NP-MRD: Showing NP-Card for hastifolin G (NP0039827)

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Record Information

Version

2.0

Created at

2021-06-20 22:08:49 UTC

Updated at

2021-06-30 00:13:22 UTC

NP-MRD ID

NP0039827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hastifolin G

Provided By

JEOL Database JEOL Logo

Description

hastifolin G is found in Scutellaria hastifolia. hastifolin G was first documented in 2010 (Raccuglia, R. A.-P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100083D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100083D          

 70 74  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0039827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@@]1(O[C@@]3(C([H])([H])OC(=O)C3([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O5/c1-20-9-8-12-22-26(2)15-16-29(18-25(31)32-19-29)34-27(26,3)17-23(28(20,22)4)33-24(30)14-13-21-10-6-5-7-11-21/h5-7,10-11,13-14,22-23H,1,8-9,12,15-19H2,2-4H3/b14-13+/t22-,23+,26+,27+,28+,29+/m1/s1

> <INCHI_KEY>
RTQDZNDSWVKNCD-LCADIAROSA-N

> <FORMULA>
C29H36O5

> <MOLECULAR_WEIGHT>
464.602

> <EXACT_MASS>
464.256274259

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.76146513369611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4aS,6S,6aR,10aS,10bS)-4a,6a,10b-trimethyl-7-methylidene-5'-oxo-dodecahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.560462704666666

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.230739282506517

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
129.8857

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aS,6S,6aR,10aS,10bS)-4a,6a,10b-trimethyl-7-methylidene-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
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    2.1097    2.7962   -6.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -0.9674    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -1.9942    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -1.6782    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  1
 21 20  1  0
  9 10  1  0
 20 18  1  0
 10 11  1  0
 11 12  1  0
  7 18  1  0
  2 33  1  0
  6  5  1  0
  6 33  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 11 16  1  0
 21 22  1  0
  7  9  1  0
 22 23  1  0
 18 17  1  0
 23 24  2  0
  4  3  1  0
 23 25  1  0
  6 43  1  1
 25 26  2  0
  4  5  1  0
 26 27  1  0
  7  8  1  6
 27 28  2  0
  3  2  1  0
 28 29  1  0
 33 34  1  6
 29 30  2  0
  6  7  1  0
 30 31  1  0
  2  1  2  3
 31 32  2  0
 32 27  1  0
 11 17  1  6
 33 21  1  0
 14 15  2  0
  4 39  1  0
  4 40  1  0
  3 37  1  0
  3 38  1  0
  5 41  1  0
  5 42  1  0
 21 60  1  1
 20 58  1  0
 20 59  1  0
  9 47  1  0
  9 48  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
  1 35  1  0
  1 36  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 16 53  1  0
 16 54  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  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       1.938   2.277   1.018  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.696   1.170   1.741  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.400   0.953   3.074  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.427   0.673   4.225  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.279  -0.293   3.883  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.363   0.100   2.538  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.825  -0.429   2.225  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.682   0.833   1.827  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.557  -1.064   3.433  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.986  -1.491   3.077  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.138  -2.191   1.703  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.211  -3.714   1.841  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.571  -4.038   2.129  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.362  -3.014   1.707  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.579  -3.014   1.780  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.528  -1.923   1.122  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.197  -1.774   0.702  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.835  -1.467   1.077  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.158  -2.806   1.449  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.173  -0.868  -0.198  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.063   0.198   0.007  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.869   0.090  -1.100  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.515   0.716  -2.249  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.503   1.355  -2.447  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.591   0.491  -3.234  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.478   0.991  -4.474  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.499   0.836  -5.518  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.253  -0.336  -5.666  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.196  -0.451  -6.692  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.387   0.601  -7.586  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.633   1.765  -7.459  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.690   1.879  -6.434  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.700   0.043   1.357  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.607  -1.218   1.226  0.00  0.00           C+0
HETATM   35  H   UNK     0       1.450   2.482   0.072  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.645   3.029   1.358  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.012   1.824   3.341  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.102   0.117   2.982  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.981   0.292   5.091  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.987   1.629   4.541  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.444  -0.223   4.702  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.631  -1.328   3.872  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.544   1.179   2.687  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.859   1.466   2.705  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.196   1.466   1.083  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.660   0.577   1.409  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.006  -1.932   3.814  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.614  -0.353   4.266  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.390  -2.117   3.883  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.605  -0.585   3.099  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.607  -4.094   2.670  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.907  -4.236   0.927  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.543  -2.016   0.030  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.924  -0.942   1.398  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.029  -3.440   0.564  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.199  -2.688   1.944  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.741  -3.401   2.148  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.952  -0.404  -0.820  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.798  -1.681  -0.836  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.508   1.198  -0.023  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.456  -0.070  -2.901  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.600   1.572  -4.751  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.109  -1.180  -4.996  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.776  -1.364  -6.796  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.119   0.510  -8.384  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.775   2.584  -8.159  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.110   2.796  -6.354  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.559  -0.967   0.738  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.176  -1.994   0.589  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.861  -1.678   2.184  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2   33    3    1                                                  
CONECT    3    4    2   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    6    4   41   42                                             
CONECT    6    5   33   43    7                                             
CONECT    7   18    9    8    6                                             
CONECT    8    7   44   45   46                                             
CONECT    9   10    7   47   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   12   16   17                                             
CONECT   12   11   13   51   52                                             
CONECT   13   12   14                                                       
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   11   53   54                                             
CONECT   17   18   11                                                       
CONECT   18   19   20    7   17                                             
CONECT   19   18   55   56   57                                             
CONECT   20   21   18   58   59                                             
CONECT   21   20   22   33   60                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   61                                                  
CONECT   26   25   27   62                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   63                                                  
CONECT   29   28   30   64                                                  
CONECT   30   29   31   65                                                  
CONECT   31   30   32   66                                                  
CONECT   32   31   27   67                                                  
CONECT   33    2    6   34   21                                             
CONECT   34   33   68   69   70                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END

