NP-MRD: Showing NP-Card for Phellibaumins D (NP0043947)

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Record Information

Version

1.0

Created at

2021-06-22 17:42:13 UTC

Updated at

2021-06-22 17:42:13 UTC

NP-MRD ID

NP0043947

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phellibaumins D

Description

Phellibaumins D is found in Phellinus baumii. It was first documented in 2011 (PMID: 21531558).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119422D          

 31 33  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 18  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
M  END

NP0043947
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -2.3012   -2.0542   -2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -1.4941   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249   -1.8295   -1.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -0.5693   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.0302    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -0.1010    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   -0.5729    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -0.6537    2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801   -0.2585    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8339   -0.3387    1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9290    0.2130   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952    0.6067   -1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    0.2852   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -0.2021   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    1.0573    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    2.0479    0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    1.3580    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    0.4214   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    0.7476   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -0.1670   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    0.0517   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    1.2331    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    1.4141    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517    0.3979   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5469    0.4912   -0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6153   -0.8183   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719   -1.8650   -1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562   -0.9677   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.7532   -0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -1.0699   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -2.2252   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -2.5030   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    0.6861    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139   -0.8834    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0912   -1.0191    2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2941   -0.6699    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4843    0.9637   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1806    0.6789   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    2.9466    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    2.3210    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    1.7319    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -1.1365   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    2.0440    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513    2.3515    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522    1.3519   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0381   -2.7204   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940   -1.9011   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  2  0
 13  6  1  0
 30 14  1  0
 28 21  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
M  END


  Mrv1652306222119422D          

 31 33  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 18  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C(=CC1=CC=C(O)C(O)=C1)C1=C(O)C=C(OC1=O)C=CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O9/c23-15-5-2-11(8-17(15)25)1-4-13-10-19(27)20(22(30)31-13)14(21(28)29)7-12-3-6-16(24)18(26)9-12/h1-10,23-27H,(H,28,29)

> <INCHI_KEY>
HODNKSQSWYYPLV-UHFFFAOYSA-N

> <FORMULA>
C22H16O9

> <MOLECULAR_WEIGHT>
424.361

> <EXACT_MASS>
424.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.778891489469416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}prop-2-enoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.886725205

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.320986790443545

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.606835369196396

> <JCHEM_PKA_STRONGEST_BASIC>
-6.280777041613306

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
112.68299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043947
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -2.3012   -2.0542   -2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -1.4941   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249   -1.8295   -1.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -0.5693   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.0302    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -0.1010    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   -0.5729    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -0.6537    2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801   -0.2585    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8339   -0.3387    1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9290    0.2130   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952    0.6067   -1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    0.2852   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -0.2021   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    1.0573    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    2.0479    0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    1.3580    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    0.4214   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    0.7476   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -0.1670   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    0.0517   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    1.2331    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    1.4141    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517    0.3979   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5469    0.4912   -0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6153   -0.8183   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719   -1.8650   -1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562   -0.9677   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.7532   -0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -1.0699   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -2.2252   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -2.5030   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    0.6861    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139   -0.8834    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0912   -1.0191    2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2941   -0.6699    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4843    0.9637   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1806    0.6789   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    2.9466    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    2.3210    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    1.7319    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -1.1365   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    2.0440    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513    2.3515    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522    1.3519   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0381   -2.7204   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940   -1.9011   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  2  0
 13  6  1  0
 30 14  1  0
 28 21  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6                                                       
CONECT   14    4   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    NP0043947
HETATM    1  O1  UNL     1      -2.301  -2.054  -2.088  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.975  -1.494  -1.208  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.325  -1.829  -1.213  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.450  -0.569  -0.235  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.258   0.030   0.629  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.675  -0.101   0.740  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.270  -0.573   1.913  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.633  -0.654   2.084  1.00  0.00           C  
HETATM    9  C7  UNL     1      -7.480  -0.259   1.070  1.00  0.00           C  
HETATM   10  O3  UNL     1      -8.834  -0.339   1.238  1.00  0.00           O  
HETATM   11  C8  UNL     1      -6.929   0.213  -0.102  1.00  0.00           C  
HETATM   12  O4  UNL     1      -7.795   0.607  -1.112  1.00  0.00           O  
HETATM   13  C9  UNL     1      -5.548   0.285  -0.250  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.038  -0.202  -0.269  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.638   1.057   0.159  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.530   2.048   0.526  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.735   1.358   0.222  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.649   0.421  -0.136  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.079   0.748  -0.067  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.953  -0.167  -0.416  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.383   0.052  -0.385  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.974   1.233   0.010  1.00  0.00           C  
HETATM   23  C18 UNL     1       7.341   1.414   0.030  1.00  0.00           C  
HETATM   24  C19 UNL     1       8.152   0.398  -0.352  1.00  0.00           C  
HETATM   25  O6  UNL     1       9.547   0.491  -0.364  1.00  0.00           O  
HETATM   26  C20 UNL     1       7.615  -0.818  -0.761  1.00  0.00           C  
HETATM   27  O7  UNL     1       8.472  -1.865  -1.156  1.00  0.00           O  
HETATM   28  C21 UNL     1       6.256  -0.968  -0.770  1.00  0.00           C  
HETATM   29  O8  UNL     1       1.256  -0.753  -0.536  1.00  0.00           O  
HETATM   30  C22 UNL     1      -0.041  -1.070  -0.605  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.269  -2.225  -0.995  1.00  0.00           O  
HETATM   32  H1  UNL     1      -4.628  -2.503  -0.542  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.801   0.686   1.397  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.614  -0.883   2.709  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.091  -1.019   2.992  1.00  0.00           H  
HETATM   36  H5  UNL     1      -9.294  -0.670   2.060  1.00  0.00           H  
HETATM   37  H6  UNL     1      -7.484   0.964  -2.002  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.181   0.679  -1.180  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.199   2.947   0.831  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.047   2.321   0.550  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.383   1.732   0.268  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.592  -1.136  -0.745  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.311   2.044   0.316  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.751   2.351   0.346  1.00  0.00           H  
HETATM   45  H14 UNL     1       9.952   1.352  -0.075  1.00  0.00           H  
HETATM   46  H15 UNL     1       8.038  -2.720  -1.442  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.794  -1.901  -1.083  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   32
CONECT    4    5    5   14
CONECT    5    6   33
CONECT    6    7    7   13
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   11
CONECT   10   36
CONECT   11   12   13   13
CONECT   12   37
CONECT   13   38
CONECT   14   15   15   30
CONECT   15   16   17
CONECT   16   39
CONECT   17   18   18   40
CONECT   18   19   29
CONECT   19   20   20   41
CONECT   20   21   42
CONECT   21   22   22   28
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   25   26
CONECT   25   45
CONECT   26   27   28   28
CONECT   27   46
CONECT   28   47
CONECT   29   30
CONECT   30   31   31
END

