NP-MRD: Showing NP-Card for Thielavin U (NP0013699)

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Record Information

Version

2.0

Created at

2021-01-05 22:59:18 UTC

Updated at

2024-09-03 04:22:18 UTC

NP-MRD ID

NP0013699

Natural Product DOI

https://doi.org/10.57994/2810

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thielavin U

Provided By

NPAtlas

Description

Thielavin U is found in Setophoma sp. Thielavin U was first documented in 2015 (PMID: 25586883). Based on a literature review very few articles have been published on 3-hydroxy-2,5,6-trimethylphenyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119493D          

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     RDKit          3D

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M  END


  Mrv1652306242119493D          

 63 65  0  0  0  0            999 V2000
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    2.3662   -2.3885   -1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -1.9827   -2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -1.0482   -2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002    0.3503   -1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2306   -2.7179   -2.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5293   -3.0417   -3.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433   -3.6461   -2.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5946    4.8801    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    3.4778    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6688    1.6354    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4464    0.8884    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3657    0.9444   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2602   -3.3080   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4111   -4.6884   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -4.3753   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -0.9414   -3.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    0.0956   -3.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    0.8814   -4.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    0.8295   -2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -1.8614    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5929   -1.2756    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  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
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 17 30  1  0  0  0  0
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 32 33  1  0  0  0  0
  8 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34  2  1  0  0  0  0
 32 12  1  0  0  0  0
 28 21  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  5 40  1  0  0  0  0
  7 41  1  0  0  0  0
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 33 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C(=O)OC2=C(C(=C(C(=O)OC3=C(C(=C([H])C(O[H])=C3C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(O[H])=C2C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(O[H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O8/c1-11-9-19(29)16(6)24(13(11)3)34-27(33)22-14(4)15(5)25(17(7)23(22)31)35-26(32)21-12(2)8-18(28)10-20(21)30/h8-10,28-31H,1-7H3

> <INCHI_KEY>
AJZDPYIXYWYKSD-UHFFFAOYSA-N

> <FORMULA>
C27H28O8

> <MOLECULAR_WEIGHT>
480.513

> <EXACT_MASS>
480.178417862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.09912891811218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,5,6-trimethylphenyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoate

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
8.975805079999999

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.70620411559609

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.617355589504246

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0064300541975095

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
132.87579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,5,6-trimethylphenyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
   -6.7607   -0.6311    3.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1876    1.0230   -0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0410    0.4964    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4002    0.3503   -1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472   -1.4077   -2.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306   -2.7179   -2.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5293   -3.0417   -3.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433   -3.6461   -2.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -3.2900   -2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -4.2925   -2.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1856    0.0589   -3.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.4992   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5743    0.4231    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -0.1915    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    1.6354    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.9585    1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    0.8884    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -0.0391    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    0.3792   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    0.8746   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    0.9444   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7174   -0.6227   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602   -3.3080   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4111   -4.6884   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -4.3753   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -0.9414   -3.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7327    0.8814   -4.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    0.8295   -2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -1.8614    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604   -1.1807    3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -1.2756    1.3119 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
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 17 18  1  0
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 21 22  2  0
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 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
  8 34  2  0
 34 35  1  0
 34  2  1  0
 32 12  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
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 14 44  1  0
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 23 50  1  0
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 31 57  1  0
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 31 59  1  0
 33 60  1  0
 35 61  1  0
 35 62  1  0
 35 63  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      -6.761  -0.631   3.356  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.950   0.471   2.792  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.494   1.735   2.766  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.772   2.816   2.243  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.306   4.026   2.225  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.478   2.552   1.749  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.732   3.697   1.199  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.931   1.310   1.770  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.674   1.068   1.290  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.283   0.915  -0.022  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.188   1.023  -0.877  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.894   0.641  -0.394  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.041   0.496   0.614  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.325   0.639   2.039  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.341   0.205   0.280  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.398   0.024   1.315  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.677   0.066  -1.029  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.006  -0.237  -1.412  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.322  -1.537  -1.709  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.366  -2.389  -1.615  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.639  -1.983  -2.113  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.659  -1.048  -2.211  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.400   0.350  -1.885  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.947  -1.408  -2.597  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.231  -2.718  -2.890  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.529  -3.042  -3.272  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.243  -3.646  -2.798  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.935  -3.290  -2.409  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.011  -4.293  -2.346  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.783   0.203  -2.048  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.186   0.059  -3.473  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.546   0.499  -1.715  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.396   0.626  -2.774  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.691   0.247   2.306  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.048  -1.061   2.302  0.00  0.00           C+0
HETATM   36  H   UNK     0      -7.836  -0.343   3.440  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.377  -0.800   4.402  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.700  -1.543   2.739  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.488   1.860   3.161  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.595   4.880   2.174  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.691   3.478   0.926  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.851   4.618   1.828  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.239   3.953   0.221  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.574   0.423   2.679  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.033  -0.192   2.306  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.669   1.635   2.330  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.264  -0.959   1.841  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.446   0.888   2.006  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.384  -0.039   0.818  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.112   0.379  -0.789  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.692   0.875  -2.528  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.366   0.944  -1.981  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.717  -0.623  -2.662  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.260  -3.308  -2.641  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.411  -4.688  -3.014  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.079  -4.375  -2.127  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.869  -0.941  -3.814  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.305   0.096  -3.509  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.733   0.881  -4.062  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.345   0.830  -2.822  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.781  -1.861   2.479  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.260  -1.181   3.073  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.593  -1.276   1.312  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   34                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   40                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6   41   42   43                                             
CONECT    8    6    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   44   45   46                                             
CONECT   15   13   16   17                                                  
CONECT   16   15   47   48   49                                             
CONECT   17   15   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   50   51   52                                             
CONECT   24   22   25   53                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   54                                                       
CONECT   27   25   28   55                                                  
CONECT   28   27   29   21                                                  
CONECT   29   28   56                                                       
CONECT   30   17   31   32                                                  
CONECT   31   30   57   58   59                                             
CONECT   32   30   33   12                                                  
CONECT   33   32   60                                                       
CONECT   34    8   35    2                                                  
CONECT   35   34   61   62   63                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    5                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   29                                                            
CONECT   57   31                                                            
CONECT   58   31                                                            
CONECT   59   31                                                            
CONECT   60   33                                                            
CONECT   61   35                                                            
CONECT   62   35                                                            
CONECT   63   35                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

