NP-MRD: Showing NP-Card for Clavigerin C (NP0026217)

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Record Information

Version

2.0

Created at

2021-06-19 18:08:19 UTC

Updated at

2021-06-29 23:51:37 UTC

NP-MRD ID

NP0026217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Clavigerin C

Provided By

JEOL Database JEOL Logo

Description

Clavigerin C is found in Lepidplaena clavigera. Clavigerin C was first documented in 2003 (Perry, N. B., et al.). Based on a literature review very few articles have been published on clavigerin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120083D          

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    0.7669    2.3861    1.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192120083D          

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M  END
> <DATABASE_ID>
NP0026217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]3([H])[C@]1([H])O[C@]([H])(OC(=O)C([H])([H])[H])[C@@]23C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O4/c1-9(2)5-12(19)8-17-13-7-14(17)15(6-10(13)3)21-16(17)20-11(4)18/h6,9,13-16H,5,7-8H2,1-4H3/t13-,14+,15-,16+,17+/m1/s1

> <INCHI_KEY>
GXJSMKHKQRATHF-ALYAQQCSSA-N

> <FORMULA>
C17H24O4

> <MOLECULAR_WEIGHT>
292.375

> <EXACT_MASS>
292.167459253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.195859638379126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,6R,8R,9S)-4-methyl-9-(4-methyl-2-oxopentyl)-7-oxatricyclo[4.3.0.0^{3,9}]non-4-en-8-yl acetate

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.4927140246666655

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.044684132854833

> <JCHEM_PKA_STRONGEST_BASIC>
-4.375266294979144

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
78.2008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6R,8R,9S)-4-methyl-9-(4-methyl-2-oxopentyl)-7-oxatricyclo[4.3.0.0^{3,9}]non-4-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.7381    2.5819    3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    1.7741    2.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    0.7291    3.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    2.3861    1.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    1.7440    1.6197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4681    2.2337    2.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404    2.5057    1.7924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2865    1.1635    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.5195    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -0.8322   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    1.2955   -0.5461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7581    2.6847   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    3.1300    0.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9474    2.1511    0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1866    2.6152   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.5435   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    0.3628   -0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    2.0093   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.9542   -1.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    0.7554   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    1.3682   -2.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    3.5436    3.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    2.7297    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    2.0434    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    0.6526    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156    3.1746    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    0.7203    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -0.7738   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -1.2700    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -1.5088   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    0.7294   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    2.7202   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    3.1990   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    4.1873    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    3.4864   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    2.9284   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    2.9192   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    2.2728   -2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   -0.0063   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915   -0.0017   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.4189    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    1.6852    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911    2.3259   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    0.6170   -2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    1.4707   -3.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 13  7  1  0
 14 15  1  6
  5  6  1  0
  7  8  1  0
 15 16  1  0
  8  9  2  0
 16 18  1  0
 18 19  1  0
  7  6  1  0
 19 20  1  0
 11 14  1  0
 19 21  1  0
 14  5  1  0
 16 17  2  0
 11  9  1  0
  9 10  1  0
 11 12  1  0
  4  2  1  0
  2  1  1  0
 14 13  1  0
  2  3  2  0
 13 12  1  0
 11 31  1  6
 13 34  1  1
  7 26  1  1
  8 27  1  0
  5 25  1  6
 12 32  1  0
 12 33  1  0
 15 35  1  0
 15 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  6
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
  1 22  1  0
  1 23  1  0
  1 24  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       2.738   2.582   3.156  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.505   1.774   2.884  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.236   0.729   3.457  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.767   2.386   1.921  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.479   1.744   1.620  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.468   2.234   2.550  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.640   2.506   1.792  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.287   1.163   1.525  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.990   0.520   0.380  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.474  -0.832  -0.017  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.096   1.296  -0.546  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.758   2.685  -0.848  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.111   3.130   0.493  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.947   2.151   0.196  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.187   2.615  -0.730  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.227   1.544  -0.995  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.006   0.363  -0.731  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.513   2.009  -1.660  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.630   0.954  -1.651  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.200   0.755  -0.245  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.749   1.368  -2.608  0.00  0.00           C+0
HETATM   22  H   UNK     0       2.460   3.544   3.595  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.299   2.730   2.230  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.376   2.043   3.863  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.395   0.653   1.697  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.316   3.175   2.333  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.908   0.720   2.295  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.041  -0.774  -0.951  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.124  -1.270   0.747  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.627  -1.509  -0.168  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.783   0.729  -1.428  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.852   2.720  -0.889  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.379   3.199  -1.738  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.843   4.187   0.575  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.690   3.486  -0.295  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.194   2.928  -1.708  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.856   2.919  -1.154  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.252   2.273  -2.692  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.228  -0.006  -1.998  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.992  -0.002  -0.252  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.430   0.419   0.456  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.628   1.685   0.145  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.191   2.326  -2.313  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.546   0.617  -2.623  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.369   1.471  -3.630  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   14   25                                             
CONECT    6    5    7                                                       
CONECT    7   13    8    6   26                                             
CONECT    8    7    9   27                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9   28   29   30                                             
CONECT   11   14    9   12   31                                             
CONECT   12   11   13   32   33                                             
CONECT   13    7   14   12   34                                             
CONECT   14   15   11    5   13                                             
CONECT   15   14   16   35   36                                             
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   37   38                                             
CONECT   19   18   20   21   39                                             
CONECT   20   19   40   41   42                                             
CONECT   21   19   43   44   45                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    5                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28   10                                                            
CONECT   29   10                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    2.7381    2.5819    3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    1.7741    2.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    0.7291    3.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    2.3861    1.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    1.7440    1.6197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4681    2.2337    2.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404    2.5057    1.7924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2865    1.1635    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.5195    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -0.8322   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    1.2955   -0.5461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7581    2.6847   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    3.1300    0.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9474    2.1511    0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1866    2.6152   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.5435   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    0.3628   -0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    2.0093   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.9542   -1.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    0.7554   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    1.3682   -2.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    3.5436    3.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    2.7297    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    2.0434    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    0.6526    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156    3.1746    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    0.7203    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -0.7738   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -1.2700    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -1.5088   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    0.7294   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    2.7202   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    3.1990   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    4.1873    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    3.4864   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    2.9284   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    2.9192   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    2.2728   -2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   -0.0063   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915   -0.0017   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.4189    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    1.6852    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911    2.3259   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    0.6170   -2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    1.4707   -3.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 13  7  1  0
 14 15  1  6
  5  6  1  0
  7  8  1  0
 15 16  1  0
  8  9  2  0
 16 18  1  0
 18 19  1  0
  7  6  1  0
 19 20  1  0
 11 14  1  0
 19 21  1  0
 14  5  1  0
 16 17  2  0
 11  9  1  0
  9 10  1  0
 11 12  1  0
  4  2  1  0
  2  1  1  0
 14 13  1  0
  2  3  2  0
 13 12  1  0
 11 31  1  6
 13 34  1  1
  7 26  1  1
  8 27  1  0
  5 25  1  6
 12 32  1  0
 12 33  1  0
 15 35  1  0
 15 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  6
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₄

