NP-MRD: Showing NP-Card for Tuberculatin (NP0024250)

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Record Information

Version

2.0

Created at

2021-06-19 16:41:15 UTC

Updated at

2021-06-29 23:48:27 UTC

NP-MRD ID

NP0024250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tuberculatin

Provided By

JEOL Database JEOL Logo

Description

Tuberculatin is found in Garcinia subelliptica Merr., Haplophyllum patavinum, Justicia ciliata, Rostellularia procumbens, Ruta tuberculata and Usticia procumbens. Tuberculatin was first documented in 2002 (Innocenti, G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122213D          

 61 66  0  0  0  0            999 V2000
    3.6615    2.8444    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    2.9679    1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122213D          

 61 66  0  0  0  0            999 V2000
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    0.0111   -3.7904    1.2429 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3476    2.0007    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5178   -1.7684    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1013   -2.1645   -3.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -1.0748   -7.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -2.6701   -7.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3608    3.2967   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    4.2822   -3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7327   -3.6348    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 29  5  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 17  2  0  0  0  0
 10 11  1  0  0  0  0
 18 19  2  0  0  0  0
 19 29  1  0  0  0  0
 18 17  1  0  0  0  0
 11 12  1  1  0  0  0
 15 16  1  0  0  0  0
 20 21  2  0  0  0  0
 11 15  1  0  0  0  0
 17 37  1  0  0  0  0
 37 36  1  0  0  0  0
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 34 18  1  0  0  0  0
 21 22  1  0  0  0  0
 34 35  2  0  0  0  0
  3 31  2  0  0  0  0
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  8 15  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
  4  5  2  0  0  0  0
 13 14  1  0  0  0  0
 29 30  2  0  0  0  0
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  8  9  1  0  0  0  0
 24 26  1  0  0  0  0
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  6  7  1  0  0  0  0
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  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC2=C3C(C(=O)OC3([H])[H])=C(C3=C([H])C([H])=C4OC([H])([H])OC4=C3[H])C3=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C23)[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H24O11/c1-31-17-6-13-14(7-18(17)32-2)22(37-25-23(28)26(30,9-27)10-34-25)15-8-33-24(29)21(15)20(13)12-3-4-16-19(5-12)36-11-35-16/h3-7,23,25,27-28,30H,8-11H2,1-2H3/t23-,25-,26-/m0/s1

> <INCHI_KEY>
XIARCTMJGANPJU-RNXOBYDBSA-N

> <FORMULA>
C26H24O11

> <MOLECULAR_WEIGHT>
512.467

> <EXACT_MASS>
512.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
51.58236280876679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.3952463069999983

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.04579398333287

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847821575164264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423881638379836

