NP-MRD: Showing NP-Card for (2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal (NP0291547)

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Record Information

Version

1.0

Created at

2022-09-09 22:41:14 UTC

Updated at

2022-09-09 22:41:14 UTC

NP-MRD ID

NP0291547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal

Description

(2E,4E)-6-[(1R,3R,5R,7R,9S)-3-benzoyl-7-[(1E,3R,5R)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. (2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal is found in Hypericum sinaicum. It was first documented in 2022 (PMID: 36115695). Based on a literature review a significant number of articles have been published on (2E,4E)-6-[(1R,3R,5R,7R,9S)-3-benzoyl-7-[(1E,3R,5R)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal (PMID: 36115679) (PMID: 36115691) (PMID: 36115690) (PMID: 36115694) (PMID: 36115693) (PMID: 36115692).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200412D          

 45 48  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 13 66  1  1
 14 67  1  0
 16 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 17 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 24 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 36 85  1  0
 37 86  1  0
 38 87  1  0
 39 88  1  0
 40 89  1  0
 44 90  1  0
 44 91  1  0
 44 92  1  0
 45 93  1  0
 45 94  1  0
 45 95  1  0
M  END


  Mrv1652309102200412D          

 45 48  0  0  1  0            999 V2000
   -1.1211   -6.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -5.3199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1607   -5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -3.9856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6720   -4.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1921   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3429    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    2.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -0.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9070   -1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -2.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -2.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -2.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 43  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 28  1  0  0  0  0
 32 43  1  0  0  0  0
 28 29  2  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 10 41  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 32 41  1  0  0  0  0
 30 32  1  0  0  0  0
 41 42  2  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C[C@@H](C)\C=C\[C@]12C[C@@H]3[C@H](C=C(C)C)[C@](C\C=C(/C)\C(\C)=C\C=O)(C1=O)C(=O)[C@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O5/c1-10-26(4)23-27(5)16-19-38-24-32-31(22-25(2)3)39(34(38)43,20-17-28(6)29(7)18-21-41)36(45)40(35(38)44,37(32,8)9)33(42)30-14-12-11-13-15-30/h11-19,21-22,26-27,31-32H,10,20,23-24H2,1-9H3/b19-16+,28-17+,29-18+/t26-,27+,31+,32-,38+,39-,40+/m1/s1

> <INCHI_KEY>
DRBMJJASDPWRHG-JISNUKOHSA-N

> <FORMULA>
C40H50O5

> <MOLECULAR_WEIGHT>
610.835

> <EXACT_MASS>
610.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.45664969786097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-6-[(1R,3R,5R,7R,9S)-3-benzoyl-7-[(1E,3R,5R)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal

> <JCHEM_LOGP>
9.658863053666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.073242722531639

> <JCHEM_POLAR_SURFACE_AREA>
85.35

> <JCHEM_REFRACTIVITY>
183.90219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-6-[(1R,3R,5R,7R,9S)-3-benzoyl-7-[(1E,3R,5R)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.093 -12.421   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.334 -10.900   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.138  -9.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.300 -10.482   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.380  -8.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.184  -7.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.254  -7.991   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.425  -5.919   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.914  -4.833   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.590  -3.096   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.217  -3.793   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.056  -2.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.056  -0.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.359  -0.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.693   1.547   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.452   2.576   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.158   2.023   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.429  -0.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.507   1.432   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.774   2.394   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.582   3.922   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.163   4.519   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.809   4.852   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.617   6.380   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.228   4.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.456   5.185   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.875   4.588   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.590  -1.701   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.286  -1.791   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.802  -0.923   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.166  -0.060   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.802  -2.318   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.426  -2.873   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.449  -4.205   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.376  -1.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.778  -0.200   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.709   1.027   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.237   0.835   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.834  -0.584   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.904  -1.811   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.963  -3.793   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.565  -5.350   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.429  -3.016   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.708  -4.923   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.043  -4.793   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   28   41                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   28   30                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   18   10   29                                                  
CONECT   29   28                                                            
CONECT   30   18   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   41   43                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   32   10   42                                                  
CONECT   42   41                                                            
CONECT   43   32   12   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₀O₅

