NP-MRD: Showing NP-Card for Phelligridin C (NP0005347)

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Record Information

Version

2.0

Created at

2020-12-09 02:36:43 UTC

Updated at

2021-07-15 16:51:45 UTC

NP-MRD ID

NP0005347

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phelligridin C

Provided By

NPAtlas

Description

Phelligridin C is found in Phellinus igniarius and Phellinus linteus . Based on a literature review very few articles have been published on PHELLIGRIDIN C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118183D          

 39 42  0  0  0  0            999 V2000
   -3.6515    3.4986   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    2.3516   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    2.1070   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.9123   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    0.7168   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -0.5361    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -0.7796    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.1558   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -0.1091   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    0.9841   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244    0.8540   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -0.4027   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754   -0.5502   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -1.4830   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.3540    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.5594    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -1.4768    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -2.5265    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -0.2311    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -0.0413    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -1.1056    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364   -0.8714    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -1.9233    0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412    0.4061    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6168    0.6433    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666    1.4572    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.2674    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    1.6234   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -1.8148    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    1.2037   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    1.9727   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828    1.7060   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0172   -0.5483    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -2.4850    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -2.2133    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -2.1113    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6127   -1.8179    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9629    1.5876    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414    2.4930   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  6 16  1  0  0  0  0
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 21 36  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END

     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
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   -3.1464    2.3516   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    2.1070   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.9123   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    0.7168   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -0.5361    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -0.7796    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.1558   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -0.1091   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    0.9841   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244    0.8540   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -0.4027   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754   -0.5502   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -1.4830   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.3540    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.5594    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -1.4768    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -2.5265    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -0.2311    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -0.0413    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -1.1056    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364   -0.8714    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2412    0.4061    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0048    1.2674    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3108   -1.8148    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0172   -0.5483    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -2.4850    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -2.2133    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -2.1113    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6127   -1.8179    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9629    1.5876    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414    2.4930   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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 14 15  2  0
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 26 39  1  0
M  END


  Mrv1652306242118183D          

 39 42  0  0  0  0            999 V2000
   -3.6515    3.4986   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    2.3516   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    2.1070   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.9123   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    0.7168   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -0.5361    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -0.7796    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.1558   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -0.1091   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    0.9841   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244    0.8540   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -0.4027   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754   -0.5502   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -1.4830   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.3540    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.5594    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -1.4768    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -2.5265    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -0.2311    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -0.0413    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -1.1056    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364   -0.8714    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -1.9233    0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412    0.4061    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6168    0.6433    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666    1.4572    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.2674    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    1.6234   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -1.8148    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    1.2037   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    1.9727   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828    1.7060   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0172   -0.5483    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -2.4850    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0707   -2.1113    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6127   -1.8179    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9629    1.5876    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414    2.4930   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 10  2  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 22 24  2  0  0  0  0
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 26 27  2  0  0  0  0
 27  2  1  0  0  0  0
 19  4  2  0  0  0  0
 27 20  1  0  0  0  0
 15  9  1  0  0  0  0
  5 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005347

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])C3=C(C(=O)O2)C2=C([H])C(O[H])=C(O[H])C([H])=C2C(=O)O3)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H12O7/c21-11-4-1-10(2-5-11)3-6-12-7-17-18(20(25)26-12)13-8-15(22)16(23)9-14(13)19(24)27-17/h1-9,21-23H/b6-3+

> <INCHI_KEY>
PHNDPMPVQSECSJ-ZZXKWVIFSA-N

> <FORMULA>
C20H12O7

> <MOLECULAR_WEIGHT>
364.309

> <EXACT_MASS>
364.058302726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.86093262382506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,9-dihydroxy-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-1H,6H-pyrano[4,3-c]isochromene-1,6-dione