Average Mass

292.3750 Da

Monoisotopic Mass

292.16746 Da

IUPAC Name

(1R,3R,6R,8R,9S)-4-methyl-9-(4-methyl-2-oxopentyl)-7-oxatricyclo[4.3.0.0^{3,9}]non-4-en-8-yl acetate

Traditional Name

(1R,3R,6R,8R,9S)-4-methyl-9-(4-methyl-2-oxopentyl)-7-oxatricyclo[4.3.0.0^{3,9}]non-4-en-8-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]3([H])[C@]1([H])O[C@]([H])(OC(=O)C([H])([H])[H])[C@@]23C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C17H24O4/c1-9(2)5-12(19)8-17-13-7-14(17)15(6-10(13)3)21-16(17)20-11(4)18/h6,9,13-16H,5,7-8H2,1-4H3/t13-,14+,15-,16+,17+/m1/s1

InChI Key

GXJSMKHKQRATHF-ALYAQQCSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lepidplaena clavigera	JEOL database	Perry, N. B., et al, Tetrahedron Lett. 44, 1651 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Pinane monoterpenoid
Oxepane
Tetrahydrofuran
Carboxylic acid ester
Ketone
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.37	ALOGPS
logP	2.49	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	17.04	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.2 m³·mol⁻¹	ChemAxon
Polarizability	32.2 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	Yes	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

9315995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11140883

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Perry, N. B., et al. (2003). Perry, N. B., et al, Tetrahedron Lett. 44, 1651 (2003). Tetrahedron Lett.

Showing NP-Card for Clavigerin C (NP0026217)

MOL for NP0026217 (Clavigerin C)

3D MOL for NP0026217 (Clavigerin C)

3D SDF for NP0026217 (Clavigerin C)

3D-SDF for NP0026217 (Clavigerin C)

PDB for NP0026217 (Clavigerin C)

3D PDB for NP0026217 (Clavigerin C)

SMILES for NP0026217 (Clavigerin C)

INCHI for NP0026217 (Clavigerin C)

Structure for NP0026217 (Clavigerin C)

3D Structure for NP0026217 (Clavigerin C)