NP-MRD: Showing NP-Card for Pestalachloride C (NP0007923)

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Record Information

Version

2.0

Created at

2020-12-09 05:28:51 UTC

Updated at

2021-07-15 16:58:56 UTC

NP-MRD ID

NP0007923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pestalachloride C

Provided By

NPAtlas

Description

(1R,10S)-4,6-dichloro-13,15-dihydroxy-3-methoxy-5,9,9-trimethyl-8-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-2,4,6,12(17),13,15-hexaene-16-carbaldehyde belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Pestalachloride C is found in Pestalotiopsis adusta. Pestalachloride C was first documented in 2008 (PMID: 18694644). Based on a literature review very few articles have been published on (1R,10S)-4,6-dichloro-13,15-dihydroxy-3-methoxy-5,9,9-trimethyl-8-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-2,4,6,12(17),13,15-hexaene-16-carbaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106053D          

 48 51  0  0  0  0            999 V2000
   -0.3183   -2.8188   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -2.5453    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -1.5087    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -1.8299    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -3.5129    0.6601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -0.8819    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -1.2629    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    0.4311    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    1.6170    1.9002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    0.7719    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674   -0.2323    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    0.3894    0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5840   -0.3077   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.3902    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -1.9063    1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.7901    2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -1.9125   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -2.9703    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -1.3402   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -0.2730   -1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.2665   -3.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.2269   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    1.4344   -1.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0509    1.4125   -0.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3970    2.5919    0.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1376    3.6260   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.2948    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    2.0899    1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -2.4484   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -3.9382   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -2.3139   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326   -0.4331    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933   -1.7331    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -2.0633    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    0.9901    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.4616    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -3.4796    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -1.7558   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    1.0570   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    1.2702   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    2.3480   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    1.0381   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    4.3242    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    4.2107   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    3.1999   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    4.4016    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    3.1937    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    2.9242    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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 11  3  1  0  0  0  0
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 22 13  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
 12 35  1  1  0  0  0
 15 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  6  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.3183   -2.8188   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -2.5453    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -1.5087    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -1.8299    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -3.5129    0.6601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -0.8819    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -1.2629    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    0.4311    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    1.6170    1.9002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    0.7719    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674   -0.2323    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    0.3894    0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5840   -0.3077   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.3902    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -1.9063    1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.7901    2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -1.9125   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -2.9703    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -1.3402   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -0.2730   -1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.2665   -3.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.2269   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    1.4344   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    1.4125   -0.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3970    2.5919    0.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1376    3.6260   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.2948    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    2.0899    1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -2.4484   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -3.9382   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -2.3139   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326   -0.4331    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933   -1.7331    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -2.0633    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0676   -1.4616    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -3.4796    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -1.7558   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    1.0570   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    1.2702   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    2.3480   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    1.0381   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3541    4.2107   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    3.1999   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    4.4016    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    3.1937    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    2.9242    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
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  6  8  2  0
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 22 13  1  0
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M  END


  Mrv1652306242106053D          

 48 51  0  0  0  0            999 V2000
   -0.3183   -2.8188   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -2.5453    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -1.5087    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -1.8299    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -3.5129    0.6601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -0.8819    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -1.2629    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    0.4311    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    1.6170    1.9002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    0.7719    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674   -0.2323    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    0.3894    0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5840   -0.3077   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.3902    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -1.9063    1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.7901    2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -1.9125   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -2.9703    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -1.3402   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -0.2730   -1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.2665   -3.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.2269   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    1.4344   -1.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0509    1.4125   -0.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3970    2.5919    0.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7465    3.2948    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0676   -1.4616    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -3.4796    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -1.7558   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    1.0570   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    1.2702   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    2.3480   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    1.0381   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    4.3242    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    4.2107   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    3.1999   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    4.4016    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    3.1937    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    2.9242    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 11  3  1  0  0  0  0
 24 12  1  0  0  0  0
 28 10  1  0  0  0  0
 22 13  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
 12 35  1  1  0  0  0
 15 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  6  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C(C([H])=O)C(O[H])=C1[H])[C@]1([H])C3=C(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C2([H])[H])C(Cl)=C(C(Cl)=C3OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20Cl2O5/c1-8-17(22)19(27-4)16-15-11(21(2,3)28-20(16)18(8)23)5-9-12(25)6-13(26)10(7-24)14(9)15/h6-7,11,15,25-26H,5H2,1-4H3/t11-,15+/m0/s1

