NP-MRD: Showing NP-Card for Paecilocin C (NP0010179)

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Record Information

Version

2.0

Created at

2021-01-05 19:47:25 UTC

Updated at

2021-07-15 17:05:22 UTC

NP-MRD ID

NP0010179

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paecilocin C

Provided By

NPAtlas

Description

Paecilocin C belongs to the class of organic compounds known as isocoumarans. Isocoumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring. Paecilocin C is found in Paecilomyces variotii. Based on a literature review very few articles have been published on Paecilocin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106563D          

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     RDKit          3D

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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 22 16  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 13 43  1  6  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C([H])=C1[H])[C@@](OC([H])([H])[H])(O[C@@]2([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-4-5-6-7-8-9-13-18(21-3)14-11-10-12-15(19)16(14)17(20-2)22-18/h10-12,17,19H,4-9,13H2,1-3H3/t17-,18+/m1/s1

> <INCHI_KEY>
VKMFJAVAGSMZBP-MSOLQXFVSA-N

> <FORMULA>
C18H28O4

> <MOLECULAR_WEIGHT>
308.418

> <EXACT_MASS>
308.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.32716866482038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R)-1,3-dimethoxy-1-octyl-1,3-dihydro-2-benzofuran-4-ol

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.4068374996666675

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.538429176765645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.925968909661648

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
86.81940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
    5.7668   -0.2212    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -1.5828    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -1.7510    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -1.1420   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    0.3244   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    1.1095    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    0.7829    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.0532    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    0.7228    0.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8252    1.4442    1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    2.8050    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -0.6269    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -1.1376    0.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4965   -0.9156    1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993   -2.0743    2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297   -0.3700   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -0.6060   -1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743   -1.7605   -1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    0.3576   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    1.5094   -2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    1.7173   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    0.7818   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140   -0.3032    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    0.1650   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    0.5153    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780   -2.1661    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6157   -2.1041   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274   -1.5205    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -2.8701    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -1.5657   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -1.4633   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    0.7886   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    0.5441   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    1.0964    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    2.1909    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -0.2893    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    1.3726    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    0.2956   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    2.0343   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    3.2787    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    3.0695    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    3.2632    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -2.2311    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888   -2.7598    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -1.7887    3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628   -2.5878    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964   -2.4268   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561    0.2053   -3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319    2.2202   -3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757    2.6164   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  9  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  6
 15 44  1  0
 15 45  1  0
 15 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  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       5.767  -0.221   0.514  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.194  -1.583   0.504  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.732  -1.751   0.634  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.854  -1.142  -0.376  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.838   0.324  -0.535  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.403   1.109   0.649  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.994   0.783   1.097  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.038   1.053   0.025  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.436   0.723   0.506  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.825   1.444   1.603  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.913   2.805   1.403  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.401  -0.627   0.886  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.660  -1.138   0.588  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.497  -0.916   1.694  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.999  -2.074   2.234  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.130  -0.370  -0.581  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.119  -0.606  -1.544  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.874  -1.761  -1.500  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.305   0.358  -2.530  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.534   1.509  -2.555  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.566   1.717  -1.594  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.376   0.782  -0.625  0.00  0.00           C+0
HETATM   23  H   UNK     0       6.814  -0.303   0.959  0.00  0.00           H+0
HETATM   24  H   UNK     0       6.010   0.165  -0.523  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.274   0.515   1.143  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.678  -2.166   1.351  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.616  -2.104  -0.403  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.427  -1.521   1.695  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.547  -2.870   0.584  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.075  -1.566  -1.404  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.777  -1.463  -0.232  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.765   0.789  -0.923  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.081   0.544  -1.350  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.038   1.096   1.527  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.360   2.191   0.319  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.997  -0.289   1.380  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.720   1.373   1.989  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.154   0.296  -0.792  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.061   2.034  -0.432  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.974   3.279   1.099  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.748   3.070   0.692  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.208   3.263   2.371  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.623  -2.231   0.424  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.189  -2.760   2.588  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.542  -1.789   3.180  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.763  -2.588   1.619  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.696  -2.427  -0.765  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.056   0.205  -3.283  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.732   2.220  -3.353  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.976   2.616  -1.627  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3   26   27                                             
CONECT    3    2    4   28   29                                             
CONECT    4    3    5   30   31                                             
CONECT    5    4    6   32   33                                             
CONECT    6    5    7   34   35                                             
CONECT    7    6    8   36   37                                             
CONECT    8    7    9   38   39                                             
CONECT    9    8   10   12   22                                             
CONECT   10    9   11                                                       
CONECT   11   10   40   41   42                                             
CONECT   12    9   13                                                       
CONECT   13   12   14   16   43                                             
CONECT   14   13   15                                                       
CONECT   15   14   44   45   46                                             
CONECT   16   13   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   47                                                       
CONECT   19   17   20   48                                                  
CONECT   20   19   21   49                                                  
CONECT   21   20   22   50                                                  
CONECT   22   21    9   16                                                  
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   13                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

