NP-MRD: Showing NP-Card for culcitiolide H (NP0042801)

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Record Information

Version

2.0

Created at

2021-06-21 00:22:39 UTC

Updated at

2021-06-30 00:18:06 UTC

NP-MRD ID

NP0042801

Secondary Accession Numbers

None

Natural Product Identification

Common Name

culcitiolide H

Provided By

JEOL Database JEOL Logo

Description

culcitiolide H is found in Senecio culcitioides. culcitiolide H was first documented in 2013 (Mitsui, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102223D          

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M  END

     RDKit          3D

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  Mrv1652306212102223D          

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 25 26  1  1  0  0  0
 15  9  1  0  0  0  0
  8  7  1  0  0  0  0
 23 25  1  0  0  0  0
  7  5  1  0  0  0  0
 17 19  1  0  0  0  0
  5  4  1  0  0  0  0
 17 25  1  0  0  0  0
  5  6  2  0  0  0  0
  4  2  2  3  0  0  0
 21 22  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  6  0  0  0
  8 34  1  6  0  0  0
 16 38  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 18 39  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
  4 33  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  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
M  END
> <DATABASE_ID>
NP0042801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])=C3OC(=O)C(=C3[C@@]([H])(OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-10(2)8-15(22)26-17-16-12(4)18(23)25-13(16)9-20(24)14(21)7-6-11(3)19(17,20)5/h8-9,11,17,24H,6-7H2,1-5H3/t11-,17+,19-,20+/m0/s1

> <INCHI_KEY>
KURJGUWPUHGLBX-VNPBSUJTSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.406

> <EXACT_MASS>
360.157288493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73930432567984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-2H,4H,4aH,5H,6H,7H,8H,8aH-naphtho[2,3-b]furan-4-yl 3-methylbut-2-enoate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.820802968666668

