NP-MRD: Showing NP-Card for Mollicellin M (NP0008665)

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Record Information

Version

1.0

Created at

2020-12-09 06:12:16 UTC

Updated at

2021-07-15 17:01:04 UTC

NP-MRD ID

NP0008665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mollicellin M

Provided By

NPAtlas

Description

Mollicellin M 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. Mollicellin M is found in Chaetomium and Chaetomium brasiliense. It was first documented in 2009 (PMID: 19663417). Based on a literature review very few articles have been published on mollicellin M.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106123D          

 46 49  0  0  0  0            999 V2000
   -0.8287   -0.0384   -3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -0.0500   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.1182   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.1268    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -0.0689    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -0.0010    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    0.0084   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    0.0796   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.1363   -2.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095    0.4049   -1.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4119    0.1898    2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    0.2902    3.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    0.1601    3.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5529    0.5962    3.2998 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


  Mrv1652306242106123D          

 46 49  0  0  0  0            999 V2000
   -0.8287   -0.0384   -3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Cl)C(=C2C(OC3=C([H])C4=C(C(=O)C([H])([H])C(O4)(C([H])([H])[H])C([H])([H])[H])C(=C3OC2=O)C([H])([H])[H])=C1C([H])=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H17ClO7/c1-8-15-19(10(7-23)17(25)16(8)22)27-13-5-12-14(9(2)18(13)28-20(15)26)11(24)6-21(3,4)29-12/h5,7,25H,6H2,1-4H3

> <INCHI_KEY>
LBLDXSZDCOFIAT-UHFFFAOYSA-N

> <FORMULA>
C21H17ClO7

> <MOLECULAR_WEIGHT>
416.81

> <EXACT_MASS>
416.0662806

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
41.92772850037327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0^{3,8}.0^{13,18}]nonadeca-1(19),3,5,7,11,13(18)-hexaene-4-carbaldehyde

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
4.687016778666667

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.062154616863591

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.424503096635276

> <JCHEM_PKA_STRONGEST_BASIC>
-3.79806374491363

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
105.55909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0^{3,8}.0^{13,18}]nonadeca-1(19),3,5,7,11,13(18)-hexaene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.8287   -0.0384   -3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -0.0500   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.1182   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.1268    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -0.0689    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -0.0010    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    0.0084   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    0.0796   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.1363   -2.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095    0.4049   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -0.0269    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373   -1.4569    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026    0.8855    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    0.0568    1.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -0.1904    1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -0.0563    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    0.1898    2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    0.2902    3.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    0.1601    3.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    0.3448    2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    0.5962    3.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    0.2543    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655    0.4548    0.8832 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    0.0047   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -0.0883   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763   -0.1478   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596   -0.4058   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -0.9022   -2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.1677   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    0.8652   -3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    0.0261   -3.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -0.9830   -3.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -0.0781    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229    1.4929   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374   -0.1335   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6092   -1.6977    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -2.1457    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739   -1.5920   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7975    0.5232    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989    1.8851    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340    1.0112    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    0.4839    4.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529    0.7068    3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210   -1.0851   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579    0.3211   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337    0.6514   -2.3117 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  7  2  1  0
 26 16  1  0
 29  3  1  0
 14  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 18 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
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      -0.829  -0.038  -3.133  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.855  -0.050  -1.654  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.340  -0.118  -0.967  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.271  -0.127   0.410  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.958  -0.069   1.067  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.146  -0.001   0.368  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.090   0.008  -1.022  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.338   0.080  -1.731  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.372  -0.136  -2.964  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.609   0.405  -1.045  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.615  -0.027   0.394  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.137  -1.457   0.433  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.603   0.886   1.129  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.369   0.057   1.012  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.345  -0.190   1.293  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.713  -0.056   1.073  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.412   0.190   2.236  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.757   0.290   3.525  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.512   0.160   3.670  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.776   0.345   2.167  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.553   0.596   3.300  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.414   0.254   0.962  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       7.165   0.455   0.883  0.00  0.00          Cl+0
HETATM   24  C   UNK     0       4.741   0.005  -0.248  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.411  -0.088  -1.536  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.376  -0.148  -0.158  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.760  -0.406  -1.448  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.516  -0.902  -2.293  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.445  -0.168  -1.844  0.00  0.00           O+0
HETATM   30  H   UNK     0      -1.345   0.865  -3.559  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.214   0.026  -3.507  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.252  -0.983  -3.508  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.964  -0.078   2.136  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.823   1.493  -1.080  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.437  -0.134  -1.569  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.609  -1.698   1.408  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.279  -2.146   0.204  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.874  -1.592  -0.385  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.798   0.523   2.149  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.099   1.885   1.186  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.534   1.011   0.522  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.347   0.484   4.405  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.553   0.707   3.227  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.721  -1.085  -1.890  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.458   0.321  -1.304  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.134   0.651  -2.312  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3    7                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   34   35                                             
CONECT   11   10   12   13   14                                             
CONECT   12   11   36   37   38                                             
CONECT   13   11   39   40   41                                             
CONECT   14   11    6                                                       
CONECT   15    4   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19   42                                                  
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20   43                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   44   45   46                                             
CONECT   26   24   27   16                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    3                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    5                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   18                                                            
CONECT   43   21                                                            
CONECT   44   25                                                            
CONECT   45   25                                                            
CONECT   46   25                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
   -0.8287   -0.0384   -3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -0.0500   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.1182   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.1268    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -0.0689    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -0.0010    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    0.0084   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    0.0796   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.1363   -2.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095    0.4049   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -0.0269    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373   -1.4569    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026    0.8855    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    0.0568    1.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -0.1904    1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -0.0563    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    0.1898    2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    0.2902    3.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    0.1601    3.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    0.3448    2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    0.5962    3.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    0.2543    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655    0.4548    0.8832 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    0.0047   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -0.0883   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763   -0.1478   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596   -0.4058   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -0.9022   -2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.1677   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    0.8652   -3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    0.0261   -3.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -0.9830   -3.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -0.0781    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229    1.4929   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374   -0.1335   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6092   -1.6977    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -2.1457    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739   -1.5920   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7975    0.5232    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989    1.8851    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340    1.0112    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    0.4839    4.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529    0.7068    3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210   -1.0851   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579    0.3211   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337    0.6514   -2.3117 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  7  2  1  0
 26 16  1  0
 29  3  1  0
 14  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 18 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₁₇ClO₇

