0.6064    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -0.5552    1.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4935    0.6019    0.6046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5729    1.9469    1.4036 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4803    2.1104    2.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    3.1395    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970    1.9697    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    0.5556    1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    0.0643    0.5245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7235    0.6058   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -1.4701    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.8762    0.8042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5583   -1.7588    3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -2.4319    3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -3.4563    3.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -3.1896    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -4.3110    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -5.5255    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -5.6653   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -4.2174   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.7009   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -2.1354   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -2.1318   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363   -1.8196   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -2.6630    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -0.5542    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    0.2350    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -0.4669    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    0.7958   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374    1.3956    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    3.1084    2.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    1.9919    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    3.1457    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    3.1067   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    4.0927    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    2.2647    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452    2.6784    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    0.5424    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -0.0568    2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    0.3639   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    0.1619   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    1.6906   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -1.9241    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -1.8299   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  8  1  0
  5  3  1  0
 22 21  1  6
 19 18  1  0
 18 17  1  0
  5  6  1  0
  3  2  1  0
  2 22  1  0
  8  6  1  0
 21 19  1  0
  6  7  2  0
 13 12  1  0
  2  1  1  0
 12 22  1  0
 19 20  1  6
  8 22  1  0
 13 39  1  6
 17 14  1  0
 14 15  1  1
 14 13  1  0
  8  9  1  6
 13 19  1  0
 14 16  1  0
 12 11  1  0
  3  4  1  0
 18 48  1  0
 18 49  1  0
 17 46  1  0
 17 47  1  0
 21 53  1  0
 21 54  1  0
 12 38  1  1
 11 36  1  0
 11 37  1  0
 10 34  1  0
 10 35  1  0
  5 29  1  0
  5 30  1  0
  3 27  1  6
  2 26  1  1
  1 23  1  0
  1 24  1  0
  1 25  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
  4 28  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₂

Average Mass

304.4740 Da

Monoisotopic Mass

304.24023 Da

IUPAC Name

(1R,2R,3R,6R,9S,10R,14R)-3-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadecan-5-one

Traditional Name

(1R,2R,3R,6R,9S,10R,14R)-3-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadecan-5-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C(=O)[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]23[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H32O2/c1-12-14(21)10-15(22)19(5)7-6-13-16-17(2,3)8-9-18(16,4)11-20(12,13)19/h12-14,16,21H,6-11H2,1-5H3/t12-,13-,14+,16+,18+,19-,20-/m0/s1

InChI Key

VXPSMCORCRBNAO-TYVLEIALSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Penicillium aurantiogriseum	LOTUS Database	35616633
Penicillium cyclopium	JEOL database	Roncal, T., et al, Tetrahedron Lett. 43, 6799 (2002)

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	3.42	ALOGPS
logP	4	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	87.87 m³·mol⁻¹	ChemAxon
Polarizability	35.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

9067329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10892066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hewage RT, Huang RJ, Lai SJ, Lien YC, Weng SH, Li D, Chen YJ, Wu SH, Chein RJ, Lin HC: An Enzyme-Mediated Aza-Michael Addition Is Involved in the Biosynthesis of an Imidazoyl Hybrid Product of Conidiogenone B. Org Lett. 2021 Mar 5;23(5):1904-1909. doi: 10.1021/acs.orglett.1c00330. Epub 2021 Feb 11. [PubMed:33570417 ]
Xu B, Xun W, Su S, Zhai H: Total Syntheses of (-)-Conidiogenone B, (-)-Conidiogenone, and (-)-Conidiogenol. Angew Chem Int Ed Engl. 2020 Sep 14;59(38):16475-16479. doi: 10.1002/anie.202007247. Epub 2020 Jul 10. [PubMed:32502325 ]
Cheng Z, Li Y, Xu W, Liu W, Liu L, Zhu D, Kang Y, Luo Z, Li Q: Three new cyclopiane-type diterpenes from a deep-sea derived fungus Penicillium sp. YPGA11 and their effects against human esophageal carcinoma cells. Bioorg Chem. 2019 Oct;91:103129. doi: 10.1016/j.bioorg.2019.103129. Epub 2019 Jul 20. [PubMed:31374522 ]
Hu P, Chi HM, DeBacker KC, Gong X, Keim JH, Hsu IT, Snyder SA: Quaternary-centre-guided synthesis of complex polycyclic terpenes. Nature. 2019 May;569(7758):703-707. doi: 10.1038/s41586-019-1179-2. Epub 2019 Apr 25. [PubMed:31022719 ]
Shiina T, Nakagawa K, Fujisaki Y, Ozaki T, Liu C, Toyomasu T, Hashimoto M, Koshino H, Minami A, Kawaide H, Oikawa H: Biosynthetic study of conidiation-inducing factor conidiogenone: heterologous production and cyclization mechanism of a key bifunctional diterpene synthase. Biosci Biotechnol Biochem. 2019 Feb;83(2):192-201. doi: 10.1080/09168451.2018.1536518. Epub 2018 Oct 21. [PubMed:30343633 ]
Roncal, T., et al. (2002). Roncal, T., et al, Tetrahedron Lett. 43, 6799 (2002). Tetrahedron Lett.

Showing NP-Card for Conidiogenone (NP0024333)

MOL for NP0024333 (Conidiogenone)

3D MOL for NP0024333 (Conidiogenone)

3D SDF for NP0024333 (Conidiogenone)

3D-SDF for NP0024333 (Conidiogenone)

PDB for NP0024333 (Conidiogenone)

3D PDB for NP0024333 (Conidiogenone)

SMILES for NP0024333 (Conidiogenone)

INCHI for NP0024333 (Conidiogenone)

Structure for NP0024333 (Conidiogenone)

3D Structure for NP0024333 (Conidiogenone)