NP0043947
     RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
   -2.3012   -2.0542   -2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -1.4941   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249   -1.8295   -1.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -0.5693   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.0302    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -0.1010    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   -0.5729    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -0.6537    2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801   -0.2585    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8339   -0.3387    1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9290    0.2130   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952    0.6067   -1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    0.2852   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -0.2021   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    1.0573    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    2.0479    0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    1.3580    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    0.4214   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    0.7476   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -0.1670   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    0.0517   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    1.2331    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    1.4141    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517    0.3979   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5469    0.4912   -0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6153   -0.8183   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719   -1.8650   -1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562   -0.9677   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.7532   -0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -1.0699   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -2.2252   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -2.5030   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    0.6861    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139   -0.8834    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0912   -1.0191    2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2941   -0.6699    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4843    0.9637   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1806    0.6789   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    2.9466    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    2.3210    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    1.7319    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -1.1365   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    2.0440    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513    2.3515    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522    1.3519   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0381   -2.7204   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940   -1.9011   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  2  0
 13  6  1  0
 30 14  1  0
 28 21  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₆O₉

Average Mass

424.3610 Da

Monoisotopic Mass

424.07943 Da

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}prop-2-enoic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(=CC1=CC=C(O)C(O)=C1)C1=C(O)C=C(OC1=O)C=CC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C22H16O9/c23-15-5-2-11(8-17(15)25)1-4-13-10-19(27)20(22(30)31-13)14(21(28)29)7-12-3-6-16(24)18(26)9-12/h1-10,23-27H,(H,28,29)

InChI Key

HODNKSQSWYYPLV-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sanghuangporus baumii	Linigton's dataset	21531558

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	3.29	ALOGPS
logP	2.89	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.68 m³·mol⁻¹	ChemAxon
Polarizability	41.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wu CS, Lin ZM, Wang LN, Guo DX, Wang SQ, Liu YQ, Yuan HQ, Lou HX: Phenolic compounds with NF-kappaB inhibitory effects from the fungus Phellinus baumii. Bioorg Med Chem Lett. 2011 Jun 1;21(11):3261-7. doi: 10.1016/j.bmcl.2011.04.025. Epub 2011 Apr 13. [PubMed:21531558 ]

Showing NP-Card for Phellibaumins D (NP0043947)

MOL for NP0043947 (Phellibaumins D)

3D MOL for NP0043947 (Phellibaumins D)

3D SDF for NP0043947 (Phellibaumins D)

3D-SDF for NP0043947 (Phellibaumins D)

PDB for NP0043947 (Phellibaumins D)

3D PDB for NP0043947 (Phellibaumins D)

SMILES for NP0043947 (Phellibaumins D)

INCHI for NP0043947 (Phellibaumins D)

Structure for NP0043947 (Phellibaumins D)

3D Structure for NP0043947 (Phellibaumins D)