NP-MRD: Showing NP-Card for Benzocamphorin E (NP0009610)

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Record Information

Version

2.0

Created at

2021-01-05 19:13:43 UTC

Updated at

2021-07-15 17:03:45 UTC

NP-MRD ID

NP0009610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Benzocamphorin E

Provided By

NPAtlas

Description

Benzocamphorin E belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Benzocamphorin E is found in Taiwanofungus camphoratus. Based on a literature review very few articles have been published on Benzocamphorin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106373D          

 44 47  0  0  0  0            999 V2000
    4.6061   -1.6427    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -0.7186    1.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    0.0518    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366   -0.4057    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -1.7031    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.3370   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -0.1409   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.1317    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    0.9551    1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   -0.3566    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.0815    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.0999    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -1.1149   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -1.4098   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -0.9113   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -1.1880   -2.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -2.1821   -2.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -2.8006   -2.1768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4260   -1.7223   -1.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    1.5569   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    2.3201   -1.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    2.0119   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    1.2654   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    1.9424   -0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    3.3087   -0.3739 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0280    3.1600   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -1.0917   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1513   -2.4600    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -2.0661    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.6792    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    2.0309    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2118    1.4579    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    1.9047    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -1.7489   -3.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -3.6540   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483   -3.0580   -2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    3.2109   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    3.7515   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    3.8790    0.5458 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
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  6 20  2  0  0  0  0
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 23  3  1  0  0  0  0
 15  7  1  0  0  0  0
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 19 13  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 21 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    4.6061   -1.6427    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -0.7186    1.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    0.0518    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366   -0.4057    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -1.7031    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.3370   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -0.1409   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.1317    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    0.9551    1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   -0.3566    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.0815    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.0999    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -1.1149   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -1.4098   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -0.9113   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -1.1880   -2.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -2.1821   -2.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4260   -1.7223   -1.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2875    1.2654   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    1.9424   -0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    3.3087   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    3.1600   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -1.0917   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -2.3563   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -2.1891    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.4600    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -2.0661    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.6792    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    2.0309    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    0.6760    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    0.7880    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6552    0.8415    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118    1.4579    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    1.9047    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -1.7489   -3.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -3.6540   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0381    3.7515   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    3.8790    0.5458 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
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
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 14 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  2  0
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 23  3  1  0
 15  7  1  0
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 19 13  1  0
  1 27  1  0
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 25 43  1  0
 25 44  1  0
M  END


  Mrv1652306242106373D          

 44 47  0  0  0  0            999 V2000
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    3.8650   -0.7186    1.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    0.0518    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6682    0.3370   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9913   -0.9113   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -1.1880   -2.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1104    2.3201   -1.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    2.0119   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    1.2654   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    1.9424   -0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0579    3.8790    0.5458 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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  6 20  2  0  0  0  0
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 22 23  2  0  0  0  0
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 23  3  1  0  0  0  0
 15  7  1  0  0  0  0
 26 22  1  0  0  0  0
 19 13  1  0  0  0  0
  1 27  1  0  0  0  0
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  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 21 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2OC([H])([H])OC2=C(OC([H])([H])[H])C(=C1C1=C(O[H])C2=C(OC([H])([H])O2)C(OC([H])([H])[H])=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O8/c1-7-9(11(19)15-17(13(7)21-3)25-5-23-15)10-8(2)14(22-4)18-16(12(10)20)24-6-26-18/h19-20H,5-6H2,1-4H3

> <INCHI_KEY>
GCHMSLBRCLIDEX-UHFFFAOYSA-N

> <FORMULA>
C18H18O8

> <MOLECULAR_WEIGHT>
362.334

> <EXACT_MASS>
362.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.254232771122076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-hydroxy-7-methoxy-6-methyl-2H-1,3-benzodioxol-5-yl)-7-methoxy-6-methyl-2H-1,3-benzodioxol-4-ol

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.9713077173333327

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.48378988479394

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.655119077695714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.251343972591359

