NP-MRD: Showing NP-Card for Torrubiellin A (NP0011114)

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Record Information

Version

2.0

Created at

2021-01-05 20:55:08 UTC

Updated at

2021-07-15 17:08:00 UTC

NP-MRD ID

NP0011114

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Torrubiellin A

Provided By

NPAtlas

Description

Torrubiellin A is found in Torrubiella.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107443D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242107443D          

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    6.3753   -2.8259    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040   -1.6003    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7188   -1.0588    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392    0.2274    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.8538    2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 35 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(O[H])C([H])=C4C(=C3C(=O)C2=C([H])C([H])=C1[H])[C@]1([H])C([H])=C([H])C(=O)C2=C(O[H])C3=C(O[H])C([H])=C(C([H])=C3[C@@]([H])(O[H])[C@@]12C4([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H20O8/c1-11-7-14-22(18(33)8-11)28(37)25-17(32)6-5-15-20-12(10-30(15,25)29(14)38)9-19(34)23-24(20)26(35)13-3-2-4-16(31)21(13)27(23)36/h2-9,15,29,31,33-34,37-38H,10H2,1H3/t15-,29+,30-/m0/s1

> <INCHI_KEY>
PJYUJLPOYGUINZ-DTMPFKAESA-N

> <FORMULA>
C30H20O8

> <MOLECULAR_WEIGHT>
508.482

> <EXACT_MASS>
508.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
51.79207870647008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,17S,29R)-5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0^{1,21}.0^{3,16}.0^{6,15}.0^{8,13}.0^{23,28}]nonacosa-3,5,8(13),9,11,15,18,21,23,25,27-undecaene-7,14,20-trione

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.778342476666667

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.898766264025012

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.369498154191081

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3493553498761983

> <JCHEM_POLAR_SURFACE_AREA>
152.35999999999999

> <JCHEM_REFRACTIVITY>
139.7611

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,17S,29R)-5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0^{1,21}.0^{3,16}.0^{6,15}.0^{8,13}.0^{23,28}]nonacosa-3,5,8(13),9,11,15,18,21,23,25,27-undecaene-7,14,20-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
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 37 38  2  0
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 36 30  1  0
 26  6  1  0
 25 11  1  0
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  9 45  1  1
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 27 54  1  0
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 33 57  1  0
 35 58  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      -5.074  -1.041   3.379  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.715  -0.606   1.981  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.656  -0.423   1.019  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.303  -0.015  -0.285  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.279   0.152  -1.210  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.961   0.213  -0.614  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.026   0.023   0.368  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.407  -0.386   1.665  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.585   0.206   0.102  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.940  -1.048   0.311  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.199   0.760  -1.203  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.669   2.189  -0.935  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.610   1.848  -0.268  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.355   2.527   0.678  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.537   1.991   1.152  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.278   2.678   2.099  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.989   0.777   0.691  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.231   0.091  -0.266  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.050   0.633  -0.737  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.065   0.105  -1.749  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.388   0.569  -3.100  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.479   1.136  -3.923  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.872   1.352  -3.540  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.709   1.890  -4.308  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.247   0.902  -2.196  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.537   0.662  -1.924  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.468   0.861  -2.946  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.761  -1.186  -0.714  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.123  -1.842  -1.572  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.012  -1.775  -0.229  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.482  -2.996  -0.682  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.662  -3.536  -0.213  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.375  -2.826   0.731  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.904  -1.600   1.186  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.597  -0.861   2.134  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.719  -1.059   0.715  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.239   0.227   1.203  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.911   0.854   2.064  0.00  0.00           O+0
HETATM   39  H   UNK     0      -4.302  -0.630   4.041  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.065  -2.139   3.442  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.088  -0.645   3.601  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.703  -0.580   1.203  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.315   0.406  -2.120  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.619  -0.520   2.406  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.218   0.851   0.965  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.184  -0.968   0.937  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.537   2.735  -1.882  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.392   2.644  -0.246  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.990   3.477   1.029  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.990   3.569   2.468  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.020  -0.963  -1.600  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.404   0.445  -3.467  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.142   1.451  -4.917  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.715   1.844  -3.141  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.910  -3.540  -1.422  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.062  -4.485  -0.542  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.308  -3.205   1.132  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.471  -1.192   2.526  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   43                                                       
CONECT    6    4    7   26                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2   44                                                  
CONECT    9    7   10   11   45                                             
CONECT   10    9   46                                                       
CONECT   11    9   12   20   25                                             
CONECT   12   11   13   47   48                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15   49                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   50                                                       
CONECT   17   15   18   37                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20   13                                                  
CONECT   20   19   21   11   51                                             
CONECT   21   20   22   52                                                  
CONECT   22   21   23   53                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   11                                                  
CONECT   26   25   27    6                                                  
CONECT   27   26   54                                                       
CONECT   28   18   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32   55                                                  
CONECT   32   31   33   56                                                  
CONECT   33   32   34   57                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   58                                                       
CONECT   36   34   37   30                                                  
CONECT   37   36   38   17                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    5                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   27                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   35                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

