NP-MRD: Showing NP-Card for Cyahookerin B (NP0019977)

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Record Information

Version

2.0

Created at

2021-01-06 05:29:07 UTC

Updated at

2021-07-15 17:32:25 UTC

NP-MRD ID

NP0019977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyahookerin B

Provided By

NPAtlas

Description

Cyahookerin B is found in Cyathus hookeri. Cyahookerin B was first documented in 2019 (PMID: 31244147). Based on a literature review very few articles have been published on Cyahookerin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242120253D          

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M  END

     RDKit          3D

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M  END

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    4.2702    0.1723    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6811    3.7370   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    2.2596    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  4  1  0  0  0  0
 25  5  1  0  0  0  0
 21  6  1  0  0  0  0
 13  8  1  0  0  0  0
 20 14  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  1  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
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  6 36  1  6  0  0  0
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 28 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12O[C@@]([H])(C(=C1[H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O1)C([H])([H])[H])C([H])([H])[C@]1([H])C3=C(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O4/c1-13(2)16-7-8-22(5)9-10-23(6)18(20(16)22)11-19-17(12-24(23,25)28-19)21-26-14(3)15(4)27-21/h12-15,18-19,21,25H,7-11H2,1-6H3/t14-,15+,18-,19-,21+,22-,23-,24-/m1/s1

> <INCHI_KEY>
MOXLDRPILCQQSB-JWHDUALKSA-N

> <FORMULA>
C24H36O4

> <MOLECULAR_WEIGHT>
388.548

> <EXACT_MASS>
388.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.59348549730934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5R,10R,12R)-13-[(2S,4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-dien-1-ol

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.686402508333332

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215658670182851

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9161759957003963

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
109.2402

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,10R,12R)-13-[(2S,4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]-8-isopropyl-2,5-dimethyl-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-dien-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 25  5  1  0
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  1 30  1  0
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 28 64  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.864   3.357  -0.242  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.275   2.272   0.679  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.861   2.581   2.046  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.734   0.922   0.247  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.102  -0.189  -0.052  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.640  -0.514  -0.064  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.216   0.283   0.845  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.488  -0.453   1.274  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.286  -1.704   1.774  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.882  -2.388   0.600  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.984  -3.749   0.750  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.839  -1.853  -0.418  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.353  -0.725   0.085  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.485   0.106  -0.355  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.109   1.412  -0.663  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.277   1.912  -1.267  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.123   2.700  -0.318  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.972   0.699  -1.819  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.259   0.376  -1.105  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.068  -0.317  -1.524  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.526  -1.956   0.392  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.188  -1.982   1.780  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.320  -2.892  -0.484  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.757  -2.629  -0.086  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.082  -1.220  -0.464  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.301  -1.207  -1.969  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.387  -0.795   0.155  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.224   0.684   0.103  0.00  0.00           C+0
HETATM   29  H   UNK     0      -2.862   3.049  -1.288  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.264   4.283  -0.134  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.891   3.627   0.121  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.230   2.460   0.717  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.404   3.510   2.441  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.562   1.761   2.758  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.943   2.730   2.031  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.263  -0.496  -1.108  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.276   0.580   1.767  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.651   1.196   0.359  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.998   0.237   1.992  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.095  -4.176  -0.136  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.108  -2.252  -1.391  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.270   0.172   0.428  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.036   2.570  -2.127  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.144   2.772  -0.723  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.681   3.737  -0.271  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.185   2.260   0.695  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.168   0.751  -2.903  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.152   0.769  -1.598  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.228   0.662  -0.040  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.360  -0.748  -1.129  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.074  -1.336   1.820  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.355  -3.019   2.126  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.472  -1.542   2.536  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.997  -3.919  -0.328  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.199  -2.541  -1.527  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.003  -2.916   0.935  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.376  -3.291  -0.750  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.323  -1.031  -2.441  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.969  -0.380  -2.212  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.672  -2.189  -2.276  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.466  -1.108   1.214  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.261  -1.166  -0.383  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.549   1.045  -0.892  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.745   1.210   0.930  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3    4   32                                             
CONECT    3    2   33   34   35                                             
CONECT    4    2    5   28                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7   21   36                                             
CONECT    7    6    8   37   38                                             
CONECT    8    7    9   13   39                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12   21                                             
CONECT   11   10   40                                                       
CONECT   12   10   13   41                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15   20   42                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18   43                                             
CONECT   17   16   44   45   46                                             
CONECT   18   16   19   20   47                                             
CONECT   19   18   48   49   50                                             
CONECT   20   18   14                                                       
CONECT   21   10   22   23    6                                             
CONECT   22   21   51   52   53                                             
CONECT   23   21   24   54   55                                             
CONECT   24   23   25   56   57                                             
CONECT   25   24   26   27    5                                             
CONECT   26   25   58   59   60                                             
CONECT   27   25   28   61   62                                             
CONECT   28   27    4   63   64                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

