NP-MRD: Showing NP-Card for 15,16-seco-cimiterpene A (NP0043390)

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Record Information

Version

1.0

Created at

2021-06-21 00:48:38 UTC

Updated at

2021-06-30 00:19:02 UTC

NP-MRD ID

NP0043390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15,16-seco-cimiterpene A

Provided By

JEOL Database JEOL Logo

Description

15,16-seco-cimiterpene A is found in Cimicifuga yunnanensis. It was first documented in 2013 (Nian, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102483D          

101106  0  0  0  0            999 V2000
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   -0.0103   -0.2372    3.7000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4680   -1.8274    6.2156 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102483D          

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  4 11  1  0  0  0  0
 29 30  1  0  0  0  0
 23 22  1  0  0  0  0
 35 36  1  6  0  0  0
 24 35  1  0  0  0  0
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 24 25  1  0  0  0  0
 35 38  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 42 43  1  0  0  0  0
 21 38  1  0  0  0  0
  2  1  1  0  0  0  0
  5  6  1  0  0  0  0
 31 32  1  0  0  0  0
  7  9  1  0  0  0  0
 33 34  1  0  0  0  0
  7 10  1  6  0  0  0
 14 62  1  6  0  0  0
 21 19  1  0  0  0  0
 15 16  1  1  0  0  0
 38 39  1  0  0  0  0
 12 13  2  0  0  0  0
 39 40  1  0  0  0  0
  4 52  1  6  0  0  0
 40 41  1  0  0  0  0
 42 44  1  1  0  0  0
 19 41  1  0  0  0  0
 44 45  2  0  0  0  0
 26 33  1  0  0  0  0
 44101  1  0  0  0  0
 26 25  1  0  0  0  0
 30 81  1  0  0  0  0
 26 77  1  6  0  0  0
 29 80  1  1  0  0  0
 31 82  1  6  0  0  0
 32 83  1  0  0  0  0
 33 84  1  1  0  0  0
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 28 79  1  0  0  0  0
  8 55  1  0  0  0  0
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  8 57  1  0  0  0  0
  5 53  1  1  0  0  0
 23 74  1  0  0  0  0
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  3 50  1  0  0  0  0
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 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@]1([H])OC(=O)[C@]([H])([C@]([H])(C([H])([H])[H])C1([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[C@@]22C([H])([H])C([H])([H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]1(C([H])=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O10/c1-18-14-20(27(40)31(4,5)42)44-28(41)24(18)32(6)12-13-35-16-34(35)11-10-23(45-29-26(39)25(38)19(37)15-43-29)30(2,3)21(34)8-9-22(35)33(32,7)17-36/h17-27,29,37-40,42H,8-16H2,1-7H3/t18-,19+,20-,21-,22+,23+,24+,25+,26-,27+,29+,32-,33+,34-,35+/m1/s1

> <INCHI_KEY>
SQOTWNXPLYHYQJ-CSWQEBNOSA-N

> <FORMULA>
C35H56O10

> <MOLECULAR_WEIGHT>
636.823

> <EXACT_MASS>
636.387348003

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.04793087101827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,6R,7S,8R,11S,13S)-6-[(3R,4R,6R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.4.0.0^{1,3}.0^{3,8}]pentadecane-7-carbaldehyde