RDKit          3D

58 64  0  0  0  0  0  0  0  0999 V2000
   -5.0744   -1.0407    3.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145   -0.6055    1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555   -0.4234    1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031   -0.0150   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2787    0.1519   -1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    0.2125   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    0.0225    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071   -0.3862    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    0.2061    0.1022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9395   -1.0483    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    0.7600   -1.2029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6691    2.1889   -0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    1.8483   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    2.5265    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9908    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    2.6775    2.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    0.7765    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    0.0912   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    0.6325   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    0.1053   -1.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3878    0.5685   -3.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    1.1357   -3.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    1.3518   -3.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    1.8900   -4.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    0.9021   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    0.6624   -1.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677    0.8608   -2.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -1.1855   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -1.8418   -1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -1.7751   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -2.9956   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -3.5356   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753   -2.8259    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040   -1.6003    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -0.8605    2.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -1.0588    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392    0.2274    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.8538    2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -0.6295    4.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652   -2.1393    3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0879   -0.6449    3.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7027   -0.5798    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146    0.4056   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.5203    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    0.8506    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -0.9678    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    2.7349   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    2.6440   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    3.4768    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903    3.5691    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -0.9630   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.4454   -3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    1.4507   -4.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154    1.8444   -3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -3.5396   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -4.4851   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -3.2048    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715   -1.1921    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 18 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
  8  2  1  0
 20 11  1  0
 36 30  1  0
 26  6  1  0
 25 11  1  0
 19 13  1  0
 37 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 16 50  1  0
 20 51  1  6
 21 52  1  0
 22 53  1  0
 27 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 35 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₂₀O₈

Average Mass

508.4820 Da

Monoisotopic Mass

508.11582 Da

IUPAC Name

(1S,17S,29R)-5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0^{1,21}.0^{3,16}.0^{6,15}.0^{8,13}.0^{23,28}]nonacosa-3,5,8(13),9,11,15,18,21,23,25,27-undecaene-7,14,20-trione

Traditional Name

(1S,17S,29R)-5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0^{1,21}.0^{3,16}.0^{6,15}.0^{8,13}.0^{23,28}]nonacosa-3,5,8(13),9,11,15,18,21,23,25,27-undecaene-7,14,20-trione

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(O)=C3C(=O)C=C[C@H]4C5=C6C(=O)C7=C(C(O)=CC=C7)C(=O)C6=C(O)C=C5C[C@@]34[C@H](O)C2=C1

InChI Identifier

InChI=1S/C30H20O8/c1-11-7-14-22(18(33)8-11)28(37)25-17(32)6-5-15-20-12(10-30(15,25)29(14)38)9-19(34)23-24(20)26(35)13-3-2-4-16(31)21(13)27(23)36/h2-9,15,29,31,33-34,37-38H,10H2,1H3/t15-,29?,30-/m0/s1

InChI Key

PJYUJLPOYGUINZ-DTMPFKAESA-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
Torrubiella	NPAtlas	23010900

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	3.42	ALOGPS
logP	4.78	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	5.37	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.36 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	139.76 m³·mol⁻¹	ChemAxon
Polarizability	51.79 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Torrubiellin A (NP0011114)

MOL for NP0011114 (Torrubiellin A)

3D MOL for NP0011114 (Torrubiellin A)

3D SDF for NP0011114 (Torrubiellin A)

3D-SDF for NP0011114 (Torrubiellin A)

PDB for NP0011114 (Torrubiellin A)

3D PDB for NP0011114 (Torrubiellin A)

SMILES for NP0011114 (Torrubiellin A)

INCHI for NP0011114 (Torrubiellin A)

Structure for NP0011114 (Torrubiellin A)

3D Structure for NP0011114 (Torrubiellin A)