> <JCHEM_POLAR_SURFACE_AREA>
142.37

> <JCHEM_REFRACTIVITY>
125.29979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 66  0  0  0  0  0  0  0  0999 V2000
    3.6615    2.8444    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1791   -2.8572    4.7149 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2875   -2.9371    6.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9884   -0.6958   -3.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4073   -1.0964   -5.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -1.6377   -5.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -1.7290   -3.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -2.0465   -6.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -1.7391   -7.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -1.0982   -6.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -0.2403   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    0.9405   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    1.9952   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289    3.1535   -1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9550   -3.9131   -2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0111   -3.7904    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    2.0007    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5178   -1.7684    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -4.3368    4.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -4.9199    3.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -3.5698    6.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955   -1.8407    4.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074   -2.7927    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586   -3.7749    4.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -1.6505    4.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206   -0.2865    5.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.3283   -2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -0.1977   -4.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -2.1645   -3.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -1.0748   -7.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -2.6701   -7.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    1.0260   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    2.5427   -3.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    3.2967   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    4.2822   -3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -4.4650    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -3.6348    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 29  5  1  0
  9 10  1  0
  5  6  1  0
  6 17  2  0
 10 11  1  0
 18 19  2  0
 19 29  1  0
 18 17  1  0
 11 12  1  1
 15 16  1  0
 20 21  2  0
 11 15  1  0
 17 37  1  0
 37 36  1  0
 36 34  1  0
 34 18  1  0
 21 22  1  0
 34 35  2  0
  3 31  2  0
 22 23  2  0
 11 13  1  0
 19 20  1  0
 24 25  2  0
 31 32  1  0
 25 20  1  0
 32 33  1  0
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  3  2  1  0
  3  4  1  0
  2  1  1  0
 23 24  1  0
  4  5  2  0
 13 14  1  0
 29 30  2  0
 30 31  1  0
  8  9  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
  6  7  1  0
 15 49  1  1
  8 42  1  6
 10 43  1  0
 10 44  1  0
 12 45  1  0
 16 50  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
  4 41  1  0
 30 56  1  0
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 33 58  1  0
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  1 38  1  0
  1 39  1  0
  1 40  1  0
 27 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.662   2.844   2.506  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.243   2.968   1.154  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.606   1.895   0.583  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.223   0.743   1.276  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.579  -0.339   0.635  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.225  -1.512   1.341  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.483  -1.647   2.681  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.812  -2.141   2.908  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.845  -3.583   2.887  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.404  -4.034   4.134  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.179  -2.857   4.715  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.287  -2.937   6.140  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.598  -2.756   4.131  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.369  -3.853   4.636  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.262  -1.714   4.312  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.906  -0.441   4.351  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.531  -2.521   0.703  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.224  -2.417  -0.635  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.584  -1.310  -1.408  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.245  -1.250  -2.839  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.988  -0.696  -3.261  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.321  -0.616  -4.617  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.407  -1.096  -5.529  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.793  -1.638  -5.133  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.148  -1.729  -3.804  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.550  -2.046  -6.187  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.669  -1.739  -7.287  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.558  -1.098  -6.880  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.274  -0.240  -0.753  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.669   0.941  -1.431  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.325   1.995  -0.786  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.729   3.154  -1.402  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.441   3.306  -2.785  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.515  -3.624  -1.020  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.955  -3.913  -2.113  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.636  -4.391   0.106  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.011  -3.790   1.243  0.00  0.00           C+0
HETATM   38  H   UNK     0       4.348   2.001   2.634  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.205   3.756   2.772  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.801   2.764   3.179  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.413   0.671   2.343  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.518  -1.768   2.153  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.579  -4.337   4.790  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.021  -4.920   3.954  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.019  -3.570   6.304  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.096  -1.841   4.468  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.607  -2.793   3.038  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.259  -3.775   4.244  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.398  -1.651   4.987  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.121  -0.287   5.292  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.699  -0.328  -2.523  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.267  -0.198  -4.941  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.101  -2.164  -3.523  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.196  -1.075  -7.982  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.422  -2.670  -7.811  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.447   1.026  -2.491  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.951   2.543  -3.381  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.361   3.297  -2.967  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.821   4.282  -3.100  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.800  -4.465   1.581  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.733  -3.635   2.029  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1                                                       
CONECT    3   31    2    4                                                  
CONECT    4    3    5   41                                                  
CONECT    5   29    6    4                                                  
CONECT    6    5   17    7                                                  
CONECT    7    8    6                                                       
CONECT    8    7   15    9   42                                             
CONECT    9   10    8                                                       
CONECT   10    9   11   43   44                                             
CONECT   11   10   12   15   13                                             
CONECT   12   11   45                                                       
CONECT   13   11   14   46   47                                             
CONECT   14   13   48                                                       
CONECT   15   16   11    8   49                                             
CONECT   16   15   50                                                       
CONECT   17    6   18   37                                                  
CONECT   18   19   17   34                                                  
CONECT   19   18   29   20                                                  
CONECT   20   21   19   25                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   23   52                                                  
CONECT   23   22   24   28                                                  
CONECT   24   25   23   26                                                  
CONECT   25   24   20   53                                                  
CONECT   26   24   27                                                       
CONECT   27   26   28   54   55                                             
CONECT   28   27   23                                                       
CONECT   29    5   19   30                                                  
CONECT   30   29   31   56                                                  
CONECT   31    3   32   30                                                  
CONECT   32   31   33                                                       
CONECT   33   32   57   58   59                                             
CONECT   34   36   18   35                                                  
CONECT   35   34                                                            
CONECT   36   37   34                                                       
CONECT   37   17   36   60   61                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    4                                                            
CONECT   42    8                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   25                                                            
CONECT   54   27                                                            
CONECT   55   27                                                            
CONECT   56   30                                                            
CONECT   57   33                                                            
CONECT   58   33                                                            
CONECT   59   33                                                            
CONECT   60   37                                                            
CONECT   61   37                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