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.114451481190173

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.08476963354148

> <JCHEM_PKA_STRONGEST_BASIC>
-4.07392097679129

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
95.6717

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4H,5H,6H,7H-naphtho[2,3-b]furan-4-yl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.7255   -3.9065    3.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -3.3332    2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846   -3.8062    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -2.4811    2.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -1.7961    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -1.6824    0.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -1.3018    1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -0.5654    0.6345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8265   -1.1703    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -2.1563   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -3.0200   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297   -2.3147    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.1333    0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -1.4169    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -0.6865    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.3540    2.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    1.1511    2.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5106    0.7118    3.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    2.6304    2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    3.1452    3.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    3.3838    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    3.2483    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    1.7755   -0.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4794    1.7422   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.9715    0.9940 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0406    1.4804    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845   -3.6487    3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -3.5277    4.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -4.9973    3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -3.6277    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -3.3167    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -4.8884    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -2.2236    3.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -0.7016   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -4.0738   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -2.8839   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -2.7930   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    0.6395    3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    1.3298    4.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    2.9964    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    4.4402    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    3.7828    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025    3.7486   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    1.3248   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    0.7234   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    2.2349   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    2.2687   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.9805    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    1.2973    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.5525    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0
 12 14  1  0
 14 15  1  0
 21 19  1  0
 12 13  2  0
 22 23  1  0
 10 11  1  0
 17 16  1  0
 19 20  2  0
 25  8  1  0
 17 18  1  1
  8  9  1  0
 23 24  1  0
 15 16  2  0
 25 26  1  1
 15  9  1  0
  8  7  1  0
 23 25  1  0
  7  5  1  0
 17 19  1  0
  5  4  1  0
 17 25  1  0
  5  6  2  0
  4  2  2  3
 21 22  1  0
  2  1  1  0
  9 10  2  0
  2  3  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  6
  8 34  1  6
 16 38  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 18 39  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
  4 33  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.725  -3.906   3.587  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.176  -3.333   2.307  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.885  -3.806   1.067  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.132  -2.481   2.342  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.513  -1.796   1.183  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.990  -1.682   0.068  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.677  -1.302   1.599  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.456  -0.565   0.635  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.826  -1.170   0.676  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.374  -2.156  -0.027  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.842  -3.020  -1.101  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.730  -2.315   0.527  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.543  -3.133   0.129  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.952  -1.417   1.544  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.785  -0.687   1.604  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.572   0.354   2.414  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.291   1.151   2.348  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.511   0.712   3.465  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.655   2.630   2.590  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.503   3.145   3.702  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.300   3.384   1.459  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.471   3.248   0.198  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.214   1.776  -0.173  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.479   1.742  -1.522  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.495   0.972   0.994  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.041   1.480   1.179  0.00  0.00           C+0
HETATM   27  H   UNK     0      -3.785  -3.649   3.692  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.203  -3.528   4.472  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.631  -4.997   3.587  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.325  -3.628   0.148  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.860  -3.317   0.982  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.049  -4.888   1.118  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.678  -2.224   3.296  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.041  -0.702  -0.368  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.899  -4.074  -0.810  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.418  -2.884  -2.022  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.795  -2.793  -1.323  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.334   0.640   3.135  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.706   1.330   4.200  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.314   2.996   1.312  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.383   4.440   1.736  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.522   3.783   0.318  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.002   3.749  -0.622  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.199   1.325  -0.353  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.335   0.723  -1.889  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.504   2.235  -1.470  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.066   2.269  -2.285  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.471   0.981   2.008  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.563   1.297   0.284  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.007   2.553   1.393  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   30   31   32                                             
CONECT    4    5    2   33                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   25    9    7   34                                             
CONECT    9    8   15   10                                                  
CONECT   10   12   11    9                                                  
CONECT   11   10   35   36   37                                             
CONECT   12   10   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16    9                                                  
CONECT   16   17   15   38                                                  
CONECT   17   16   18   19   25                                             
CONECT   18   17   39                                                       
CONECT   19   21   20   17                                                  
CONECT   20   19                                                            
CONECT   21   19   22   40   41                                             
CONECT   22   23   21   42   43                                             
CONECT   23   22   24   25   44                                             
CONECT   24   23   45   46   47                                             
CONECT   25    8   26   23   17                                             
CONECT   26   25   48   49   50                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    8                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   16                                                            
CONECT   39   18                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   26                                                            
CONECT   49   26                                                            
CONECT   50   26                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
   -2.7255   -3.9065    3.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -3.3332    2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846   -3.8062    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -2.4811    2.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -1.7961    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -1.6824    0.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -1.3018    1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -0.5654    0.6345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8265   -1.1703    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -2.1563   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -3.0200   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297   -2.3147    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.1333    0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -1.4169    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -0.6865    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.3540    2.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    1.1511    2.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5106    0.7118    3.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    2.6304    2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    3.1452    3.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    3.3838    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    3.2483    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    1.7755   -0.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4794    1.7422   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.9715    0.9940 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0406    1.4804    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845   -3.6487    3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -3.5277    4.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -4.9973    3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -3.6277    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -3.3167    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -4.8884    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -2.2236    3.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -0.7016   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -4.0738   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -2.8839   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -2.7930   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    0.6395    3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    1.3298    4.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    2.9964    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    4.4402    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    3.7828    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025    3.7486   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    1.3248   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    0.7234   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    2.2349   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    2.2687   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.9805    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    1.2973    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.5525    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0
 12 14  1  0
 14 15  1  0
 21 19  1  0
 12 13  2  0
 22 23  1  0
 10 11  1  0
 17 16  1  0
 19 20  2  0
 25  8  1  0
 17 18  1  1
  8  9  1  0
 23 24  1  0
 15 16  2  0
 25 26  1  1
 15  9  1  0
  8  7  1  0
 23 25  1  0
  7  5  1  0
 17 19  1  0
  5  4  1  0
 17 25  1  0
  5  6  2  0
  4  2  2  3
 21 22  1  0
  2  1  1  0
  9 10  2  0
  2  3  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  6
  8 34  1  6
 16 38  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 18 39  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
  4 33  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₆

Average Mass

360.4060 Da

Monoisotopic Mass

360.15729 Da

IUPAC Name

(4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-2H,4H,4aH,5H,6H,7H,8H,8aH-naphtho[2,3-b]furan-4-yl 3-methylbut-2-enoate

Traditional Name

(4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4H,5H,6H,7H-naphtho[2,3-b]furan-4-yl 3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C([H])=C3OC(=O)C(=C3[C@@]([H])(OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C20H24O6/c1-10(2)8-15(22)26-17-16-12(4)18(23)25-13(16)9-20(24)14(21)7-6-11(3)19(17,20)5/h8-9,11,17,24H,6-7H2,1-5H3/t11-,17+,19-,20+/m0/s1

InChI Key

KURJGUWPUHGLBX-VNPBSUJTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Senecio culcitioides	JEOL database	Mitsui, T., et al., Chem. Pharm. Bull. 61, 816 (2013)

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	2.19	ALOGPS
logP	2.82	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.67 m³·mol⁻¹	ChemAxon
Polarizability	37.74 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	No	ChemAxon

External Links

Not Available

References

General References

Mitsui, T., et al. (2013). Mitsui, T., et al., Chem. Pharm. Bull. 61, 816 (2013). Chem. Pharm. Bull..

Showing NP-Card for culcitiolide H (NP0042801)

MOL for NP0042801 (culcitiolide H)

3D MOL for NP0042801 (culcitiolide H)

3D SDF for NP0042801 (culcitiolide H)

3D-SDF for NP0042801 (culcitiolide H)

PDB for NP0042801 (culcitiolide H)

3D PDB for NP0042801 (culcitiolide H)

SMILES for NP0042801 (culcitiolide H)

INCHI for NP0042801 (culcitiolide H)

Structure for NP0042801 (culcitiolide H)

3D Structure for NP0042801 (culcitiolide H)