NP-MRD: Showing NP-Card for heptemerone E (NP0028577)

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Record Information

Version

2.0

Created at

2021-06-19 20:25:45 UTC

Updated at

2021-06-29 23:55:27 UTC

NP-MRD ID

NP0028577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

heptemerone E

Provided By

JEOL Database JEOL Logo

Description

heptemerone E is found in Coprinus heptemerus. heptemerone E was first documented in 2005 (Valdivia, C., et al.). Based on a literature review very few articles have been published on (2S,4R,5R,6R,9R)-2,4-dihydroxy-6,9-dimethyl-5-(propan-2-yl)-15-oxatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]Hexadeca-1(16),13-diene-3,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122253D          

 51 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122253D          

 51 54  0  0  0  0            999 V2000
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    2.2541    0.1455   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -1.2948   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -0.8463    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    0.1310    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 16 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 19  1  0  0  0  0
 24 25  1  1  0  0  0
 24  9  1  0  0  0  0
 22 23  1  0  0  0  0
 11  9  1  0  0  0  0
 23 24  1  0  0  0  0
 11 15  2  0  0  0  0
 16 18  1  0  0  0  0
  9  7  1  0  0  0  0
  5  4  1  0  0  0  0
  4 24  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  6  0  0  0
 20 14  1  0  0  0  0
  4  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
 15 14  1  0  0  0  0
  5  6  1  0  0  0  0
 14 13  2  0  0  0  0
  9 10  1  6  0  0  0
 13 12  1  0  0  0  0
  7  8  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 13 37  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
  5 34  1  6  0  0  0
  4 33  1  6  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
  2 29  1  1  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  6 35  1  0  0  0  0
 10 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=O)[C@@]2(O[H])C3=C4C(=C([H])O3)C(=O)C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-10(2)13-15(22)16(23)20(24)17-14-11(9-25-17)12(21)5-6-18(14,3)7-8-19(13,20)4/h9-10,13,15,22,24H,5-8H2,1-4H3/t13-,15+,18-,19+,20+/m0/s1

> <INCHI_KEY>
GTMCLZNDMPCRDS-MQLHOLDLSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.2257497160175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R,5R,6R,9R)-2,4-dihydroxy-6,9-dimethyl-5-(propan-2-yl)-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadeca-1(16),13-diene-3,12-dione

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.4329248809999995

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.136874146949328

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.009137078647255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1043197680729624