Average Mass

610.8350 Da

Monoisotopic Mass

610.36582 Da

IUPAC Name

(2E,4E)-6-[(1R,3R,5R,7R,9S)-3-benzoyl-7-[(1E,3R,5R)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal

Traditional Name

(2E,4E)-6-[(1R,3R,5R,7R,9S)-3-benzoyl-7-[(1E,3R,5R)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C[C@@H](C)\C=C\[C@]12C[C@@H]3[C@H](C=C(C)C)[C@](C\C=C(/C)\C(\C)=C\C=O)(C1=O)C(=O)[C@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C

InChI Identifier

InChI=1S/C40H50O5/c1-10-26(4)23-27(5)16-19-38-24-32-31(22-25(2)3)39(34(38)43,20-17-28(6)29(7)18-21-41)36(45)40(35(38)44,37(32,8)9)33(42)30-14-12-11-13-15-30/h11-19,21-22,26-27,31-32H,10,20,23-24H2,1-9H3/b19-16+,28-17+,29-18+/t26-,27+,31+,32-,38+,39-,40+/m1/s1

InChI Key

DRBMJJASDPWRHG-JISNUKOHSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Hypericum sinaicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Adamantanone
Monoterpenoid
Aromatic monoterpenoid
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Enal
Alpha,beta-unsaturated aldehyde
Organic oxide
Hydrocarbon derivative
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	9.66	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	85.35 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	183.9 m³·mol⁻¹	ChemAxon
Polarizability	69.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162888330