RDKit          3D

63 65  0  0  0  0  0  0  0  0999 V2000
   -6.7607   -0.6311    3.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504    0.4706    2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935    1.7353    2.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7723    2.8161    2.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    4.0258    2.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775    2.5522    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    3.6967    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    1.3104    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    1.0683    1.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.9154   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    1.0230   -0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    0.6411   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.4964    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    0.6394    2.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    0.2045    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    0.0243    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772    0.0657   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -0.2374   -1.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -1.5370   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -2.3885   -1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -1.9827   -2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -1.0482   -2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002    0.3503   -1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472   -1.4077   -2.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306   -2.7179   -2.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5293   -3.0417   -3.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433   -3.6461   -2.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -3.2900   -2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -4.2925   -2.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    0.2025   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.0589   -3.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.4992   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    0.6261   -2.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    0.2470    2.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482   -1.0611    2.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8358   -0.3433    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3772   -0.7998    4.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7003   -1.5434    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4881    1.8604    3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946    4.8801    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    3.4778    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510    4.6184    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    3.9531    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.4231    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -0.1915    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    1.6354    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.9585    1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    0.8884    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -0.0391    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    0.3792   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    0.8746   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    0.9444   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7174   -0.6227   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602   -3.3080   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4111   -4.6884   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -4.3753   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -0.9414   -3.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    0.0956   -3.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    0.8814   -4.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    0.8295   -2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -1.8614    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604   -1.1807    3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -1.2756    1.3119 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
  8 34  2  0
 34 35  1  0
 34  2  1  0
 32 12  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 33 60  1  0
 35 61  1  0
 35 62  1  0
 35 63  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Hydroxy-2,5,6-trimethylphenyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoic acid	Generator

Chemical Formula

C₂₇H₂₈O₈

Average Mass

480.5130 Da

Monoisotopic Mass

480.17842 Da

IUPAC Name

3-hydroxy-2,5,6-trimethylphenyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoate

Traditional Name

3-hydroxy-2,5,6-trimethylphenyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoate

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(O)C=C(O)C=C3C)C(C)=C2O)=C1C

InChI Identifier

InChI=1S/C27H28O8/c1-11-9-19(29)16(6)24(13(11)3)34-27(33)22-14(4)15(5)25(17(7)23(22)31)35-26(32)21-12(2)8-18(28)10-20(21)30/h8-10,28-31H,1-7H3

InChI Key

AJZDPYIXYWYKSD-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 799 MHz, CD3OD, experimental)	livia.soman@unifesp.br	Unifesp - Universidade Federal de São Paulo	Lívia Soman	2024-06-11	View Spectrum

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
Moorena sp.		Not Available
Setophoma sp.	NPAtlas	25586883

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	4.31	ALOGPS
logP	8.98	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.62	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.88 m³·mol⁻¹	ChemAxon
Polarizability	52.1 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA010979

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586148

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

de Medeiros LS, Abreu LM, Nielsen A, Ingmer H, Larsen TO, Nielsen KF, Rodrigues-Filho E: Dereplication-guided isolation of depsides thielavins S-T and lecanorins D-F from the endophytic fungus Setophoma sp. Phytochemistry. 2015 Mar;111:154-62. doi: 10.1016/j.phytochem.2014.12.020. Epub 2015 Jan 10. [PubMed:25586883 ]
DOI: 10.1016/j.phytochem.2014.12.020
PMID: 25586883

Showing NP-Card for Thielavin U (NP0013699)

MOL for NP0013699 (Thielavin U)

3D MOL for NP0013699 (Thielavin U)

3D SDF for NP0013699 (Thielavin U)

3D-SDF for NP0013699 (Thielavin U)

PDB for NP0013699 (Thielavin U)

3D PDB for NP0013699 (Thielavin U)

SMILES for NP0013699 (Thielavin U)

INCHI for NP0013699 (Thielavin U)

Structure for NP0013699 (Thielavin U)

3D Structure for NP0013699 (Thielavin U)