RDKit          3D

50 51  0  0  0  0  0  0  0  0999 V2000
    5.7668   -0.2212    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -1.5828    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -1.7510    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -1.1420   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    0.3244   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    1.1095    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    0.7829    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.0532    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    0.7228    0.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8252    1.4442    1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    2.8050    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -0.6269    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -1.1376    0.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4965   -0.9156    1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993   -2.0743    2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297   -0.3700   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -0.6060   -1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743   -1.7605   -1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    0.3576   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    1.5094   -2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    1.7173   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    0.7818   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140   -0.3032    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    0.1650   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    0.5153    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780   -2.1661    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6157   -2.1041   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274   -1.5205    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -2.8701    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -1.5657   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -1.4633   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    0.7886   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    0.5441   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    1.0964    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    2.1909    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -0.2893    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    1.3726    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    0.2956   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    2.0343   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    3.2787    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    3.0695    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    3.2632    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -2.2311    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888   -2.7598    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -1.7887    3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628   -2.5878    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964   -2.4268   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561    0.2053   -3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319    2.2202   -3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757    2.6164   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  9  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  6
 15 44  1  0
 15 45  1  0
 15 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₈H₂₈O₄

Average Mass

308.4180 Da

Monoisotopic Mass

308.19876 Da

IUPAC Name

(1S,3R)-1,3-dimethoxy-1-octyl-1,3-dihydro-2-benzofuran-4-ol

Traditional Name

(1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCC[C@]1(OC)O[C@@H](OC)C2=C1C=CC=C2O

InChI Identifier

InChI=1S/C18H28O4/c1-4-5-6-7-8-9-13-18(21-3)14-11-10-12-15(19)16(14)17(20-2)22-18/h10-12,17,19H,4-9,13H2,1-3H3/t17-,18+/m1/s1

InChI Key

VKMFJAVAGSMZBP-MSOLQXFVSA-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
Paecilomyces variotii	NPAtlas	21744790

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocoumarans. Isocoumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isocoumarans

Sub Class

Not Available

Direct Parent

Isocoumarans

Alternative Parents

Substituents

Isocoumaran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Benzenoid
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenols (CHEBI:69302 )

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	4.71	ALOGPS
logP	5.41	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.54	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	86.82 m³·mol⁻¹	ChemAxon
Polarizability	35.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009564

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26610755

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53483974

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Paecilocin C (NP0010179)

MOL for NP0010179 (Paecilocin C)

3D MOL for NP0010179 (Paecilocin C)

3D SDF for NP0010179 (Paecilocin C)

3D-SDF for NP0010179 (Paecilocin C)

PDB for NP0010179 (Paecilocin C)

3D PDB for NP0010179 (Paecilocin C)

SMILES for NP0010179 (Paecilocin C)

INCHI for NP0010179 (Paecilocin C)

Structure for NP0010179 (Paecilocin C)

3D Structure for NP0010179 (Paecilocin C)