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.0758092343333328

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.451637919162025

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.972018603222661

> <JCHEM_PKA_STRONGEST_BASIC>
-5.951770787853111

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
98.1483

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,9-dihydroxy-3-[(E)-2-(4-hydroxyphenyl)ethenyl]pyrano[4,3-c]isochromene-1,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.6515    3.4986   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    2.3516   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    2.1070   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.9123   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    0.7168   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -0.5361    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -0.7796    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.1558   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -0.1091   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    0.9841   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244    0.8540   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -0.4027   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754   -0.5502   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -1.4830   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.3540    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.5594    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -1.4768    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -2.5265    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -0.2311    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -0.0413    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -1.1056    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364   -0.8714    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -1.9233    0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412    0.4061    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6168    0.6433    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666    1.4572    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.2674    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    1.6234   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -1.8148    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    1.2037   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    1.9727   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828    1.7060   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0172   -0.5483    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -2.4850    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -2.2133    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -2.1113    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6127   -1.8179    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9629    1.5876    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414    2.4930   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 14 15  2  0
  6 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
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 26 27  2  0
 27  2  1  0
 19  4  2  0
 27 20  1  0
 15  9  1  0
  5 28  1  0
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 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 21 36  1  0
 23 37  1  0
 25 38  1  0
 26 39  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  O   UNK     0      -3.652   3.499  -0.149  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.146   2.352  -0.082  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.877   2.107  -0.091  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.356   0.912  -0.021  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.009   0.717  -0.036  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.519  -0.536   0.039  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.974  -0.780   0.026  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.866   0.156  -0.056  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.295  -0.109  -0.068  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.151   0.984  -0.160  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.524   0.854  -0.179  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.084  -0.403  -0.105  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.475  -0.550  -0.124  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.241  -1.483  -0.014  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.854  -1.354   0.005  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.278  -1.559   0.125  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.611  -1.477   0.147  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.276  -2.527   0.232  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.161  -0.231   0.073  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.522  -0.041   0.088  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.363  -1.106   0.178  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.736  -0.871   0.190  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.622  -1.923   0.280  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.241   0.406   0.114  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.617   0.643   0.126  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.367   1.457   0.025  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.005   1.267   0.010  0.00  0.00           C+0
HETATM   28  H   UNK     0       0.619   1.623  -0.110  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.311  -1.815   0.089  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.518   1.204  -0.120  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.722   1.973  -0.218  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.183   1.706  -0.250  0.00  0.00           H+0
HETATM   33  H   UNK     0       9.017  -0.548   0.715  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.639  -2.485   0.046  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.215  -2.213   0.077  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.071  -2.111   0.240  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.613  -1.818   0.293  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.963   1.588   0.069  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.741   2.493  -0.038  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6   28                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8   29                                                  
CONECT    8    7    9   30                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   33                                                       
CONECT   14   12   15   34                                                  
CONECT   15   14    9   35                                                  
CONECT   16    6   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20    4                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   36                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   37                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24   38                                                       
CONECT   26   24   27   39                                                  
CONECT   27   26    2   20                                                  
CONECT   28    5                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   21                                                            
CONECT   37   23                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

RDKit          3D

39 42  0  0  0  0  0  0  0  0999 V2000
   -3.6515    3.4986   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    2.3516   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    2.1070   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.9123   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    0.7168   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -0.5361    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -0.7796    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.1558   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -0.1091   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    0.9841   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244    0.8540   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -0.4027   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754   -0.5502   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -1.4830   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.3540    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.5594    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -1.4768    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -2.5265    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -0.2311    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -0.0413    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -1.1056    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364   -0.8714    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -1.9233    0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412    0.4061    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6168    0.6433    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666    1.4572    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.2674    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    1.6234   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -1.8148    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    1.2037   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    1.9727   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828    1.7060   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0172   -0.5483    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -2.4850    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -2.2133    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -2.1113    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6127   -1.8179    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9629    1.5876    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414    2.4930   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
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 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27  2  1  0
 19  4  2  0
 27 20  1  0
 15  9  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 21 36  1  0
 23 37  1  0
 25 38  1  0
 26 39  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₁₂O₇

Average Mass

364.3090 Da

Monoisotopic Mass

364.05830 Da

IUPAC Name

8,9-dihydroxy-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-1H,6H-pyrano[4,3-c]isochromene-1,6-dione

Traditional Name

8,9-dihydroxy-3-[(E)-2-(4-hydroxyphenyl)ethenyl]pyrano[4,3-c]isochromene-1,6-dione

CAS Registry Number

Not Available

SMILES

OC1=CC=C(\C=C\C2=CC3=C(C(=O)O2)C2=CC(O)=C(O)C=C2C(=O)O3)C=C1

InChI Identifier

InChI=1S/C20H12O7/c21-11-4-1-10(2-5-11)3-6-12-7-17-18(20(25)26-12)13-8-15(22)16(23)9-14(13)19(24)27-17/h1-9,21-23H/b6-3+

InChI Key

PHNDPMPVQSECSJ-ZZXKWVIFSA-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
Phellinus igniarius	NPAtlas	15165144
Tropicoporus linteus	Fungi	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Phellinus linteus	KNApSAcK Database	22123792

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	3.17	ALOGPS
logP	3.08	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.97	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.15 m³·mol⁻¹	ChemAxon
Polarizability	36.86 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

NPA018176

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00030745

Chemspider ID

8423675

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10248188

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phelligridin C (NP0005347)

MOL for NP0005347 (Phelligridin C)

3D MOL for NP0005347 (Phelligridin C)

3D SDF for NP0005347 (Phelligridin C)

3D-SDF for NP0005347 (Phelligridin C)

PDB for NP0005347 (Phelligridin C)

3D PDB for NP0005347 (Phelligridin C)

SMILES for NP0005347 (Phelligridin C)

INCHI for NP0005347 (Phelligridin C)

Structure for NP0005347 (Phelligridin C)

3D Structure for NP0005347 (Phelligridin C)