NP-MRD: Showing NP-Card for diversolide B (NP0037666)

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Record Information

Version

2.0

Created at

2021-06-20 20:32:21 UTC

Updated at

2021-06-30 00:09:59 UTC

NP-MRD ID

NP0037666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

diversolide B

Provided By

JEOL Database JEOL Logo

Description

Diversolide B belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. diversolide B is found in Ferula diversivittata. diversolide B was first documented in 2008 (Iranshahi, M., et al.). Based on a literature review very few articles have been published on Diversolide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122323D          

 62 64  0  0  0  0            999 V2000
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    0.5160    3.3899   -2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7826    3.8801   -1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122323D          

 62 64  0  0  0  0            999 V2000
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   -0.9506    2.3347    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1544    2.0763    4.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -3.0336    5.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1982   -4.5510    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5633   -1.9637    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -1.2853    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -1.5490   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    0.0549   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.0226   -4.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.4144   -6.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9021   -0.6749   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 21 23  1  0  0  0  0
 18 50  1  6  0  0  0
 32 23  1  0  0  0  0
  8  7  1  0  0  0  0
 18 12  1  0  0  0  0
 23 25  1  6  0  0  0
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 10 11  1  0  0  0  0
 32 19  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  3  2  2  0  0  0  0
 12 13  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  1  1  0  0  0  0
 15 16  2  0  0  0  0
 25 26  1  0  0  0  0
 16 18  1  0  0  0  0
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  9  8  1  0  0  0  0
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 31 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(C(=O)O[C@@]1(C(=O)O[C@@]2([H])[C@]3([H])C(=C([H])C(=O)C3=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O7/c1-8-13(4)23(28)30-17-11-15(6)19-16(26)10-14(5)20(19)22-21(17)25(7,24(29)31-22)32-18(27)9-12(2)3/h8-10,17,20-22H,11H2,1-7H3/b13-8-/t17-,20+,21+,22-,25-/m0/s1

> <INCHI_KEY>
SDQGXNQDYJJFFE-NXVPVDKWSA-N

> <FORMULA>
C25H30O7

> <MOLECULAR_WEIGHT>
442.508

> <EXACT_MASS>
442.199153306

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.221470805845115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-[(3-methylbut-2-enoyl)oxy]-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
4.6748534223333325

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.650122675583084

> <JCHEM_PKA_STRONGEST_BASIC>
-5.340979269580012

> <JCHEM_POLAR_SURFACE_AREA>
95.97000000000003

> <JCHEM_REFRACTIVITY>
119.1417

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-[(3-methylbut-2-enoyl)oxy]-2,7-dioxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
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    0.6209   -0.3672   -6.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  2  0
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 10  9  1  0
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  2  1  1  0
 15 16  2  0
 25 26  1  0
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 26 27  2  0
 13 14  2  0
 28 29  2  3
 18 19  1  0
 29 30  1  0
 16 17  1  0
 29 31  1  0
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 32 62  1  6
 19 51  1  1
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 17 47  1  0
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 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.912   2.943  -2.786  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.516   3.390  -2.761  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.404   3.294  -1.751  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.783   3.880  -1.849  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.134   2.623  -0.450  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.612   2.988   0.613  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.385   1.508  -0.634  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.118   0.695   0.534  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.125   1.262   1.237  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.544   0.665   2.564  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.601   1.493   3.265  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.062  -0.480   3.092  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.502  -1.058   4.403  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.196  -0.533   5.252  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.942  -2.406   4.535  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.171  -2.653   3.469  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.640  -3.894   3.299  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.100  -1.491   2.498  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.477  -1.806   1.034  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.114  -3.030   0.567  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.946  -2.826  -0.492  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.502  -3.725  -1.103  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.145  -1.334  -0.708  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.499  -1.006  -0.058  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.274  -0.893  -2.066  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.343  -1.312  -2.960  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.636  -1.989  -2.706  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.711  -0.746  -4.279  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.176  -1.077  -5.471  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.621  -0.367  -6.723  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.863  -2.140  -5.704  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.081  -0.735   0.013  0.00  0.00           C+0
HETATM   33  H   UNK     0      -1.004   1.999  -3.331  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.517   3.694  -3.304  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.342   2.827  -1.788  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.835   3.886  -3.677  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.916   4.677  -1.110  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.978   4.309  -2.837  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.539   3.108  -1.670  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.974   0.742   1.217  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.977   1.214   0.545  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.951   2.335   1.399  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.075   2.197   2.571  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.412   0.872   3.656  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.154   2.076   4.075  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.133  -3.034   5.390  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.663  -3.646   3.001  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.198  -4.551   2.544  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.699  -4.463   4.233  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.924  -1.105   2.560  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.563  -1.964   0.976  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.542  -1.285   0.998  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.305  -1.549  -0.569  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.749   0.055  -0.157  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.478   0.023  -4.231  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.360   0.414  -6.518  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.236   0.108  -7.213  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.073  -1.077  -7.423  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.837  -1.679  -5.893  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.595  -2.742  -6.580  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.965  -2.842  -4.875  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.902  -0.675  -0.713  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1   36                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   37   38   39                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7   32    9   40                                             
CONECT    9   10    8   41   42                                             
CONECT   10   11    9   12                                                  
CONECT   11   10   43   44   45                                             
CONECT   12   18   10   13                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   46                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   47   48   49                                             
CONECT   18   50   12   16   19                                             
CONECT   19   20   32   18   51                                             
CONECT   20   19   21                                                       
CONECT   21   22   20   23                                                  
CONECT   22   21                                                            
CONECT   23   24   21   32   25                                             
CONECT   24   23   52   53   54                                             
CONECT   25   23   26                                                       
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29   55                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   56   57   58                                             
CONECT   31   29   59   60   61                                             
CONECT   32   23    8   19   62                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   15                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   28                                                            
CONECT   56   30                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   31                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

