NP-MRD: Showing NP-Card for Thielavialide E (NP0012899)

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Record Information

Version

2.0

Created at

2021-01-05 22:26:30 UTC

Updated at

2021-07-15 17:13:01 UTC

NP-MRD ID

NP0012899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thielavialide E

Provided By

NPAtlas

Description

Thielavialide E is found in Thielavia sp. PA0001. Thielavialide E was first documented in 2014 (PMID: 24882589). Based on a literature review very few articles have been published on (3S,6'S,7R)-5-[(3S,6'S,7R)-7-(acetyloxy)-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-5-ylidene]-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-7-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

 86 91  0  0  0  0            999 V2000
   -0.5302   -0.9060   -4.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.2488   -3.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    0.5858   -3.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    0.8624   -2.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    1.8982   -1.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1092    3.0865   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623    2.5410   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    3.4185   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    2.0341   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    1.0548    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465    0.2158    1.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8131    0.2405    0.6994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6716   -0.7337    1.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9978   -0.8185    0.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7251   -1.3012   -0.6364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6918   -0.4346   -1.2790 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3555    1.4850    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5559    0.1472    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -0.3178    2.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4740   -1.6215    2.9476 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3767   -2.6566    2.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -2.8499    3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1120   -1.9476    3.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -1.9326    2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -2.9090    3.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2617    1.2031    0.6227 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1219    2.0629   -0.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9040    0.7208   -1.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.3426   -1.3756   -3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -2.0490   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    3.3675    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    2.9798    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -1.0417    4.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5353   -3.8015    2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4672    1.4427    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7517    1.8770    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5249   -0.7194    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -2.3662    1.6241 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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
   -0.5302   -0.9060   -4.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.2488   -3.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8446    0.8624   -2.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8296   -0.3984   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6951    0.5018   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2397   -2.3662    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
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 40 81  1  1
 41 82  1  0
 41 83  1  0
 41 84  1  0
 44 85  1  0
 44 86  1  0
M  END


  Mrv1652307012122003D          

 86 91  0  0  0  0            999 V2000
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 45  5  1  0  0  0  0
 20  9  1  0  0  0  0
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 44 33  1  0  0  0  0
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 35 73  1  0  0  0  0
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 41 84  1  0  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C(=O)O[C@@]1(C(=O)\C(=C2\C(=O)[C@@](OC(=O)C([H])([H])[H])(C(=O)C3=C2C([H])([H])[C@@]2(OC3([H])[H])O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C2=C(C1=O)C([H])([H])O[C@@]1(O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O12/c1-17-9-7-11-33(43-17)13-21-23(15-41-33)27(37)31(5,45-19(3)35)29(39)25(21)26-22-14-34(12-8-10-18(2)44-34)42-16-24(22)28(38)32(6,30(26)40)46-20(4)36/h17-18H,7-16H2,1-6H3/b26-25+/t17-,18-,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
YAQIROOPLDGZNT-MIGVGBRMSA-N

> <FORMULA>
C34H40O12

> <MOLECULAR_WEIGHT>
640.682

> <EXACT_MASS>
640.251976728

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.20131703237294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6'S,7R)-5-[(3S,6'S,7R)-7-(acetyloxy)-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-5-ylidene]-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-7-yl acetate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.451704801999999

