NP-MRD: Showing NP-Card for 7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one (NP0004626)

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Record Information

Version

2.0

Created at

2020-12-09 02:03:58 UTC

Updated at

2024-09-03 04:21:22 UTC

NP-MRD ID

NP0004626

Natural Product DOI

https://doi.org/10.57994/2460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one

Provided By

NPAtlas

Description

(R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydroisochromen-1-one 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. 7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one is found in Geotrichum sp. 7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one was first documented in 2003 (PMID: 12762815). Based on a literature review very few articles have been published on (R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydroisochromen-1-one (PMID: 36137261).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118083D          

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M  END

     RDKit          3D

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  Mrv1652306242118083D          

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  7 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C2C(=O)O[C@]([H])(C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H])C([H])([H])C2=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h3,5,11,13,19-20H,4,6-10H2,1-2H3/b5-3+/t13-/m1/s1

> <INCHI_KEY>
RNIKQZXKWIZFHL-MASHWEEQSA-N

> <FORMULA>
C18H24O4

> <MOLECULAR_WEIGHT>
304.386

> <EXACT_MASS>
304.167459253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.2131392614015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydro-1H-2-benzopyran-1-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.617489785333335

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.61921304759913

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.865147109011332

> <JCHEM_PKA_STRONGEST_BASIC>
-3.998168782158296

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
88.06129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydro-2-benzopyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -7.6603    1.5456   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2690    1.3633   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8288    0.1664    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.0329    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -0.9680   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -1.0579    0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6274    0.3087    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    0.2336   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    1.3753    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.3900    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    2.5583    0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    0.2212   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.2059   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    0.1173    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163    0.1067    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520   -1.1011    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.9292   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -2.1367   -0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.8872   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -2.1026   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -3.1810   -1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -2.0468   -0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2373    0.6207   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409    2.2925   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809    1.9707   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996    2.2317   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5330   -0.6615    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    1.0100    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -0.3617    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016   -0.6079   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -1.9457   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.3565    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.8835    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016    0.8751   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    2.2737    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129    2.6904    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -0.6501   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    1.1565   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644    0.8991    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.8591    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6774   -0.0053    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    1.0402    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4191   -1.6223    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -1.8589    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771   -0.8607   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -2.3691   -1.0186 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22  6  1  0
 19  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  1
  7 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 18 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      -7.660   1.546  -0.709  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.269   1.363  -0.272  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.829   0.166   0.118  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.427   0.033   0.548  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.706  -0.968  -0.342  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.265  -1.058   0.152  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.627   0.309   0.050  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.155   0.234  -0.069  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.580   1.375   0.193  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.947   1.390   0.104  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.632   2.558   0.375  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.619   0.221  -0.261  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.090   0.206  -0.356  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.711   0.117   1.038  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.216   0.107   0.857  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.552  -1.101   0.020  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.916  -0.929  -0.527  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.474  -2.137  -0.894  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.526  -0.887  -0.421  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.248  -2.103  -0.703  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.330  -3.181  -1.037  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.613  -2.047  -0.597  0.00  0.00           O+0
HETATM   23  H   UNK     0      -8.237   0.621  -0.673  0.00  0.00           H+0
HETATM   24  H   UNK     0      -8.141   2.293  -0.045  0.00  0.00           H+0
HETATM   25  H   UNK     0      -7.681   1.971  -1.749  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.600   2.232  -0.272  0.00  0.00           H+0
HETATM   27  H   UNK     0      -6.533  -0.662   0.100  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.912   1.010   0.493  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.396  -0.362   1.595  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.702  -0.608  -1.395  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.190  -1.946  -0.303  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.277  -1.357   1.222  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.922   0.884   0.960  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.002   0.875  -0.838  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.062   2.274   0.474  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.613   2.690   0.337  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.413  -0.650  -0.966  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.388   1.157  -0.852  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.364   0.899   1.709  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.394  -0.859   1.496  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.677  -0.005   1.880  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.536   1.040   0.371  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.419  -1.622   0.482  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.733  -1.859   0.008  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.777  -0.861  -1.036  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.421  -2.369  -1.019  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3   26                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5   28   29                                             
CONECT    5    4    6   30   31                                             
CONECT    6    5    7   22   32                                             
CONECT    7    6    8   33   34                                             
CONECT    8    7    9   19                                                  
CONECT    9    8   10   35                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   36                                                       
CONECT   12   10   13   17                                                  
CONECT   13   12   14   37   38                                             
CONECT   14   13   15   39   40                                             
CONECT   15   14   16   41   42                                             
CONECT   16   15   43   44   45                                             
CONECT   17   12   18   19                                                  
CONECT   18   17   46                                                       
CONECT   19   17   20    8                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    6                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   18                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
   -7.6603    1.5456   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2690    1.3633   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8288    0.1664    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.0329    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -0.9680   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -1.0579    0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6274    0.3087    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    0.2336   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    1.3753    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.3900    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    2.5583    0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    0.2212   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.2059   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    0.1173    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163    0.1067    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520   -1.1011    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.9292   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -2.1367   -0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.8872   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -2.1026   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -3.1810   -1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -2.0468   -0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2373    0.6207   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409    2.2925   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809    1.9707   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996    2.2317   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5330   -0.6615    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    1.0100    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -0.3617    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016   -0.6079   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -1.9457   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.3565    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.8835    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016    0.8751   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    2.2737    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129    2.6904    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -0.6501   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    1.1565   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644    0.8991    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.8591    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6774   -0.0053    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    1.0402    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4191   -1.6223    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -1.8589    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771   -0.8607   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -2.3691   -1.0186 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22  6  1  0
 19  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  1
  7 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
M  END