RDKit          3D

62 64  0  0  0  0  0  0  0  0999 V2000
   -0.9118    2.9427   -2.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    3.3899   -2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    3.2936   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    3.8801   -1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    2.6225   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    2.9878    0.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    1.5085   -0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    0.6952    0.5341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1246    1.2618    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    0.6653    2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013    1.4928    3.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -0.4795    3.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -1.0579    4.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -0.5325    5.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -2.4064    4.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -2.6526    3.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -3.8938    3.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -1.4911    2.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4774   -1.8062    1.0336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1143   -3.0303    0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -2.8263   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -3.7249   -1.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -1.3340   -0.7076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4992   -1.0064   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.8928   -2.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -1.3118   -2.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -1.9887   -2.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -0.7458   -4.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -1.0772   -5.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209   -0.3672   -6.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -2.1404   -5.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -0.7353    0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0037    1.9990   -3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    3.6939   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    2.8272   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    3.8863   -3.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155    4.6772   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    4.3091   -2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    3.1085   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    0.7417    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    1.2135    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    2.3347    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    2.1968    2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    0.8718    3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    2.0763    4.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -3.0336    5.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -3.6458    3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -4.5510    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -4.4625    4.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -1.1049    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -1.9637    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -1.2853    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -1.5490   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    0.0549   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.0226   -4.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.4144   -6.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    0.1076   -7.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -1.0775   -7.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372   -1.6790   -5.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -2.7423   -6.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -2.8424   -4.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -0.6749   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 21 22  2  0
 20 21  1  0
 23 24  1  0
 21 23  1  0
 18 50  1  6
 32 23  1  0
  8  7  1  0
 18 12  1  0
 23 25  1  6
  8 32  1  0
 10 11  1  0
 32 19  1  0
  7  5  1  0
  5  3  1  0
 10  9  1  0
  5  6  2  0
 12 10  2  0
  3  2  2  0
 12 13  1  0
  3  4  1  0
 13 15  1  0
  2  1  1  0
 15 16  2  0
 25 26  1  0
 16 18  1  0
 26 28  1  0
  9  8  1  0
 26 27  2  0
 13 14  2  0
 28 29  2  3
 18 19  1  0
 29 30  1  0
 16 17  1  0
 29 31  1  0
  9 41  1  0
  9 42  1  0
  8 40  1  1
 32 62  1  6
 19 51  1  1
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 28 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₇

Average Mass

442.5080 Da

Monoisotopic Mass

442.19915 Da

IUPAC Name

(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-[(3-methylbut-2-enoyl)oxy]-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-[(3-methylbut-2-enoyl)oxy]-2,7-dioxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]C(C(=O)O[C@@]1(C(=O)O[C@@]2([H])[C@]3([H])C(=C([H])C(=O)C3=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H30O7/c1-8-13(4)23(28)30-17-11-15(6)19-16(26)10-14(5)20(19)22-21(17)25(7,24(29)31-22)32-18(27)9-12(2)3/h8-10,17,20-22H,11H2,1-7H3/b13-8-/t17-,20+,21+,22-,25-/m0/s1

InChI Key

SDQGXNQDYJJFFE-NXVPVDKWSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ferula diversivittata	JEOL database	Iranshahi, M., et al, Phytochem. 69, 2753 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.11	ALOGPS
logP	4.67	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.65	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.14 m³·mol⁻¹	ChemAxon
Polarizability	47.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

102026088

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iranshahi, M., et al. (2008). Iranshahi, M., et al, Phytochem. 69, 2753 (2008). Phytochem..

Showing NP-Card for diversolide B (NP0037666)

MOL for NP0037666 (diversolide B)

3D MOL for NP0037666 (diversolide B)

3D SDF for NP0037666 (diversolide B)

3D-SDF for NP0037666 (diversolide B)

PDB for NP0037666 (diversolide B)

3D PDB for NP0037666 (diversolide B)

SMILES for NP0037666 (diversolide B)

INCHI for NP0037666 (diversolide B)

Structure for NP0037666 (diversolide B)

3D Structure for NP0037666 (diversolide B)