RDKit          3D

70 74  0  0  0  0  0  0  0  0999 V2000
    1.9378    2.2768    1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    1.1698    1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    0.9531    3.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.6733    4.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -0.2927    3.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    0.0995    2.5384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8253   -0.4287    2.2250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6820    0.8326    1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -1.0644    3.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858   -1.4907    3.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -2.1906    1.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2107   -3.7140    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711   -4.0377    2.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   -3.0140    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5793   -3.0138    1.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278   -1.9232    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -1.7735    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -1.4673    1.0772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1581   -2.8060    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.8682   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    0.1984    0.0068 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8693    0.0899   -1.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    0.7158   -2.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.3553   -2.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    0.4907   -3.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    0.9908   -4.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.8361   -5.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -0.3360   -5.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -0.4505   -6.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    0.6007   -7.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    1.7646   -7.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    1.8791   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    0.0427    1.3575 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6067   -1.2180    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    2.4820    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    3.0287    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    1.8236    3.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    0.1168    2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    0.2921    5.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    1.6287    4.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -0.2231    4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -1.3281    3.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    1.1787    2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    1.4658    2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    1.4657    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    0.5768    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -1.9316    3.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -0.3526    4.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -2.1167    3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   -0.5848    3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068   -4.0938    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070   -4.2356    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433   -2.0160    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237   -0.9423    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -3.4398    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -2.6878    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -3.4013    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -0.4042   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -1.6805   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    1.1983   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -0.0696   -2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    1.5716   -4.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -1.1795   -4.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758   -1.3639   -6.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    0.5105   -8.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    2.5840   -8.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    2.7962   -6.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -0.9674    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -1.9942    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -1.6782    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  1
 21 20  1  0
  9 10  1  0
 20 18  1  0
 10 11  1  0
 11 12  1  0
  7 18  1  0
  2 33  1  0
  6  5  1  0
  6 33  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 11 16  1  0
 21 22  1  0
  7  9  1  0
 22 23  1  0
 18 17  1  0
 23 24  2  0
  4  3  1  0
 23 25  1  0
  6 43  1  1
 25 26  2  0
  4  5  1  0
 26 27  1  0
  7  8  1  6
 27 28  2  0
  3  2  1  0
 28 29  1  0
 33 34  1  6
 29 30  2  0
  6  7  1  0
 30 31  1  0
  2  1  2  3
 31 32  2  0
 32 27  1  0
 11 17  1  6
 33 21  1  0
 14 15  2  0
  4 39  1  0
  4 40  1  0
  3 37  1  0
  3 38  1  0
  5 41  1  0
  5 42  1  0
 21 60  1  1
 20 58  1  0
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  9 47  1  0
  9 48  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
  1 35  1  0
  1 36  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 16 53  1  0
 16 54  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₅

Average Mass

464.6020 Da

Monoisotopic Mass

464.25627 Da

IUPAC Name

(3S,4aS,6S,6aR,10aS,10bS)-4a,6a,10b-trimethyl-7-methylidene-5'-oxo-dodecahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(3S,4aS,6S,6aR,10aS,10bS)-4a,6a,10b-trimethyl-7-methylidene-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@@]1(O[C@@]3(C([H])([H])OC(=O)C3([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H36O5/c1-20-9-8-12-22-26(2)15-16-29(18-25(31)32-19-29)34-27(26,3)17-23(28(20,22)4)33-24(30)14-13-21-10-6-5-7-11-21/h5-7,10-11,13-14,22-23H,1,8-9,12,15-19H2,2-4H3/b14-13+/t22-,23+,26+,27+,28+,29+/m1/s1

InChI Key

RTQDZNDSWVKNCD-LCADIAROSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Scutellaria hastifolia	JEOL database	Raccuglia, R. A.-P., et al, Phytochem. 71, 2087 (2010)

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	5.35	ALOGPS
logP	5.56	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	129.89 m³·mol⁻¹	ChemAxon
Polarizability	52.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Raccuglia, R. A.-P., et al. (2010). Raccuglia, R. A.-P., et al, Phytochem. 71, 2087 (2010). Phytochem..

Showing NP-Card for hastifolin G (NP0039827)

MOL for NP0039827 (hastifolin G)

3D MOL for NP0039827 (hastifolin G)

3D SDF for NP0039827 (hastifolin G)

3D-SDF for NP0039827 (hastifolin G)

PDB for NP0039827 (hastifolin G)

3D PDB for NP0039827 (hastifolin G)

SMILES for NP0039827 (hastifolin G)

INCHI for NP0039827 (hastifolin G)

Structure for NP0039827 (hastifolin G)

3D Structure for NP0039827 (hastifolin G)