NP-MRD: Showing NP-Card for yunnanterpene F (NP0043389)

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Record Information

Version

1.0

Created at

2021-06-21 00:48:36 UTC

Updated at

2021-06-30 00:19:02 UTC

NP-MRD ID

NP0043389

Secondary Accession Numbers

None

Natural Product Identification

Common Name

yunnanterpene F

Provided By

JEOL Database JEOL Logo

Description

yunnanterpene F is found in Cimicifuga yunnanensis. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,14S,16R,18S,21R)-4,4',6,12,17,17-hexamethyl-18-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxaspiro[hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosane-8,2'-oxolane]-3,3',4',14-tetrol (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102483D          

102109  0  0  0  0            999 V2000
    2.8962   -2.8391   -4.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977   -1.8180   -3.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0241   -1.7900   -3.7171 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6615   -0.6904   -2.8533 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9786   -1.1117   -2.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7821    0.0714   -2.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9515    1.2877   -2.6598 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8000    2.3836   -3.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    1.8660   -1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167    0.6457   -3.5942 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4564    0.4557   -4.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -0.4009   -1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682   -1.5493   -1.1121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5474   -1.1292    0.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1759   -1.8353    0.1284 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4070   -3.2928    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3641    2.4649   -0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3671   -1.5469    0.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8598   -3.2904    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -3.8706    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1217    0.5490    2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -0.4403    4.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

102109  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102483D          

102109  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0043389

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])O[C@@]11O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[H])C([H])([H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])[C@@]([H])(O[H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C5(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O11/c1-16-10-35(28(41)31(5,42)15-44-35)46-19-11-30(4)26-17(36)9-20-29(2,3)22(45-27-25(40)24(39)18(37)13-43-27)7-8-33(20)14-34(26,33)12-21(38)32(30,6)23(16)19/h16-28,36-42H,7-15H2,1-6H3/t16-,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+,27+,28-,30+,31+,32-,33-,34+,35+/m1/s1

> <INCHI_KEY>
BURFZMFSWQCUCA-QTBRGZRPSA-N

> <FORMULA>
C35H56O11

> <MOLECULAR_WEIGHT>
652.822

> <EXACT_MASS>
652.382262623

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.24782907063123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,14S,16R,18S,21R)-4,4',6,12,17,17-hexamethyl-18-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxolane]-3,3',4',14-tetrol