RDKit          3D

64 68  0  0  0  0  0  0  0  0999 V2000
   -2.8643    3.3567   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    2.2715    0.6792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8606    2.5807    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    0.9218    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -0.1893   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -0.5143   -0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2159    0.2833    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -0.4525    1.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2857   -1.7035    1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -2.3882    0.5999 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9836   -3.7493    0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -1.8530   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -0.7253    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    0.1063   -0.3549 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1091    1.4116   -0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    1.9118   -1.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1235    2.6997   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    0.6985   -1.8186 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2589    0.3755   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -0.3172   -1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -1.9556    0.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1875   -1.9825    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -2.8916   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566   -2.6290   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -1.2203   -0.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3007   -1.2070   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871   -0.7951    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    0.6843    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    3.0487   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    4.2834   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    3.6272    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    2.4597    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    3.5103    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    1.7609    2.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    2.7300    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -0.4957   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    0.5797    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    1.1964    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    0.2370    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -4.1759   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083   -2.2518   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    0.1723    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    2.5702   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    2.7715   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811    3.7370   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    2.2596    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    0.7511   -2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520    0.7685   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275    0.6619   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -0.7483   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -1.3357    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -3.0190    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -1.5420    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.9190   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -2.5406   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -2.9156    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -3.2906   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -1.0306   -2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -0.3802   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -2.1894   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660   -1.1076    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613   -1.1659   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493    1.0447   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    1.2097    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 10 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28  4  1  0
 25  5  1  0
 21  6  1  0
 13  8  1  0
 20 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  6
  7 37  1  0
  7 38  1  0
  8 39  1  1
 11 40  1  0
 12 41  1  0
 14 42  1  1
 16 43  1  6
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  6
 19 48  1  0
 19 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₃₆O₄

Average Mass

388.5480 Da

Monoisotopic Mass

388.26136 Da

IUPAC Name

(1R,2R,5R,10R,12R)-13-[(2S,4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-dien-1-ol

Traditional Name

(1R,2R,5R,10R,12R)-13-[(2S,4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]-8-isopropyl-2,5-dimethyl-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-dien-1-ol

CAS Registry Number

Not Available

SMILES

CC(C)C1=C2[C@H]3C[C@H]4O[C@](O)(C=C4C4O[C@H](C)[C@H](C)O4)[C@]3(C)CC[C@@]2(C)CC1

InChI Identifier

InChI=1S/C24H36O4/c1-13(2)16-7-8-22(5)9-10-23(6)18(20(16)22)11-19-17(12-24(23,25)28-19)21-26-14(3)15(4)27-21/h12-15,18-19,21,25H,7-11H2,1-6H3/t14-,15+,18-,19-,21?,22-,23-,24-/m1/s1

InChI Key

MOXLDRPILCQQSB-JWHDUALKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cyathus hookeri	NPAtlas	31244147

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	3.9	ALOGPS
logP	4.69	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	109.24 m³·mol⁻¹	ChemAxon
Polarizability	44.59 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA025215

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

145720984

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang D, Xu YZ, Wang WW, Yang Z, Liu B, Stadler M, Liu LL, Gao JM: Cyathane Diterpenes from Cultures of the Bird's Nest Fungus Cyathus hookeri and Their Neurotrophic and Anti-neuroinflammatory Activities. J Nat Prod. 2019 Jun 18. doi: 10.1021/acs.jnatprod.9b00091. [PubMed:31244147 ]

Showing NP-Card for Cyahookerin B (NP0019977)

MOL for NP0019977 (Cyahookerin B)

3D MOL for NP0019977 (Cyahookerin B)

3D SDF for NP0019977 (Cyahookerin B)

3D-SDF for NP0019977 (Cyahookerin B)

PDB for NP0019977 (Cyahookerin B)

3D PDB for NP0019977 (Cyahookerin B)

SMILES for NP0019977 (Cyahookerin B)

INCHI for NP0019977 (Cyahookerin B)

Structure for NP0019977 (Cyahookerin B)

3D Structure for NP0019977 (Cyahookerin B)