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.288818048999999

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.944677784521254

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.18068547992103

> <JCHEM_PKA_STRONGEST_BASIC>
-3.126035051846828

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
162.98620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6R,7S,8R,11S,13S)-6-[(3R,4R,6R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.4.0.0^{1,3}.0^{3,8}]pentadecane-7-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
   -0.8629    1.0377    3.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 63  1  0
 16 64  1  0
 16 65  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      -0.863   1.038   3.773  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.010  -0.237   3.700  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.733  -0.411   5.028  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.743  -1.540   4.879  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.468  -1.827   6.216  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.321  -0.722   6.545  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.255  -3.172   6.245  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.370  -3.264   5.199  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.856  -3.393   7.641  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.326  -4.239   6.001  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.735  -1.129   3.915  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.414  -0.325   2.881  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.297   0.277   2.276  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.950  -0.220   2.466  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.557  -1.197   1.252  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.576  -2.662   1.774  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.904  -0.847   0.831  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.453  -1.721  -0.282  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.621  -1.673  -1.548  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.249  -2.479  -2.663  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.120  -0.981  -2.845  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.438  -0.224  -2.838  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.953  -0.010  -4.248  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.991   0.754  -5.164  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.044   0.115  -6.455  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.976   0.717  -7.359  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.325   0.652  -6.890  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.995  -0.543  -7.286  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.191  -0.593  -8.806  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.222  -1.961  -9.230  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.071   0.159  -9.539  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.902  -0.395 -10.854  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.775   0.050  -8.741  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.706   0.670  -9.477  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.506   0.787  -4.667  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.427   1.026  -5.888  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.293   2.009  -3.735  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.140  -0.577  -3.970  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.333  -0.633  -3.531  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.694  -1.797  -2.617  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.879  -1.892  -1.303  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.460  -1.042  -0.082  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.612   0.441  -0.491  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.882  -1.586   0.155  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.145  -2.770   0.351  0.00  0.00           O+0
HETATM   46  H   UNK     0      -1.458   1.171   2.864  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.237   1.928   3.900  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.557   0.991   4.619  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.708  -1.077   3.623  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.016  -0.634   5.827  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.242   0.525   5.294  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.252  -2.451   4.524  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.702  -1.884   7.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.825  -0.512   5.735  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.074  -2.430   5.273  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.964  -3.304   4.184  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.938  -4.195   5.321  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.073  -3.379   8.408  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.333  -4.378   7.710  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.602  -2.633   7.891  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.825  -5.075   6.016  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.867   0.803   2.076  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.530  -2.914   2.244  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.207  -2.840   2.517  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.414  -3.400   0.984  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.590  -0.957   1.678  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.965   0.205   0.528  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.488  -1.417  -0.462  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.522  -2.762   0.056  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.240  -2.903  -2.516  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.633  -3.150  -3.253  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.344   0.722  -2.300  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.214  -0.784  -2.305  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.188  -0.989  -4.686  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.908   0.529  -4.201  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.341   1.790  -5.265  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.716   1.779  -7.446  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.971  -0.566  -6.791  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.443  -1.416  -6.917  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.155  -0.152  -9.083  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.966  -1.931 -10.177  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.337   1.216  -9.665  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.042  -0.040 -11.164  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.489  -1.004  -8.634  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.908   0.560  -8.925  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.457   1.234  -5.580  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.456   0.155  -6.552  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.088   1.888  -6.475  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.701   2.920  -4.188  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.756   1.897  -2.755  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.769   2.207  -3.559  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.254  -1.348  -4.748  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.627   0.305  -3.066  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.964  -0.715  -4.426  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.553  -2.725  -3.186  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.769  -1.762  -2.405  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.972  -2.948  -1.013  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.690   0.846  -0.917  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.899   1.090   0.338  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.421   0.575  -1.215  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.701  -0.846   0.123  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2   14    3    1   49                                             
CONECT    3    4    2   50   51                                             
CONECT    4    5    3   11   52                                             
CONECT    5    7    4    6   53                                             
CONECT    6    5   54                                                       
CONECT    7    8    5    9   10                                             
CONECT    8    7   55   56   57                                             
CONECT    9    7   58   59   60                                             
CONECT   10    7   61                                                       
CONECT   11   12    4                                                       
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12    2   62                                             
CONECT   15   17   42   14   16                                             
CONECT   16   15   63   64   65                                             
CONECT   17   15   18   66   67                                             
CONECT   18   19   17   68   69                                             
CONECT   19   18   20   21   41                                             
CONECT   20   19   21   70   71                                             
CONECT   21   20   22   38   19                                             
CONECT   22   23   21   72   73                                             
CONECT   23   24   22   74   75                                             
CONECT   24   23   35   25   76                                             
CONECT   25   24   26                                                       
CONECT   26   27   33   25   77                                             
CONECT   27   28   26                                                       
CONECT   28   29   27   78   79                                             
CONECT   29   31   28   30   80                                             
CONECT   30   29   81                                                       
CONECT   31   33   29   32   82                                             
CONECT   32   31   83                                                       
CONECT   33   31   34   26   84                                             
CONECT   34   33   85                                                       
CONECT   35   36   24   37   38                                             
CONECT   36   35   86   87   88                                             
CONECT   37   35   89   90   91                                             
CONECT   38   35   21   39   92                                             
CONECT   39   38   40   93   94                                             
CONECT   40   39   41   95   96                                             
CONECT   41   42   40   19   97                                             
CONECT   42   41   15   43   44                                             
CONECT   43   42   98   99  100                                             
CONECT   44   42   45  101                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   14                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   26                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  212    0
END

RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
   -0.8629    1.0377    3.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.2372    3.7000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7325   -0.4110    5.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -1.5398    4.8789 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4680   -1.8274    6.2156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3213   -0.7219    6.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -3.1716    6.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3702   -3.2645    5.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -3.3935    7.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -4.2387    6.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -1.1285    3.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -0.3246    2.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    0.2766    2.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -0.2199    2.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5566   -1.1972    1.2525 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5762   -2.6624    1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -0.8473    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -1.7206   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -1.6727   -1.5476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2491   -2.4795   -2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -0.9812   -2.8454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4382   -0.2240   -2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532   -0.0096   -4.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    0.7539   -5.1641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0441    0.1147   -6.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    0.7170   -7.3589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3250    0.6520   -6.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947   -0.5427   -7.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910   -0.5927   -8.8060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2220   -1.9608   -9.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    0.1590   -9.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9015   -0.3945  -10.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    0.0504   -8.7413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7058    0.6702   -9.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    0.7869   -4.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4265    1.0256   -5.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    2.0088   -3.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -0.5770   -3.9699 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3333   -0.6326   -3.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -1.7968   -2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -1.8918   -1.3029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4604   -1.0421   -0.0822 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6121    0.4412   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -1.5857    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -2.7698    0.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    1.1710    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367    1.9276    3.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    0.9912    4.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -1.0766    3.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -0.6341    5.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    0.5246    5.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -2.4512    4.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -1.8839    7.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -0.5118    5.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -2.4296    5.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636   -3.3036    4.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -4.1950    5.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731   -3.3788    8.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -4.3780    7.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -2.6326    7.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -5.0752    6.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    0.8030    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₁₀

Average Mass

636.8230 Da

Monoisotopic Mass

636.38735 Da

IUPAC Name

(1R,3S,6R,7S,8R,11S,13S)-6-[(3R,4R,6R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.4.0.0^{1,3}.0^{3,8}]pentadecane-7-carbaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])([C@]1([H])OC(=O)[C@]([H])([C@]([H])(C([H])([H])[H])C1([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[C@@]22C([H])([H])C([H])([H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]1(C([H])=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H56O10/c1-18-14-20(27(40)31(4,5)42)44-28(41)24(18)32(6)12-13-35-16-34(35)11-10-23(45-29-26(39)25(38)19(37)15-43-29)30(2,3)21(34)8-9-22(35)33(32,7)17-36/h17-27,29,37-40,42H,8-16H2,1-7H3/t18-,19+,20-,21-,22+,23+,24+,25+,26-,27+,29+,32-,33+,34-,35+/m1/s1

InChI Key

SQOTWNXPLYHYQJ-CSWQEBNOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Actaea yunnanensis	JEOL database	Nian, Y., et al, J. Nat. Prod. 76, 896 (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	2.4	ALOGPS
logP	2.29	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	162.99 m³·mol⁻¹	ChemAxon
Polarizability	70.05 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Nian, Y., et al. (2013). Nian, Y., et al, J. Nat. Prod. 76, 896 (2013). J. Nat. Prod..

Showing NP-Card for 15,16-seco-cimiterpene A (NP0043390)

MOL for NP0043390 (15,16-seco-cimiterpene A)

3D MOL for NP0043390 (15,16-seco-cimiterpene A)

3D SDF for NP0043390 (15,16-seco-cimiterpene A)

3D-SDF for NP0043390 (15,16-seco-cimiterpene A)

PDB for NP0043390 (15,16-seco-cimiterpene A)

3D PDB for NP0043390 (15,16-seco-cimiterpene A)

SMILES for NP0043390 (15,16-seco-cimiterpene A)

INCHI for NP0043390 (15,16-seco-cimiterpene A)

Structure for NP0043390 (15,16-seco-cimiterpene A)

3D Structure for NP0043390 (15,16-seco-cimiterpene A)