RDKit          3D

61 66  0  0  0  0  0  0  0  0999 V2000
    3.6615    2.8444    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    2.9679    1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    1.8948    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    0.7433    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.3388    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.5118    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -1.6470    2.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -2.1407    2.9082 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8451   -3.5834    2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -4.0342    4.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -2.8572    4.7149 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2875   -2.9371    6.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980   -2.7559    4.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691   -3.8529    4.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9056   -0.4406    4.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311   -2.5212    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242   -2.4173   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836   -1.3096   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3207   -0.6158   -4.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -1.0964   -5.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -1.6377   -5.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -1.7290   -3.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -2.0465   -6.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -1.7391   -7.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -1.0982   -6.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -0.2403   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    0.9405   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    1.9952   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289    3.1535   -1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    3.3060   -2.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -3.6242   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -3.9131   -2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -4.3908    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111   -3.7904    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    2.0007    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046    3.7564    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    2.7636    3.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    0.6712    2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -1.7684    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -4.3368    4.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -4.9199    3.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -3.5698    6.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955   -1.8407    4.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074   -2.7927    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586   -3.7749    4.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -1.6505    4.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206   -0.2865    5.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.3283   -2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -0.1977   -4.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -2.1645   -3.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -1.0748   -7.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -2.6701   -7.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    1.0260   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    2.5427   -3.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    3.2967   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    4.2822   -3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -4.4650    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -3.6348    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 29  5  1  0
  9 10  1  0
  5  6  1  0
  6 17  2  0
 10 11  1  0
 18 19  2  0
 19 29  1  0
 18 17  1  0
 11 12  1  1
 15 16  1  0
 20 21  2  0
 11 15  1  0
 17 37  1  0
 37 36  1  0
 36 34  1  0
 34 18  1  0
 21 22  1  0
 34 35  2  0
  3 31  2  0
 22 23  2  0
 11 13  1  0
 19 20  1  0
 24 25  2  0
 31 32  1  0
 25 20  1  0
 32 33  1  0
  8 15  1  0
  3  2  1  0
  3  4  1  0
  2  1  1  0
 23 24  1  0
  4  5  2  0
 13 14  1  0
 29 30  2  0
 30 31  1  0
  8  9  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
  6  7  1  0
 15 49  1  1
  8 42  1  6
 10 43  1  0
 10 44  1  0
 12 45  1  0
 16 50  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
  4 41  1  0
 30 56  1  0
 37 60  1  0
 37 61  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 27 54  1  0
 27 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₄O₁₁

Average Mass

512.4670 Da

Monoisotopic Mass

512.13186 Da

IUPAC Name

9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

Traditional Name

9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC2=C3C(C(=O)OC3([H])[H])=C(C3=C([H])C([H])=C4OC([H])([H])OC4=C3[H])C3=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C23)[C@]1([H])O[H]

InChI Identifier

InChI=1S/C26H24O11/c1-31-17-6-13-14(7-18(17)32-2)22(37-25-23(28)26(30,9-27)10-34-25)15-8-33-24(29)21(15)20(13)12-3-4-16-19(5-12)36-11-35-16/h3-7,23,25,27-28,30H,8-11H2,1-2H3/t23-,25-,26-/m0/s1

InChI Key

XIARCTMJGANPJU-RNXOBYDBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Garcinia subelliptica	Plant	KNApSAcK
Haplophyllum patavinum	JEOL database	Innocenti, G., et al, Chem. Pharm. Bull. 50, 844 (2002)
Justicia ciliata	Plant	KNApSAcK
Justicia procumbens	-	KNApSAcK
Ruta tuberculata	Plant	KNApSAcK
Usticia procumbens	-	KNApSAcK

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	1.73	ALOGPS
logP	1.4	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.3 m³·mol⁻¹	ChemAxon
Polarizability	51.58 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Innocenti, G., et al. (2002). Innocenti, G., et al, Chem. Pharm. Bull. 50, 844 (2002). Chem. Pharm. Bull..

Showing NP-Card for Tuberculatin (NP0024250)

MOL for NP0024250 (Tuberculatin)

3D MOL for NP0024250 (Tuberculatin)

3D SDF for NP0024250 (Tuberculatin)

3D-SDF for NP0024250 (Tuberculatin)

PDB for NP0024250 (Tuberculatin)

3D PDB for NP0024250 (Tuberculatin)

SMILES for NP0024250 (Tuberculatin)

INCHI for NP0024250 (Tuberculatin)

Structure for NP0024250 (Tuberculatin)

3D Structure for NP0024250 (Tuberculatin)