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

Synonyms

Value	Source
7-BDP CPD	MeSH

Chemical Formula

C₁₈H₂₄O₄

Average Mass

304.3860 Da

Monoisotopic Mass

304.16746 Da

IUPAC Name

(3R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydro-1H-2-benzopyran-1-one

Traditional Name

(3R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydro-2-benzopyran-1-one

CAS Registry Number

Not Available

SMILES

CCCCC1=C(O)C=C2C[C@@H](CC\C=C\C)OC(=O)C2=C1O

InChI Identifier

InChI=1S/C18H24O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h3,5,11,13,19-20H,4,6-10H2,1-2H3/b5-3+/t13-/m1/s1

InChI Key

RNIKQZXKWIZFHL-MASHWEEQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3CN, experimental)	s_kali03@wwu.de	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	s_kali03@wwu.de	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3CN, experimental)	s_kali03@wwu.de	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3CN, experimental)	s_kali03@wwu.de	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3CN, experimental)	s_kali03@wwu.de	Not Available	Not Available	2024-05-11	View Spectrum

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
Geotrichum sp.	NPAtlas	12762815
mangiferae		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.45	ALOGPS
logP	5.62	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.87	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.06 m³·mol⁻¹	ChemAxon
Polarizability	35.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016552

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9241822

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65537

Good Scents ID

Not Available

References

General References

Kongsaeree P, Prabpai S, Sriubolmas N, Vongvein C, Wiyakrutta S: Antimalarial dihydroisocoumarins produced by Geotrichum sp., an endophytic fungus of Crassocephalum crepidioides. J Nat Prod. 2003 May;66(5):709-11. doi: 10.1021/np0205598. [PubMed:12762815 ]
Atanasoff-Kardjalieff AK, Seidl B, Steinert K, Daniliuc CG, Schuhmacher R, Humpf HU, Kalinina S, Studt-Reinhold L: Biosynthesis of the Isocoumarin Derivatives Fusamarins is Mediated by the PKS8 Gene Cluster in Fusarium. Chembiochem. 2023 Mar 14;24(6):e202200342. doi: 10.1002/cbic.202200342. Epub 2022 Oct 18. [PubMed:36137261 ]

Showing NP-Card for 7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one (NP0004626)

MOL for NP0004626 (7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one)

3D MOL for NP0004626 (7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one)

3D SDF for NP0004626 (7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one)

3D-SDF for NP0004626 (7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one)

PDB for NP0004626 (7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one)

3D PDB for NP0004626 (7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one)

SMILES for NP0004626 (7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one)

INCHI for NP0004626 (7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one)

Structure for NP0004626 (7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one)

3D Structure for NP0004626 (7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one)