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.094252335432943

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.449130192022438

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7615956177892644

> <JCHEM_POLAR_SURFACE_AREA>
157.79999999999998

> <JCHEM_REFRACTIVITY>
161.46120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6'S,7R)-5-[(3S,6'S,7R)-7-(acetyloxy)-6',7-dimethyl-6,8-dioxo-1,4-dihydrospiro[2-benzopyran-3,2'-oxane]-5-ylidene]-6',7-dimethyl-6,8-dioxo-1,4-dihydrospiro[2-benzopyran-3,2'-oxane]-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
   -0.5302   -0.9060   -4.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8446    0.8624   -2.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    1.8982   -1.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1092    3.0865   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623    2.5410   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    3.4185   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    2.0341   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    1.0548    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465    0.2158    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    0.2405    0.6994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6716   -0.7337    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9978   -0.8185    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7251   -1.3012   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918   -0.4346   -1.2790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3395   -1.0879   -2.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6559   -2.8499    3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -4.0548    2.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -1.9476    3.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3986   -2.9090    3.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -1.1197    1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -0.2912    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -0.1057   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658    0.1203   -0.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2617    1.2031    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308    2.4497   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    2.0629   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040    0.7208   -1.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6323    0.8134   -2.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    0.4363   -1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -1.0446    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3854    1.6568   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4069    0.2343    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6640   -1.2055   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584   -2.3664   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949    0.5271   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -0.3984   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426   -1.3756   -3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -2.0490   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    3.3675    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    2.9798    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -1.0417    4.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -2.6022    4.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -0.9987    4.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -4.8481    3.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -3.8015    2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -4.3716    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -1.2312   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
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  5  7  1  0
  7  8  2  0
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  9 10  2  0
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 12 19  1  6
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 10 21  1  0
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 44 33  1  0
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 44 86  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.530  -0.906  -4.435  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.040   0.249  -3.597  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.146   0.586  -3.824  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.845   0.862  -2.671  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.461   1.898  -1.862  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.109   3.087  -2.648  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.762   2.541  -1.290  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.289   3.418  -1.959  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.222   2.034  -0.019  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.631   1.055   0.668  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.446   0.216   1.530  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.813   0.241   0.699  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.672  -0.734   1.473  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.998  -0.819   0.774  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.725  -1.301  -0.636  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.692  -0.435  -1.279  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.340  -1.088  -2.622  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.557  -0.229  -0.550  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.356   1.485   0.816  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.481   2.555   0.630  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.246   0.792   0.372  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.556   0.147   1.139  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.056  -0.318   2.467  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.661   0.419   3.095  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.474  -1.621   2.948  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.673  -1.559   4.513  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.377  -2.657   2.715  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.656  -2.850   3.192  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.469  -4.055   2.835  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.112  -1.948   3.956  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.865  -1.933   2.504  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.399  -2.909   3.065  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.518  -1.120   1.478  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.848  -0.291   0.638  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.447  -0.106  -0.597  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.966   0.120  -0.343  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.262   1.203   0.623  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.731   2.450  -0.143  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.122   2.063  -0.669  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.904   0.721  -1.378  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.632   0.813  -2.692  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.583   0.436  -1.580  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.505  -1.045   0.159  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.992  -1.284   1.405  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.385   1.657  -0.698  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.484   2.083  -0.516  0.00  0.00           O+0
HETATM   47  H   UNK     0       0.303  -1.621  -4.593  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.334  -1.465  -3.926  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.829  -0.553  -5.451  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.049   4.043  -2.073  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.432   3.165  -3.593  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.209   2.992  -2.765  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.302  -0.851   1.466  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.893   0.649   2.441  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.756  -0.476   2.543  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.133  -1.725   1.418  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.669  -1.492   1.328  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.407   0.234   0.750  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.664  -1.206  -1.218  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.458  -2.366  -0.585  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.195   0.527  -1.555  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.830  -0.398  -3.297  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.343  -1.376  -3.056  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.811  -2.049  -2.458  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.911   3.368   0.017  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.267   2.980   1.632  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.196  -1.042   4.961  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.661  -2.602   4.884  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.576  -0.999   4.747  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.183  -4.848   3.576  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.535  -3.801   2.902  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.183  -4.372   1.816  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.546  -1.231  -1.024  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.291   0.297  -1.535  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.467   1.443   1.335  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.167   0.938   1.246  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.120   2.590  -1.046  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.768   3.302   0.536  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.752   1.877   0.213  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.524   2.824  -1.337  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.359  -0.110  -0.809  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.231   0.133  -3.447  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.695   0.502  -2.520  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.667   1.880  -3.019  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.525  -0.719   2.190  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.240  -2.366   1.624  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   45                                             
CONECT    6    5   50   51   52                                             
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12   53   54                                             
CONECT   12   11   13   19   18                                             
CONECT   13   12   14   55   56                                             
CONECT   14   13   15   57   58                                             
CONECT   15   14   16   59   60                                             
CONECT   16   15   17   18   61                                             
CONECT   17   16   62   63   64                                             
CONECT   18   16   12                                                       
CONECT   19   12   20                                                       
CONECT   20   19    9   65   66                                             
CONECT   21   10   22   45                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   31                                             
CONECT   26   25   67   68   69                                             
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   70   71   72                                             
CONECT   30   28                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   44                                                  
CONECT   34   33   35   22                                                  
CONECT   35   34   36   73   74                                             
CONECT   36   35   37   43   42                                             
CONECT   37   36   38   75   76                                             
CONECT   38   37   39   77   78                                             
CONECT   39   38   40   79   80                                             
CONECT   40   39   41   42   81                                             
CONECT   41   40   82   83   84                                             
CONECT   42   40   36                                                       
CONECT   43   36   44                                                       
CONECT   44   43   33   85   86                                             
CONECT   45   21   46    5                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  182    0
END

