NP-MRD: Showing NP-Card for CT2108A (NP0004711)

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Record Information

Version

2.0

Created at

2020-12-09 02:08:16 UTC

Updated at

2021-07-15 16:49:56 UTC

NP-MRD ID

NP0004711

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CT2108A

Provided By

NPAtlas

Description

CT2108A 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. CT2108A is found in Penicillium and Penicillium solitum. CT2108A was first documented in 2003 (PMID: 12932120). Based on a literature review very few articles have been published on CT2108A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118083D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118083D          

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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
 25 10  1  0  0  0  0
 27 25  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 39  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
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  6  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 27 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0004711

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]1(C(=O)C([H])=C2C([H])=C(O[C@@]3([H])O[C@@]23C1=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O7/c1-4-5-6-7-8-9-15-11-14-12-16(23)20(3,27-17(24)10-13(2)22)18(25)21(14)19(26-15)28-21/h4-9,11-13,19,22H,10H2,1-3H3/b5-4-,7-6+,9-8+/t13-,19-,20-,21+/m0/s1

> <INCHI_KEY>
DHOBWLDZMMCUPR-QBINLZOGSA-N

> <FORMULA>
C21H22O7

> <MOLECULAR_WEIGHT>
386.4

> <EXACT_MASS>
386.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47098936288046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S,8aS,8bS)-3-[(1E,3E,5Z)-hepta-1,3,5-trien-1-yl]-7-methyl-6,8-dioxo-6H,7H,8H,8bH-oxireno[2,3-዆]isochromen-7-yl (3S)-3-hydroxybutanoate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.594765557

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.407161320648722

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6207076383482475

> <JCHEM_POLAR_SURFACE_AREA>
102.43000000000002

> <JCHEM_REFRACTIVITY>
105.1109

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,8aS,8bS)-3-[(1E,3E,5Z)-hepta-1,3,5-trien-1-yl]-7-methyl-6,8-dioxo-8bH-oxireno[2,3-዆]isochromen-7-yl (3S)-3-hydroxybutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    9.8526    2.3175   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8187    1.4914   -2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6320    1.1150   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5168    1.2206   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    0.5327   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.5916   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.1174   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.1303   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -0.8719   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -0.8542    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -1.9174    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.0016    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -3.0105    0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -0.8549    1.8398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1937   -1.0743    3.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -0.7415    1.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790   -0.5475    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -0.4811   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573   -0.4247    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183   -0.2393   -0.6666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2971   -0.1020   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876   -1.2902   -1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    0.3711    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    1.3718    1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    0.3903    0.9136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2760    1.6358    0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    1.0407    1.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6908    0.5748    1.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1349    2.0774   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8131    2.2663   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5545    3.3956   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1481    0.9666   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947    0.3843   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    1.7997   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -0.0759   -2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    1.1844    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.6983   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -1.4728   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -2.7946   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -1.2973    3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -1.8889    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.1725    3.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5863    0.5254    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8461   -1.2953    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371    0.6786   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6884   -0.8952   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5760    0.8928   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8316   -0.2221    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8011   -2.1570   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900    1.6635    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 28  8  1  0
 25 10  1  0
 27 25  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  6
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 27 50  1  1
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       9.853   2.317  -1.464  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.819   1.491  -2.017  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.632   1.115  -1.830  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.517   1.221  -0.996  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.400   0.533  -1.305  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.216   0.592  -0.496  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.158  -0.117  -0.875  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.927  -0.130  -0.140  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.918  -0.872  -0.598  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.323  -0.854   0.189  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.108  -1.917   0.242  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.353  -2.002   0.991  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.071  -3.010   0.909  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.720  -0.855   1.840  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.194  -1.074   3.263  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.129  -0.742   1.900  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.879  -0.548   0.745  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.246  -0.481  -0.321  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.357  -0.425   0.764  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.818  -0.239  -0.667  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.297  -0.102  -0.784  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.388  -1.290  -1.470  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.053   0.371   1.327  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.789   1.372   1.282  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.651   0.390   0.914  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.276   1.636   0.340  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.429   1.041   1.451  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.691   0.575   1.028  0.00  0.00           O+0
HETATM   29  H   UNK     0      10.135   2.077  -0.417  0.00  0.00           H+0
HETATM   30  H   UNK     0      10.813   2.266  -2.050  0.00  0.00           H+0
HETATM   31  H   UNK     0       9.555   3.396  -1.503  0.00  0.00           H+0
HETATM   32  H   UNK     0       9.148   0.967  -2.979  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.395   0.384  -2.719  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.416   1.800  -0.100  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.431  -0.076  -2.204  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.178   1.184   0.386  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.256  -0.698  -1.777  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.950  -1.473  -1.484  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.761  -2.795  -0.343  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.108  -1.297   3.226  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.794  -1.889   3.721  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.344  -0.173   3.880  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.586   0.525   1.316  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.846  -1.295   1.242  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.337   0.679  -1.071  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.688  -0.895  -1.450  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.576   0.893  -1.206  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.832  -0.222   0.182  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.801  -2.157  -1.245  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.490   1.664   2.373  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9   28                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12   39                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   23                                             
CONECT   15   14   40   41   42                                             
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   43   44                                             
CONECT   20   19   21   22   45                                             
CONECT   21   20   46   47   48                                             
CONECT   22   20   49                                                       
CONECT   23   14   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   10   27                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   25   50                                             
CONECT   28   27    8                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   27                                                            
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
    9.8526    2.3175   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8187    1.4914   -2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6320    1.1150   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5168    1.2206   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    0.5327   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.5916   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.1174   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.1303   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -0.8719   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -0.8542    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -1.9174    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.0016    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -3.0105    0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -0.8549    1.8398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1937   -1.0743    3.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -0.7415    1.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790   -0.5475    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -0.4811   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573   -0.4247    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183   -0.2393   -0.6666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2971   -0.1020   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876   -1.2902   -1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    0.3711    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    1.3718    1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    0.3903    0.9136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2760    1.6358    0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    1.0407    1.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6908    0.5748    1.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1349    2.0774   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8131    2.2663   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5545    3.3956   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1481    0.9666   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947    0.3843   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    1.7997   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -0.0759   -2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    1.1844    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.6983   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -1.4728   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -2.7946   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -1.2973    3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -1.8889    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.1725    3.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5863    0.5254    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8461   -1.2953    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371    0.6786   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6884   -0.8952   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5760    0.8928   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8316   -0.2221    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8011   -2.1570   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900    1.6635    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 28  8  1  0
 25 10  1  0
 27 25  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  6
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 27 50  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₇