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sharma S, Zaher S, Rodrigues PRS, Davies LC, Edkins S, Strang A, Chakraborty M, Watkins WJ, Andrews R, Parkinson E, Angelopoulos N, Moet L, Shepherd F, Davies KMM, White D, Oram S, Siddall K, Keeping V, Simpson K, Faggian F, Bray M, Bertorelli C, Bell S, Collis RE, McLaren JE, Labeta M, O'Donnell VB, Ghazal P: mSep: investigating physiological and immune-metabolic biomarkers in septic and healthy pregnant women to predict feto-maternal immune health - a prospective observational cohort study protocol. BMJ Open. 2022 Sep 17;12(9):e066382. doi: 10.1136/bmjopen-2022-066382. [PubMed:36115679 ]
Hosokawa K, Nakao S: Somatic mutations and clonal expansions in paroxysmal nocturnal hemoglobinuria. Semin Hematol. 2022 Jul;59(3):143-149. doi: 10.1053/j.seminhematol.2022.08.004. Epub 2022 Aug 22. [PubMed:36115691 ]
Durrani J, Groarke EM: Clonality in immune aplastic anemia: Mechanisms of immune escape or malignant transformation. Semin Hematol. 2022 Jul;59(3):137-142. doi: 10.1053/j.seminhematol.2022.08.001. Epub 2022 Aug 12. [PubMed:36115690 ]
eBioMedicine: The dynamics of the immune system and gut in the pathophysiology of multiple sclerosis. EBioMedicine. 2022 Sep;83:104273. doi: 10.1016/j.ebiom.2022.104273. [PubMed:36115695 ]
Lundgren S, Keranen M, Wartiovaara-Kautto U, Myllymaki M: Somatic compensation of inherited bone marrow failure. Semin Hematol. 2022 Jul;59(3):167-173. doi: 10.1053/j.seminhematol.2022.07.002. Epub 2022 Aug 3. [PubMed:36115694 ]
Alcedo PE, Gutierrez-Rodrigues F, Patel BA: Somatic mutations in VEXAS Syndrome and Erdheim-Chester disease: Inflammatory myeloid diseases. Semin Hematol. 2022 Jul;59(3):156-166. doi: 10.1053/j.seminhematol.2022.07.003. Epub 2022 Aug 3. [PubMed:36115693 ]
Todisco G, Moura PL, Hellstrom-Lindberg E: Clinical manifestations of clonal hematopoiesis: What has SF3B1-mutant MDS taught us? Semin Hematol. 2022 Jul;59(3):150-155. doi: 10.1053/j.seminhematol.2022.08.002. Epub 2022 Aug 11. [PubMed:36115692 ]
Mangat C, Rich J, Sanghavi D, Schmidt R, Milosavljevic N, Linh T, Bansal P: Parents' perspective on COVID-19 vaccine in children 6 months through 4 years: a cross-sectional study from Northwest Wisconsin. BMJ Open. 2022 Sep 17;12(9):e065453. doi: 10.1136/bmjopen-2022-065453. [PubMed:36115680 ]
Bedford LE, Tang EHM, Dong W, Wong CKH, Tse ETY, Ng APP, Cheung BMY, Wu T, Yu EYT, Lam CLK: Who reports insufficient and disturbed sleep? Results from a representative population-based health survey in Hong Kong. BMJ Open. 2022 Sep 17;12(9):e058169. doi: 10.1136/bmjopen-2021-058169. [PubMed:36115682 ]
Shiota S, Kitagawa T, Goto N, Fujisita H, Tamekuni Y, Nakayama S, Mio N, Kanai K, Naka M, Yamaguchi M, Mochizuki M, Ochikubo H, Hidaka T, Yasunobu Y, Nakano Y, Kihara Y, Kimura H: Development and appropriateness of a scoring method for International Classification of Functioning, Disabilities, and Health assessment in older patients with heart failure: a Delphi survey of expert panel in Japan. BMJ Open. 2022 Sep 17;12(9):e060609. doi: 10.1136/bmjopen-2021-060609. [PubMed:36115681 ]
Kawakami T, Nakazawa H, Ishida F: Somatic mutations in acquired pure red cell aplasia. Semin Hematol. 2022 Jul;59(3):131-136. doi: 10.1053/j.seminhematol.2022.07.001. Epub 2022 Jul 16. [PubMed:36115689 ]
Savola P, Bhattacharya D, Huuhtanen J: The spectrum of somatic mutations in large granular lymphocyte leukemia, rheumatoid arthritis, and Felty's syndrome. Semin Hematol. 2022 Jul;59(3):123-130. doi: 10.1053/j.seminhematol.2022.07.004. Epub 2022 Aug 3. [PubMed:36115688 ]
Mustjoki S: Somatic mutations in "benign" blood diseases. Semin Hematol. 2022 Jul;59(3):121-122. doi: 10.1053/j.seminhematol.2022.08.003. [PubMed:36115687 ]
Campbell JW: Dysplasias in the Child's Spine. Neurosurg Clin N Am. 2022 Jan;33(1S):e1-e10. doi: 10.1016/j.nec.2022.02.001. Epub 2022 Aug 6. [PubMed:36115686 ]
Yamazaki M, Yagi T, Tominaga M, Minato K, Ishikawa H: Role of intratumoral and peritumoral CT radiomics for the prediction of EGFR gene mutation in primary lung cancer. Br J Radiol. 2022 Dec 1;95(1140):20220374. doi: 10.1259/bjr.20220374. Epub 2022 Sep 26. [PubMed:36115683 ]
LOTUS database [Link]

Showing NP-Card for (2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal (NP0291547)

MOL for NP0291547 ((2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal)

3D MOL for NP0291547 ((2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal)

3D SDF for NP0291547 ((2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal)

3D-SDF for NP0291547 ((2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal)

PDB for NP0291547 ((2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal)

3D PDB for NP0291547 ((2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal)

SMILES for NP0291547 ((2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal)

INCHI for NP0291547 ((2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal)

Structure for NP0291547 ((2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal)

3D Structure for NP0291547 ((2e,4e)-6-[(1r,3r,5r,7r,9s)-3-benzoyl-7-[(1e,3r,5r)-3,5-dimethylhept-1-en-1-yl]-4,4-dimethyl-9-(2-methylprop-1-en-1-yl)-2,8,10-trioxoadamantan-1-yl]-3,4-dimethylhexa-2,4-dienal)