NP-MRD: Showing NP-Card for 3-epi-gamabufotalin (NP0040768)

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Record Information

Version

2.0

Created at

2021-06-20 22:50:49 UTC

Updated at

2021-06-30 00:14:52 UTC

NP-MRD ID

NP0040768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-epi-gamabufotalin

Provided By

JEOL Database JEOL Logo

Description

3-epi-gamabufotalin is found in Saussurea involucrata. 3-epi-gamabufotalin was first documented in 2011 (Zhang, X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100503D          

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     RDKit          3D

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M  END


  Mrv1652306212100503D          

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    0.9806    0.5191    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    0.5454    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4635   -3.7383   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -5.5303   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5482   -1.2477   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -1.7772    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -1.4158    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  1  0  0  0
 16 28  1  0  0  0  0
  4  3  1  0  0  0  0
  5  7  1  0  0  0  0
  2 12  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 18 16  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 16 17  1  6  0  0  0
 12 11  1  0  0  0  0
 28 29  1  1  0  0  0
  7  8  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
 12 13  1  0  0  0  0
 11 28  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 15  1  0  0  0  0
 22 23  2  0  0  0  0
 15 13  1  0  0  0  0
 11 46  1  6  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
  6 38  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  6  0  0  0
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  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
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 25 58  1  0  0  0  0
 14 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]2([H])[C@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C4=C([H])OC(=O)C([H])=C4[H])C([H])([H])C([H])([H])[C@]32O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17+,18+,19+,21+,22-,23+,24-/m0/s1

> <INCHI_KEY>
FMTLOAVOGWSPEF-RYIXICHHSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.71858100607723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S,2S,5R,7S,10R,11S,14S,15R,17R)-5,11,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.9679967066666668

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.980621568857924

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08202884366085

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569554338158811

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
110.08119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,2S,5R,7S,10R,11S,14S,15R,17R)-5,11,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 14 49  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       0.986   3.554  -1.659  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.388   2.929  -1.304  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.477   3.651  -2.153  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.706   5.120  -1.773  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.989   5.313  -0.289  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.268   4.768   0.035  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.936   4.630   0.580  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.761   3.150   0.199  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.219   2.462   1.147  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.244   0.962   0.891  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.572   0.606  -0.573  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.369   1.356  -1.571  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.020   0.939  -3.022  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.971   1.471  -3.939  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.064  -0.578  -3.203  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.867  -1.373  -2.254  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.322  -1.156  -2.714  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.399  -2.883  -2.284  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.427  -3.975  -2.527  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.429  -4.301  -1.540  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.322  -5.272  -1.760  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.312  -6.044  -3.015  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.136  -6.933  -3.203  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.355  -5.719  -3.936  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.439  -4.692  -3.660  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.428  -3.091  -0.993  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.650  -1.700  -0.402  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.625  -0.934  -0.782  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.696  -1.451   0.024  0.00  0.00           O+0
HETATM   30  H   UNK     0       1.043   4.613  -1.392  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.819   3.062  -1.151  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.181   3.495  -2.735  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.208   3.647  -3.214  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.428   3.110  -2.063  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.549   5.499  -2.364  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.831   5.715  -2.059  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.023   6.381  -0.050  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.923   5.194  -0.545  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.249   4.690   1.630  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.018   5.164   0.503  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.739   2.671   0.363  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.085   2.633   2.188  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.226   2.882   1.048  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.981   0.519   1.571  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.732   0.545   1.167  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.596   0.965  -0.745  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.397   1.015  -1.381  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.964   1.324  -3.305  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.658   1.274  -4.839  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.109  -0.899  -3.083  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.173  -0.825  -4.247  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.464  -1.501  -3.744  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.047  -1.681  -2.085  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.603  -0.098  -2.683  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.326  -2.979  -3.107  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.463  -3.738  -0.613  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.087  -5.530  -1.039  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.756  -4.576  -4.492  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.092  -3.720  -0.262  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.385  -3.582  -1.206  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.548  -1.248  -0.835  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.796  -1.777   0.680  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.425  -1.416   0.957  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1   12    3    8                                             
CONECT    3    4    2   33   34                                             
CONECT    4    5    3   35   36                                             
CONECT    5    4    7    6   37                                             
CONECT    6    5   38                                                       
CONECT    7    5    8   39   40                                             
CONECT    8    9    7    2   41                                             
CONECT    9    8   10   42   43                                             
CONECT   10    9   11   44   45                                             
CONECT   11   10   12   28   46                                             
CONECT   12    2   11   13   47                                             
CONECT   13   12   15   14   48                                             
CONECT   14   13   49                                                       
CONECT   15   16   13   50   51                                             
CONECT   16   28   18   17   15                                             
CONECT   17   16   52   53   54                                             
CONECT   18   16   26   19   55                                             
CONECT   19   18   20   25                                                  
CONECT   20   19   21   56                                                  
CONECT   21   20   22   57                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   19   24   58                                                  
CONECT   26   27   18   59   60                                             
CONECT   27   28   26   61   62                                             
CONECT   28   16   27   29   11                                             
CONECT   29   28   63                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   29                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  134    0
END