Average Mass

386.4000 Da

Monoisotopic Mass

386.13655 Da

IUPAC Name

(7S,8aS,8bS)-3-[(1E,3E,5Z)-hepta-1,3,5-trien-1-yl]-7-methyl-6,8-dioxo-6H,7H,8H,8bH-oxireno[2,3-዆]isochromen-7-yl (3S)-3-hydroxybutanoate

Traditional Name

(7S,8aS,8bS)-3-[(1E,3E,5Z)-hepta-1,3,5-trien-1-yl]-7-methyl-6,8-dioxo-8bH-oxireno[2,3-዆]isochromen-7-yl (3S)-3-hydroxybutanoate

CAS Registry Number

Not Available

SMILES

C\C=C\C=C\C=C\C1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C22OC2O1

InChI Identifier

InChI=1S/C21H22O7/c1-4-5-6-7-8-9-15-11-14-12-16(23)20(3,27-17(24)10-13(2)22)18(25)21(14)19(26-15)28-21/h4-9,11-13,19,22H,10H2,1-3H3/b5-4+,7-6+,9-8+/t13-,19?,20-,21?/m0/s1

InChI Key

DHOBWLDZMMCUPR-QBINLZOGSA-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
Penicillium	NPAtlas	12932120
Penicillium solitum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.9	ALOGPS
logP	2.59	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	102.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.11 m³·mol⁻¹	ChemAxon
Polarizability	41.47 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

NPAtlas ID

NPA013276

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8153014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65678

Good Scents ID

Not Available

References

General References

Laakso JA, Raulli R, McElhaney-Feser GE, Actor P, Underiner TL, Hotovec BJ, Mocek U, Cihlar RL, Broedel SE Jr: CT2108A and B: New fatty acid synthase inhibitors as antifungal agents. J Nat Prod. 2003 Aug;66(8):1041-6. doi: 10.1021/np030046g. [PubMed:12932120 ]

Showing NP-Card for CT2108A (NP0004711)

MOL for NP0004711 (CT2108A)

3D MOL for NP0004711 (CT2108A)

3D SDF for NP0004711 (CT2108A)

3D-SDF for NP0004711 (CT2108A)

PDB for NP0004711 (CT2108A)

3D PDB for NP0004711 (CT2108A)

SMILES for NP0004711 (CT2108A)

INCHI for NP0004711 (CT2108A)

Structure for NP0004711 (CT2108A)

3D Structure for NP0004711 (CT2108A)