RDKit          3D

86 91  0  0  0  0  0  0  0  0999 V2000
   -0.5302   -0.9060   -4.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.2488   -3.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    0.5858   -3.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4605    1.8982   -1.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1092    3.0865   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623    2.5410   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    3.4185   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4465    0.2158    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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 44 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S,6's,7R)-5-[(3S,6's,7R)-7-(Acetyloxy)-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-5-ylidene]-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-7-yl acetic acid	Generator

Chemical Formula

C₃₄H₄₀O₁₂

Average Mass

640.6820 Da

Monoisotopic Mass

640.25198 Da

IUPAC Name

(3S,6'S,7R)-5-[(3S,6'S,7R)-7-(acetyloxy)-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-5-ylidene]-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-7-yl acetate

Traditional Name

(3S,6'S,7R)-5-[(3S,6'S,7R)-7-(acetyloxy)-6',7-dimethyl-6,8-dioxo-1,4-dihydrospiro[2-benzopyran-3,2'-oxane]-5-ylidene]-6',7-dimethyl-6,8-dioxo-1,4-dihydrospiro[2-benzopyran-3,2'-oxane]-7-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC[C@@]2(CC3=C(CO2)C(=O)[C@](C)(OC(C)=O)C(=O)\C3=C2/C3=C(CO[C@]4(CCC[C@H](C)O4)C3)C(=O)[C@](C)(OC(C)=O)C2=O)O1

InChI Identifier

InChI=1S/C34H40O12/c1-17-9-7-11-33(43-17)13-21-23(15-41-33)27(37)31(5,45-19(3)35)29(39)25(21)26-22-14-34(12-8-10-18(2)44-34)42-16-24(22)28(38)32(6,30(26)40)46-20(4)36/h17-18H,7-16H2,1-6H3/b26-25+/t17-,18-,31-,32-,33-,34-/m0/s1

InChI Key

YAQIROOPLDGZNT-MIGVGBRMSA-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
Thielavia sp. PA0001	NPAtlas	24882589

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	3.12	ALOGPS
logP	3.45	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	5.45	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	157.8 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	161.46 m³·mol⁻¹	ChemAxon
Polarizability	65.2 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	No	ChemAxon

External Links

NPAtlas ID

NPA010349

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442636

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585958

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wijeratne EM, Espinosa-Artiles P, Gruener R, Gunatilaka AA: Thielavialides A-E, nor-spiro-azaphilones, and a bis-spiro-azaphilone from Thielavia sp. PA0001, an endophytic fungus isolated from aeroponically grown Physalis alkekengi. J Nat Prod. 2014 Jun 27;77(6):1467-72. doi: 10.1021/np500237h. Epub 2014 Jun 2. [PubMed:24882589 ]

Showing NP-Card for Thielavialide E (NP0012899)

MOL for NP0012899 (Thielavialide E)

3D MOL for NP0012899 (Thielavialide E)

3D SDF for NP0012899 (Thielavialide E)

3D-SDF for NP0012899 (Thielavialide E)

PDB for NP0012899 (Thielavialide E)

3D PDB for NP0012899 (Thielavialide E)

SMILES for NP0012899 (Thielavialide E)

INCHI for NP0012899 (Thielavialide E)

Structure for NP0012899 (Thielavialide E)

3D Structure for NP0012899 (Thielavialide E)