RDKit          3D

63 67  0  0  0  0  0  0  0  0999 V2000
    0.9863    3.5542   -1.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    2.9286   -1.3042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4771    3.6507   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    5.1200   -1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    5.3128   -0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2677    4.7684    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    4.6301    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    3.1495    0.1986 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2191    2.4623    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    0.9623    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    0.6063   -0.5733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3687    1.3561   -1.5711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0201    0.9391   -3.0218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9706    1.4713   -3.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -0.5777   -3.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -1.3727   -2.2539 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3225   -1.1557   -2.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -2.8830   -2.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4273   -3.9748   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -4.3008   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -5.2718   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -6.0436   -3.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -6.9325   -3.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548   -5.7186   -3.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -4.6922   -3.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -3.0914   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -1.6997   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -0.9342   -0.7822 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6963   -1.4510    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    4.6133   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    3.0616   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    3.4953   -2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    3.6471   -3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    3.1104   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494    5.4986   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    5.7148   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    6.3814   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226    5.1942   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    4.6898    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    5.1638    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    2.6705    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    2.6334    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.8816    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    0.5191    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    0.5454    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    0.9646   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973    1.0149   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    1.3237   -3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    1.2745   -4.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -0.8989   -3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -0.8245   -4.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   -1.5007   -3.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -1.6805   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -0.0980   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -2.9788   -3.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -3.7383   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -5.5303   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -4.5758   -4.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -3.7199   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -3.5820   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -1.2477   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -1.7772    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -1.4158    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  2  1  1  1
 16 28  1  0
  4  3  1  0
  5  7  1  0
  2 12  1  0
 28 27  1  0
 27 26  1  0
 18 16  1  0
 18 26  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 16 17  1  6
 12 11  1  0
 28 29  1  1
  7  8  1  0
 18 19  1  0
 19 20  1  0
  2  3  1  0
  2  8  1  0
 12 13  1  0
 11 28  1  0
 19 25  2  0
 20 21  2  0
 21 22  1  0
 22 24  1  0
 24 25  1  0
 16 15  1  0
 22 23  2  0
 15 13  1  0
 11 46  1  6
  5  6  1  0
 13 14  1  0
  6 38  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  7 39  1  0
  7 40  1  0
  3 33  1  0
  3 34  1  0
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 12 47  1  1
 15 50  1  0
 15 51  1  0
 13 48  1  6
  1 30  1  0
  1 31  1  0
  1 32  1  0
 27 61  1  0
 27 62  1  0
 18 55  1  6
 26 59  1  0
 26 60  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 29 63  1  0
 20 56  1  0
 21 57  1  0
 25 58  1  0
 14 49  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₅

Average Mass

402.5310 Da

Monoisotopic Mass

402.24062 Da

IUPAC Name

5-[(1S,2S,5R,7S,10R,11S,14S,15R,17R)-5,11,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2H-pyran-2-one

Traditional Name

5-[(1S,2S,5R,7S,10R,11S,14S,15R,17R)-5,11,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pyran-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]2([H])[C@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C4=C([H])OC(=O)C([H])=C4[H])C([H])([H])C([H])([H])[C@]32O[H])C1([H])[H]

InChI Identifier

InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17+,18+,19+,21+,22-,23+,24-/m0/s1

InChI Key

FMTLOAVOGWSPEF-RYIXICHHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Saussurea involucrata	JEOL database	Zhang, X., et al, Phytochem. 72, 1779 (2011)

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	1.88	ALOGPS
logP	1.97	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	110.08 m³·mol⁻¹	ChemAxon
Polarizability	44.72 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

Not Available

References

General References

Zhang, X., et al. (2011). Zhang, X., et al, Phytochem. 72, 1779 (2011). Phytochem..

Showing NP-Card for 3-epi-gamabufotalin (NP0040768)

MOL for NP0040768 (3-epi-gamabufotalin)

3D MOL for NP0040768 (3-epi-gamabufotalin)

3D SDF for NP0040768 (3-epi-gamabufotalin)

3D-SDF for NP0040768 (3-epi-gamabufotalin)

PDB for NP0040768 (3-epi-gamabufotalin)

3D PDB for NP0040768 (3-epi-gamabufotalin)

SMILES for NP0040768 (3-epi-gamabufotalin)

INCHI for NP0040768 (3-epi-gamabufotalin)

Structure for NP0040768 (3-epi-gamabufotalin)

3D Structure for NP0040768 (3-epi-gamabufotalin)