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.20159026733333324

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.449845069011719

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.865628529323631

> <JCHEM_PKA_STRONGEST_BASIC>
-0.310718476798718

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
162.9948

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,14S,16R,18S,21R)-4,4',6,12,17,17-hexamethyl-18-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxolane]-3,3',4',14-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102109  0  0  0  0  0  0  0  0999 V2000
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 37 91  1  0
 37 92  1  0
 21 72  1  1
 20 70  1  0
 20 71  1  0
 18 68  1  6
 17 67  1  1
 42 97  1  6
 41 95  1  0
 41 96  1  0
 14 62  1  0
 14 63  1  0
 13 61  1  1
  3 51  1  0
  3 52  1  0
  2 50  1  6
 23 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 24 78  1  0
 39 93  1  0
 39 94  1  0
 43 98  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 11 60  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 19 69  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       2.896  -2.839  -4.507  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.498  -1.818  -3.541  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.024  -1.790  -3.717  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.662  -0.690  -2.853  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.979  -1.112  -2.447  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.782   0.071  -2.232  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.952   1.288  -2.660  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.800   2.384  -3.288  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.313   1.866  -1.509  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.917   0.646  -3.594  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.456   0.456  -4.909  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.884  -0.401  -1.682  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.268  -1.549  -1.112  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.547  -1.129   0.181  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.176  -1.835   0.128  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.407  -3.293   0.634  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.054  -1.146   0.964  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.185  -1.289   2.496  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.447  -0.783   2.926  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.084  -0.488   3.193  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.286  -1.128   2.946  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.503  -0.375   3.607  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.374   1.162   3.536  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.537  -0.754   5.110  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.865  -0.830   2.964  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.195   0.021   1.857  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.579   0.386   1.798  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.424  -0.753   1.690  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.813  -0.408   1.604  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.119   0.512   0.418  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.944  -0.203  -0.812  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.191   1.726   0.428  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.364   2.465  -0.792  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.732   1.294   0.567  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.912   2.471   0.679  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.766  -2.271   2.452  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.750  -2.399   1.313  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.554  -1.460   1.480  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.369  -0.408   0.414  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.367  -1.547   0.480  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.459  -2.622  -0.610  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.627  -2.623  -1.711  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.026  -2.265  -2.957  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.835  -1.712  -1.409  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.504  -0.251  -1.854  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.192  -2.151  -2.061  0.00  0.00           C+0
HETATM   47  H   UNK     0       3.236  -3.855  -4.278  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.191  -2.614  -5.538  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.807  -2.832  -4.477  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.122  -0.828  -3.816  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.293  -1.676  -4.773  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.437  -2.767  -3.428  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.686  -0.052  -2.838  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.064   0.105  -1.175  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.380   2.023  -4.144  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.500   2.799  -2.554  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.168   3.214  -3.624  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.696   1.192  -1.150  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.004   1.246  -3.670  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.144  -0.233  -4.850  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.038  -2.296  -0.880  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.444  -0.039   0.239  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.142  -1.424   1.053  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.090  -3.866   0.003  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.860  -3.290   1.633  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.485  -3.871   0.714  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.165  -0.069   0.768  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.121  -2.340   2.801  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.494  -0.885   3.892  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.122   0.549   2.838  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.289  -0.440   4.269  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.220  -2.113   3.435  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.223   1.514   2.511  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.536   1.527   4.140  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.278   1.647   3.924  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.366  -0.254   5.624  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.614  -0.458   5.620  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.664  -1.832   5.252  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.655  -0.766   3.723  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.814   0.947   2.712  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.364  -1.348   1.501  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.115   0.061   2.548  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.167   0.831   0.443  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.928   0.488  -1.506  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.460   2.400   1.250  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.621   3.103  -0.808  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.402   0.774  -0.341  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.015   2.128   0.870  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.487  -2.938   3.276  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.736  -2.627   2.088  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.262  -2.199   0.364  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.404  -3.438   1.275  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.051   0.588   0.703  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.063  -0.375  -0.421  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.446  -2.580  -1.089  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.433  -3.595  -0.104  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.970  -3.657  -1.839  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.702  -2.886  -3.129  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.308   0.454  -1.624  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.595   0.136  -1.389  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.326  -0.185  -2.932  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.266  -3.242  -1.968  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2   46    3    1   50                                             
CONECT    3    4    2   51   52                                             
CONECT    4   10    3   12    5                                             
CONECT    5    6    4                                                       
CONECT    6    5    7   53   54                                             
CONECT    7    6   10    8    9                                             
CONECT    8    7   55   56   57                                             
CONECT    9    7   58                                                       
CONECT   10    7    4   11   59                                             
CONECT   11   10   60                                                       
CONECT   12   13    4                                                       
CONECT   13   14   46   12   61                                             
CONECT   14   15   13   62   63                                             
CONECT   15   17   44   14   16                                             
CONECT   16   15   64   65   66                                             
CONECT   17   18   40   15   67                                             
CONECT   18   20   17   19   68                                             
CONECT   19   18   69                                                       
CONECT   20   18   21   70   71                                             
CONECT   21   22   38   20   72                                             
CONECT   22   23   24   25   21                                             
CONECT   23   22   73   74   75                                             
CONECT   24   22   76   77   78                                             
CONECT   25   36   26   22   79                                             
CONECT   26   25   27                                                       
CONECT   27   34   28   26   80                                             
CONECT   28   29   27                                                       
CONECT   29   30   28   81   82                                             
CONECT   30   32   29   31   83                                             
CONECT   31   30   84                                                       
CONECT   32   34   30   33   85                                             
CONECT   33   32   86                                                       
CONECT   34   27   32   35   87                                             
CONECT   35   34   88                                                       
CONECT   36   25   37   89   90                                             
CONECT   37   36   38   91   92                                             
CONECT   38   39   37   21   40                                             
CONECT   39   40   38   93   94                                             
CONECT   40   17   41   39   38                                             
CONECT   41   40   42   95   96                                             
CONECT   42   44   41   43   97                                             
CONECT   43   42   98                                                       
CONECT   44   42   15   46   45                                             
CONECT   45   44   99  100  101                                             
CONECT   46   44   13    2  102                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   27                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  218    0
END