Average Mass

416.8100 Da

Monoisotopic Mass

416.06628 Da

IUPAC Name

6-chloro-5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0^{3,8}.0^{13,18}]nonadeca-1(19),3,5,7,11,13(18)-hexaene-4-carbaldehyde

Traditional Name

6-chloro-5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0^{3,8}.0^{13,18}]nonadeca-1(19),3,5,7,11,13(18)-hexaene-4-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC1=C2C(OC3=C(OC2=O)C(C)=C2C(=O)CC(C)(C)OC2=C3)=C(C=O)C(O)=C1Cl

InChI Identifier

InChI=1S/C21H17ClO7/c1-8-15-19(10(7-23)17(25)16(8)22)27-13-5-12-14(9(2)18(13)28-20(15)26)11(24)6-21(3,4)29-12/h5,7,25H,6H2,1-4H3

InChI Key

LBLDXSZDCOFIAT-UHFFFAOYSA-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
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
Chaetomium	NPAtlas	19663417
Ovatospora brasiliensis	Fungi	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Chaetomium brasiliense	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Chromone
Diaryl ether
Aryl alkyl ketone
Aryl ketone
1,4-dioxepine
Alkyl aryl ether
Aryl-aldehyde
Dioxepine
Aryl chloride
Aryl halide
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Ether
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organohalogen compound
Organochloride
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotetracyclic compound (CHEBI:68726 )
organochlorine compound (CHEBI:68726 )
phenols (CHEBI:68726 )
aldehyde (CHEBI:68726 )
depsidones (CHEBI:68726 )

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	3.78	ALOGPS
logP	4.69	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	5.42	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	105.56 m³·mol⁻¹	ChemAxon
Polarizability	41.93 Å³	ChemAxon
Number of Rings	4	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

NPA004640

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048008

Chemspider ID

24654423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44254338

PDB ID

Not Available

ChEBI ID

68726

Good Scents ID

Not Available

References

General References

Khumkomkhet P, Kanokmedhakul S, Kanokmedhakul K, Hahnvajanawong C, Soytong K: Antimalarial and cytotoxic depsidones from the fungus Chaetomium brasiliense. J Nat Prod. 2009 Aug;72(8):1487-91. doi: 10.1021/np9003189. [PubMed:19663417 ]

Showing NP-Card for Mollicellin M (NP0008665)

MOL for NP0008665 (Mollicellin M)

3D MOL for NP0008665 (Mollicellin M)

3D SDF for NP0008665 (Mollicellin M)

3D-SDF for NP0008665 (Mollicellin M)

PDB for NP0008665 (Mollicellin M)

3D PDB for NP0008665 (Mollicellin M)

SMILES for NP0008665 (Mollicellin M)

INCHI for NP0008665 (Mollicellin M)

Structure for NP0008665 (Mollicellin M)

3D Structure for NP0008665 (Mollicellin M)