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
89.69860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-hydroxy-7-methoxy-6-methyl-2H-1,3-benzodioxol-5-yl)-7-methoxy-6-methyl-2H-1,3-benzodioxol-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    4.6061   -1.6427    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -0.7186    1.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    0.0518    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366   -0.4057    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -1.7031    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.3370   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -0.1409   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.1317    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    0.9551    1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   -0.3566    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.0815    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.0999    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -1.1149   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -1.4098   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -0.9113   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -1.1880   -2.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -2.1821   -2.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -2.8006   -2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -1.7223   -1.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    1.5569   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    2.3201   -1.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    2.0119   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    1.2654   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    1.9424   -0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    3.3087   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    3.1600   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -1.0917   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -2.3563   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -2.1891    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.4600    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -2.0661    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.6792    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    2.0309    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    0.6760    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    0.7880    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6552    0.8415    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118    1.4579    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    1.9047    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -1.7489   -3.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -3.6540   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483   -3.0580   -2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    3.2109   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    3.7515   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    3.8790    0.5458 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
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 23  3  1  0
 15  7  1  0
 26 22  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 25 43  1  0
 25 44  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       4.606  -1.643   0.385  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.865  -0.719   1.163  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.925   0.052   0.476  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.637  -0.406   0.341  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.234  -1.703   0.913  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.668   0.337  -0.340  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.694  -0.141  -0.487  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.696   0.132   0.418  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.406   0.955   1.620  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.977  -0.357   0.217  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.984  -0.082   1.128  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.770   1.100   0.923  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.238  -1.115  -0.893  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.259  -1.410  -1.824  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.991  -0.911  -1.600  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.009  -1.188  -2.511  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.865  -2.182  -2.797  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.002  -2.801  -2.177  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.426  -1.722  -1.331  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.040   1.557  -0.881  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.110   2.320  -1.561  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.343   2.012  -0.739  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.288   1.265  -0.064  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.499   1.942  -0.068  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.217   3.309  -0.374  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.028   3.160  -1.149  0.00  0.00           O+0
HETATM   27  H   UNK     0       5.205  -1.092  -0.381  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.937  -2.356  -0.149  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.310  -2.189   1.034  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.151  -2.460   0.098  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.015  -2.066   1.621  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.286  -1.679   1.456  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.524   2.031   1.367  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.040   0.676   2.479  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.347   0.788   1.909  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.655   0.842   0.276  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.212   1.458   1.885  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.179   1.905   0.444  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.216  -1.749  -3.317  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.620  -3.654  -1.589  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.748  -3.058  -2.932  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.379   3.211  -1.956  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.038   3.752  -0.971  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.058   3.879   0.546  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   30   31   32                                             
CONECT    6    4    7   20                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   33   34   35                                             
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   36   37   38                                             
CONECT   13   10   14   19                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16    7                                                  
CONECT   16   15   39                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   40   41                                             
CONECT   19   18   13                                                       
CONECT   20    6   21   22                                                  
CONECT   21   20   42                                                       
CONECT   22   20   23   26                                                  
CONECT   23   22   24    3                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   43   44                                             
CONECT   26   25   22                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   16                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   21                                                            
CONECT   43   25                                                            
CONECT   44   25                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

RDKit          3D

44 47  0  0  0  0  0  0  0  0999 V2000
    4.6061   -1.6427    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -0.7186    1.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    0.0518    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366   -0.4057    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -1.7031    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.3370   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -0.1409   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.1317    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    0.9551    1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   -0.3566    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.0815    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.0999    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -1.1149   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -1.4098   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -0.9113   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -1.1880   -2.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -2.1821   -2.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -2.8006   -2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -1.7223   -1.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    1.5569   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    2.3201   -1.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    2.0119   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    1.2654   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    1.9424   -0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    3.3087   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    3.1600   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -1.0917   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -2.3563   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -2.1891    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.4600    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -2.0661    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.6792    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    2.0309    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    0.6760    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    0.7880    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6552    0.8415    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118    1.4579    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    1.9047    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -1.7489   -3.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -3.6540   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483   -3.0580   -2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    3.2109   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    3.7515   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    3.8790    0.5458 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
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 23  3  1  0
 15  7  1  0
 26 22  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 25 43  1  0
 25 44  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₈

Average Mass

362.3340 Da

Monoisotopic Mass

362.10017 Da

IUPAC Name

5-(4-hydroxy-7-methoxy-6-methyl-2H-1,3-benzodioxol-5-yl)-7-methoxy-6-methyl-2H-1,3-benzodioxol-4-ol

Traditional Name

5-(4-hydroxy-7-methoxy-6-methyl-2H-1,3-benzodioxol-5-yl)-7-methoxy-6-methyl-2H-1,3-benzodioxol-4-ol

CAS Registry Number

Not Available

SMILES

COC1=C2OCOC2=C(O)C(=C1C)C1=C(C)C(OC)=C2OCOC2=C1O

InChI Identifier

InChI=1S/C18H18O8/c1-7-9(11(19)15-17(13(7)21-3)25-5-23-15)10-8(2)14(22-4)18-16(12(10)20)24-6-26-18/h19-20H,5-6H2,1-4H3

InChI Key

GCHMSLBRCLIDEX-UHFFFAOYSA-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
Taiwanofungus camphoratus	NPAtlas	21115251

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	1.81	ALOGPS
logP	2.97	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.7 m³·mol⁻¹	ChemAxon
Polarizability	36.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013245

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435685

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89989916

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Benzocamphorin E (NP0009610)

MOL for NP0009610 (Benzocamphorin E)

3D MOL for NP0009610 (Benzocamphorin E)

3D SDF for NP0009610 (Benzocamphorin E)

3D-SDF for NP0009610 (Benzocamphorin E)

PDB for NP0009610 (Benzocamphorin E)

3D PDB for NP0009610 (Benzocamphorin E)

SMILES for NP0009610 (Benzocamphorin E)

INCHI for NP0009610 (Benzocamphorin E)

Structure for NP0009610 (Benzocamphorin E)

3D Structure for NP0009610 (Benzocamphorin E)