> <INCHI_KEY>
ANCGXXHYXGKUAF-XHDPSFHLSA-N

> <FORMULA>
C21H20Cl2O5

> <MOLECULAR_WEIGHT>
423.29

> <EXACT_MASS>
422.0687791

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.058943593244564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10S)-4,6-dichloro-13,15-dihydroxy-3-methoxy-5,9,9-trimethyl-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-16-carbaldehyde

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.707317309333334

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.421294835782344

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.614707883056156

> <JCHEM_PKA_STRONGEST_BASIC>
-4.613616519037139

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
108.90180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S)-4,6-dichloro-13,15-dihydroxy-3-methoxy-5,9,9-trimethyl-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-16-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.3183   -2.8188   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -2.5453    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -1.5087    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -1.8299    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -3.5129    0.6601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -0.8819    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -1.2629    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    0.4311    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    1.6170    1.9002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    0.7719    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674   -0.2323    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    0.3894    0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5840   -0.3077   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.3902    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -1.9063    1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.7901    2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -1.9125   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -2.9703    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -1.3402   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -0.2730   -1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.2665   -3.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.2269   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    1.4344   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    1.4125   -0.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3970    2.5919    0.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1376    3.6260   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.2948    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    2.0899    1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -2.4484   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -3.9382   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -2.3139   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326   -0.4331    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933   -1.7331    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -2.0633    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    0.9901    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.4616    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -3.4796    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -1.7558   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    1.0570   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    1.2702   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    2.3480   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    1.0381   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    4.3242    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    4.2107   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    3.1999   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    4.4016    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    3.1937    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    2.9242    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 25 28  1  0
 11  3  1  0
 24 12  1  0
 28 10  1  0
 22 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 12 35  1  1
 15 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  6
 26 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  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      -0.318  -2.819  -1.274  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.402  -2.545   0.115  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.238  -1.509   0.537  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.576  -1.830   0.835  0.00  0.00           C+0
HETATM    5 Cl   UNK     0      -3.070  -3.513   0.660  0.00  0.00          Cl+0
HETATM    6  C   UNK     0      -3.480  -0.882   1.249  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.893  -1.263   1.558  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.067   0.431   1.377  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -4.225   1.617   1.900  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      -1.778   0.772   1.095  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.867  -0.232   0.673  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.449   0.389   0.442  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.584  -0.308  -0.015  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.313  -1.390   0.488  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.952  -1.906   1.813  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.511  -2.790   2.454  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.391  -1.913  -0.173  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.155  -2.970   0.244  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.786  -1.340  -1.401  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.081  -0.273  -1.903  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.498   0.267  -3.112  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.001   0.227  -1.210  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.183   1.434  -1.541  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.051   1.413  -0.660  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.397   2.592   0.120  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.138   3.626  -0.695  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.747   3.295   0.819  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.260   2.090   1.186  0.00  0.00           O+0
HETATM   29  H   UNK     0       0.627  -2.448  -1.721  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.397  -3.938  -1.385  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.145  -2.314  -1.845  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.433  -0.433   2.011  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.393  -1.733   0.694  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.820  -2.063   2.339  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.668   0.990   1.396  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.068  -1.462   2.323  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.010  -3.480   1.067  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.639  -1.756  -1.924  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.999   1.057  -3.511  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.854   1.270  -2.610  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.804   2.348  -1.578  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.883   1.038  -1.197  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.614   4.324   0.012  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.354   4.211  -1.242  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.811   3.200  -1.442  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.740   4.402   0.620  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.711   3.194   1.917  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.739   2.924   0.493  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6   32   33   34                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   28                                                  
CONECT   11   10   12    3                                                  
CONECT   12   11   13   24   35                                             
CONECT   13   12   14   22                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17   37                                                       
CONECT   19   17   20   38                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   39                                                       
CONECT   22   20   23   13                                                  
CONECT   23   22   24   40   41                                             
CONECT   24   23   25   12   42                                             
CONECT   25   24   26   27   28                                             
CONECT   26   25   43   44   45                                             
CONECT   27   25   46   47   48                                             
CONECT   28   25   10                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35   12                                                            
CONECT   36   15                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   21                                                            
CONECT   40   23                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   26                                                            
CONECT   44   26                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   27                                                            
CONECT   48   27                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
   -0.3183   -2.8188   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -2.5453    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -1.5087    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -1.8299    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -3.5129    0.6601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -0.8819    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -1.2629    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    0.4311    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    1.6170    1.9002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    0.7719    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674   -0.2323    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    0.3894    0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5840   -0.3077   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.3902    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -1.9063    1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.7901    2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -1.9125   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -2.9703    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -1.3402   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -0.2730   -1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.2665   -3.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.2269   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    1.4344   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    1.4125   -0.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3970    2.5919    0.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1376    3.6260   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.2948    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    2.0899    1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -2.4484   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -3.9382   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -2.3139   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326   -0.4331    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933   -1.7331    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -2.0633    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    0.9901    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.4616    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -3.4796    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -1.7558   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    1.0570   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    1.2702   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    2.3480   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    1.0381   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    4.3242    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    4.2107   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    3.1999   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    4.4016    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    3.1937    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    2.9242    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 25 28  1  0
 11  3  1  0
 24 12  1  0
 28 10  1  0
 22 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 12 35  1  1
 15 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  6
 26 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀Cl₂O₅

Average Mass

423.2900 Da

Monoisotopic Mass

422.06878 Da

IUPAC Name

(1R,10S)-4,6-dichloro-13,15-dihydroxy-3-methoxy-5,9,9-trimethyl-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-16-carbaldehyde

Traditional Name

(1R,10S)-4,6-dichloro-13,15-dihydroxy-3-methoxy-5,9,9-trimethyl-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-16-carbaldehyde

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C(C)=C(Cl)C2=C1[C@@H]1[C@H](CC3=C(O)C=C(O)C(C=O)=C13)C(C)(C)O2

InChI Identifier

InChI=1S/C21H20Cl2O5/c1-8-17(22)19(27-4)16-15-11(21(2,3)28-20(16)18(8)23)5-9-12(25)6-13(26)10(7-24)14(9)15/h6-7,11,15,25-26H,5H2,1-4H3/t11-,15+/m0/s1

InChI Key

ANCGXXHYXGKUAF-XHDPSFHLSA-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
Pestalotiopsis adusta	NPAtlas	18694644

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Indane
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Aryl-aldehyde
Aryl chloride
Aryl halide
Benzenoid
Vinylogous acid
Ether
Oxacycle
Organooxygen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxygen compound
Aldehyde
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	5.25	ALOGPS
logP	5.71	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	108.9 m³·mol⁻¹	ChemAxon
Polarizability	42.06 Å³	ChemAxon
Number of Rings	4	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

NPA005331

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23330913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44562123

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li E, Jiang L, Guo L, Zhang H, Che Y: Pestalachlorides A-C, antifungal metabolites from the plant endophytic fungus Pestalotiopsis adusta. Bioorg Med Chem. 2008 Sep 1;16(17):7894-9. doi: 10.1016/j.bmc.2008.07.075. Epub 2008 Jul 30. [PubMed:18694644 ]

Showing NP-Card for Pestalachloride C (NP0007923)

MOL for NP0007923 (Pestalachloride C)

3D MOL for NP0007923 (Pestalachloride C)

3D SDF for NP0007923 (Pestalachloride C)

3D-SDF for NP0007923 (Pestalachloride C)

PDB for NP0007923 (Pestalachloride C)

3D PDB for NP0007923 (Pestalachloride C)

SMILES for NP0007923 (Pestalachloride C)

INCHI for NP0007923 (Pestalachloride C)

Structure for NP0007923 (Pestalachloride C)

3D Structure for NP0007923 (Pestalachloride C)