RDKit          3D

102109  0  0  0  0  0  0  0  0999 V2000
    2.8962   -2.8391   -4.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977   -1.8180   -3.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0241   -1.7900   -3.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -0.6904   -2.8533 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9786   -1.1117   -2.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7821    0.0714   -2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9515    1.2877   -2.6598 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8000    2.3836   -3.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    1.8660   -1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167    0.6457   -3.5942 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4564    0.4557   -4.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -0.4009   -1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682   -1.5493   -1.1121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5474   -1.1292    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -1.8353    0.1284 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4070   -3.2928    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -1.1459    0.9635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1854   -1.2891    2.4960 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4473   -0.7833    2.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.4878    3.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -1.1281    2.9459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5034   -0.3746    3.6067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3741    1.1619    3.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -0.7535    5.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -0.8297    2.9637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1949    0.0209    1.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5793    0.3855    1.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4244   -0.7530    1.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8129   -0.4082    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1192    0.5119    0.4184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9439   -0.2026   -0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907    1.7255    0.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3641    2.4649   -0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324    1.2938    0.5665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9125    2.4707    0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663   -2.2708    2.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -2.3989    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.4598    1.4798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3693   -0.4077    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -1.5469    0.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4593   -2.6221   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -2.6229   -1.7107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0262   -2.2648   -2.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -1.7115   -1.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5039   -0.2506   -1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -2.1508   -2.0611 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2360   -3.8549   -4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -2.6141   -5.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -2.8317   -4.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -0.8281   -3.8158 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

C₃₅H₅₆O₁₁

Average Mass

652.8220 Da

Monoisotopic Mass

652.38226 Da

IUPAC Name

(1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,14S,16R,18S,21R)-4,4',6,12,17,17-hexamethyl-18-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxolane]-3,3',4',14-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])O[C@@]11O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[H])C([H])([H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])[C@@]([H])(O[H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C5(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H56O11/c1-16-10-35(28(41)31(5,42)15-44-35)46-19-11-30(4)26-17(36)9-20-29(2,3)22(45-27-25(40)24(39)18(37)13-43-27)7-8-33(20)14-34(26,33)12-21(38)32(30,6)23(16)19/h16-28,36-42H,7-15H2,1-6H3/t16-,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+,27+,28-,30+,31+,32-,33-,34+,35+/m1/s1

InChI Key

BURFZMFSWQCUCA-QTBRGZRPSA-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	0.61	ALOGPS
logP	0.2	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	162.99 m³·mol⁻¹	ChemAxon
Polarizability	71.25 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

71713541

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Nian, Y., et al. (2013). Nian, Y., et al, J. Nat. Prod. 76, 896 (2013). J. Nat. Prod..

Showing NP-Card for yunnanterpene F (NP0043389)

MOL for NP0043389 (yunnanterpene F)

3D MOL for NP0043389 (yunnanterpene F)

3D SDF for NP0043389 (yunnanterpene F)

3D-SDF for NP0043389 (yunnanterpene F)

PDB for NP0043389 (yunnanterpene F)

3D PDB for NP0043389 (yunnanterpene F)

SMILES for NP0043389 (yunnanterpene F)

INCHI for NP0043389 (yunnanterpene F)

Structure for NP0043389 (yunnanterpene F)

3D Structure for NP0043389 (yunnanterpene F)