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
91.5801

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,6R,9R)-2,4-dihydroxy-5-isopropyl-6,9-dimethyl-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadeca-1(16),13-diene-3,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -0.1943   -0.8599   -2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    0.3682   -2.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1962    1.2854   -3.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.1559   -1.3214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1097    2.3817   -0.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5073    2.1528   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    2.6243    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    3.5568    1.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    1.6294    0.9775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6133    2.2930    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    1.2520    2.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    1.9009    3.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    1.3847    4.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    0.4130    4.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.3081    3.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -0.6545    2.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6292    0.0513    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -1.7967    3.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -1.3020    4.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.3787    5.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -0.2750    6.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.3378    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -0.4649   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.4154    0.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0962   -0.4406    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -1.6752   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -1.2540   -3.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -0.6203   -3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    0.0202   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882    0.7384   -4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    1.6782   -4.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    2.1343   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    1.5525   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    3.2598   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    2.9254   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    3.0258    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    1.8108    5.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463    0.8322    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -0.6614    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.5363    3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -2.4391    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -2.4388    3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.7646    5.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -2.1664    5.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -2.0257    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -1.9887    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -1.1730   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.1455   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -1.2948   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -0.8463    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    0.1310    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 16 22  1  0
 20 21  2  0
 20 19  1  0
 24 25  1  1
 24  9  1  0
 22 23  1  0
 11  9  1  0
 23 24  1  0
 11 15  2  0
 16 18  1  0
  9  7  1  0
  5  4  1  0
  4 24  1  0
 18 19  1  0
 16 17  1  6
 20 14  1  0
  4  2  1  0
 15 16  1  0
  2  1  1  0
  2  3  1  0
  5  7  1  0
 15 14  1  0
  5  6  1  0
 14 13  2  0
  9 10  1  6
 13 12  1  0
  7  8  2  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 13 37  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
  5 34  1  6
  4 33  1  6
 17 38  1  0
 17 39  1  0
 17 40  1  0
  2 29  1  1
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 35  1  0
 10 36  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      -0.194  -0.860  -2.964  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.962   0.368  -2.472  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.196   1.285  -3.687  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.261   1.156  -1.321  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.110   2.382  -0.860  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.507   2.153  -0.899  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.677   2.624   0.573  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.117   3.557   1.239  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.383   1.629   0.978  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.613   2.293   0.642  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.488   1.252   2.404  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.269   1.901   3.332  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.049   1.385   4.549  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.009   0.413   4.412  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.284   0.308   3.021  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.284  -0.655   2.438  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.629   0.051   2.178  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.508  -1.797   3.498  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.762  -1.302   4.935  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.657  -0.379   5.435  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.384  -0.275   6.627  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.771  -1.338   1.136  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.394  -0.465  -0.084  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.107   0.415   0.030  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.096  -0.441   0.504  0.00  0.00           C+0
HETATM   26  H   UNK     0      -0.241  -1.675  -2.238  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.634  -1.254  -3.888  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.854  -0.620  -3.172  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.945   0.020  -2.132  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.688   0.738  -4.499  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.249   1.678  -4.072  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.841   2.134  -3.442  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.684   1.553  -1.726  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.867   3.260  -1.468  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.925   2.925  -0.470  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.703   3.026   1.283  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.474   1.811   5.395  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.546   0.832   1.418  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.387  -0.661   1.833  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.015   0.536   3.082  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.341  -2.439   3.187  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.616  -2.439   3.526  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.713  -0.765   5.001  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.814  -2.166   5.606  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.559  -2.026   0.794  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.920  -1.989   1.373  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.267  -1.173  -0.904  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.254   0.146  -0.381  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.258  -1.295  -0.161  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.955  -0.846   1.510  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.028   0.131   0.537  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    4    1    3   29                                             
CONECT    3    2   30   31   32                                             
CONECT    4    5   24    2   33                                             
CONECT    5    4    7    6   34                                             
CONECT    6    5   35                                                       
CONECT    7    9    5    8                                                  
CONECT    8    7                                                            
CONECT    9   24   11    7   10                                             
CONECT   10    9   36                                                       
CONECT   11   12    9   15                                                  
CONECT   12   11   13                                                       
CONECT   13   14   12   37                                                  
CONECT   14   20   15   13                                                  
CONECT   15   11   16   14                                                  
CONECT   16   22   18   17   15                                             
CONECT   17   16   38   39   40                                             
CONECT   18   16   19   41   42                                             
CONECT   19   20   18   43   44                                             
CONECT   20   21   19   14                                                  
CONECT   21   20                                                            
CONECT   22   16   23   45   46                                             
CONECT   23   22   24   47   48                                             
CONECT   24   25    9   23    4                                             
CONECT   25   24   49   50   51                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36   10                                                            
CONECT   37   13                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   25                                                            
CONECT   50   25                                                            
CONECT   51   25                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
   -0.1943   -0.8599   -2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    0.3682   -2.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1962    1.2854   -3.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.1559   -1.3214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1097    2.3817   -0.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5073    2.1528   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    2.6243    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    3.5568    1.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    1.6294    0.9775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6133    2.2930    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    1.2520    2.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    1.9009    3.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    1.3847    4.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    0.4130    4.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.3081    3.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -0.6545    2.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6292    0.0513    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -1.7967    3.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -1.3020    4.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.3787    5.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -0.2750    6.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.3378    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -0.4649   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.4154    0.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0962   -0.4406    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -1.6752   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -1.2540   -3.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -0.6203   -3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    0.0202   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882    0.7384   -4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    1.6782   -4.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    2.1343   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    1.5525   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    3.2598   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    2.9254   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    3.0258    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    1.8108    5.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463    0.8322    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -0.6614    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.5363    3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -2.4391    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -2.4388    3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.7646    5.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -2.1664    5.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -2.0257    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -1.9887    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -1.1730   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.1455   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -1.2948   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -0.8463    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    0.1310    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 16 22  1  0
 20 21  2  0
 20 19  1  0
 24 25  1  1
 24  9  1  0
 22 23  1  0
 11  9  1  0
 23 24  1  0
 11 15  2  0
 16 18  1  0
  9  7  1  0
  5  4  1  0
  4 24  1  0
 18 19  1  0
 16 17  1  6
 20 14  1  0
  4  2  1  0
 15 16  1  0
  2  1  1  0
  2  3  1  0
  5  7  1  0
 15 14  1  0
  5  6  1  0
 14 13  2  0
  9 10  1  6
 13 12  1  0
  7  8  2  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 13 37  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
  5 34  1  6
  4 33  1  6
 17 38  1  0
 17 39  1  0
 17 40  1  0
  2 29  1  1
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 35  1  0
 10 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₅

Average Mass

346.4230 Da

Monoisotopic Mass

346.17802 Da

IUPAC Name

(2S,4R,5R,6R,9R)-2,4-dihydroxy-6,9-dimethyl-5-(propan-2-yl)-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadeca-1(16),13-diene-3,12-dione

Traditional Name

(2S,4R,5R,6R,9R)-2,4-dihydroxy-5-isopropyl-6,9-dimethyl-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadeca-1(16),13-diene-3,12-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=O)[C@@]2(O[H])C3=C4C(=C([H])O3)C(=O)C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H26O5/c1-10(2)13-15(22)16(23)20(24)17-14-11(9-25-17)12(21)5-6-18(14,3)7-8-19(13,20)4/h9-10,13,15,22,24H,5-8H2,1-4H3/t13-,15+,18-,19+,20+/m0/s1

InChI Key

GTMCLZNDMPCRDS-MQLHOLDLSA-N

Experimental Spectra

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

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coprinellus heptemerus	JEOL database	Valdivia, C., et al, Tetrahedron 61, 9527 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Heteroaromatic compound
Tertiary alcohol
Furan
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.39	ALOGPS
logP	2.43	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.01	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.74 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.58 m³·mol⁻¹	ChemAxon
Polarizability	37.23 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9546323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11371406

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Valdivia, C., et al. (2005). Valdivia, C., et al, Tetrahedron 61, 9527 (2005). Tetrahedron.

Showing NP-Card for heptemerone E (NP0028577)

MOL for NP0028577 (heptemerone E)

3D MOL for NP0028577 (heptemerone E)

3D SDF for NP0028577 (heptemerone E)

3D-SDF for NP0028577 (heptemerone E)

PDB for NP0028577 (heptemerone E)

3D PDB for NP0028577 (heptemerone E)

SMILES for NP0028577 (heptemerone E)

INCHI for NP0028577 (heptemerone E)

Structure for NP0028577 (heptemerone E)

3D Structure for NP0028577 (heptemerone E)