NP-MRD: Showing NP-Card for Phellibaumins E (NP0043948)

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Record Information

Version

1.0

Created at

2021-06-22 17:42:15 UTC

Updated at

2021-06-22 17:42:16 UTC

NP-MRD ID

NP0043948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phellibaumins E

Description

Phellibaumins E 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          

 33 35  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 20  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
M  END

NP0043948
     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.1917    5.3979   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    4.1831   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    2.9974   -0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    1.8079   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    2.0089   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.5341    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -0.6297    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -1.7347    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -2.5140    1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0387   -3.5719    1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746   -3.8802    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463   -4.9674    0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -3.0968   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7320   -3.3684   -2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -2.0155   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    0.7551    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    0.3449    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    0.0403    2.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    0.2051    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    0.5210   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.3699   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -0.1006    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -0.2176    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805   -0.7003    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -0.8566    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7844   -0.5366   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -0.6870   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111   -0.0480   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3382    0.2796   -2.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    0.1007   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    0.9399   -1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    1.0704   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    1.4724   -1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0195    5.9581   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6787   -5.5422    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121   -2.8282   -2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -1.4329   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.2692    3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -0.1353    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    0.7107   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.4205    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -0.9618    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375   -1.2474    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -1.0668   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9036    0.4867   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  6  7  2  3
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 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
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 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 20 31  1  0
 31 32  1  0
 32 33  2  0
 15  8  1  0
 32 16  1  0
 30 23  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
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 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  1  0
M  END


  Mrv1652306222119422D          

 33 35  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   -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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 20  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=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/C24H20O9/c1-2-32-23(30)16(9-14-5-8-18(26)20(28)11-14)22-21(29)12-15(33-24(22)31)6-3-13-4-7-17(25)19(27)10-13/h3-12,25-29H,2H2,1H3

> <INCHI_KEY>
ILJIUGHJNCYQIT-UHFFFAOYSA-N

> <FORMULA>
C24H20O9

> <MOLECULAR_WEIGHT>
452.415

> <EXACT_MASS>
452.110732224

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.09051591568423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.6227605489999988

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.019394510585055

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.741297313539894

> <JCHEM_PKA_STRONGEST_BASIC>
-6.280777041613381

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
122.20070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043948
     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.1917    5.3979   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    4.1831   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    2.9974   -0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    1.8079   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    2.0089   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.5341    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -0.6297    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -1.7347    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -2.5140    1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0387   -3.5719    1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746   -3.8802    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463   -4.9674    0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -3.0968   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7320   -3.3684   -2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -2.0155   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    0.7551    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    0.3449    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    0.0403    2.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    0.2051    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    0.5210   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.3699   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -0.1006    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -0.2176    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805   -0.7003    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -0.8566    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7844   -0.5366   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -0.6870   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111   -0.0480   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3382    0.2796   -2.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    0.1007   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    0.9399   -1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    1.0704   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    1.4724   -1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    5.0992   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    5.9581   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213    6.0706    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    3.9954   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792    4.2939   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -1.0319    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -2.2492    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051   -4.1612    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6787   -5.5422    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121   -2.8282   -2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -1.4329   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.2692    3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -0.1353    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    0.7107   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.4205    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -0.9618    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375   -1.2474    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -1.0668   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    0.6286   -3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    0.4867   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 20 31  1  0
 31 32  1  0
 32 33  2  0
 15  8  1  0
 32 16  1  0
 30 23  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  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  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8                                                       
CONECT   16    6   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   26                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    NP0043948
HETATM    1  C1  UNL     1      -2.192   5.398  -0.422  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.018   4.183  -0.653  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.475   2.997  -0.044  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.202   1.808  -0.139  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.314   2.009  -0.834  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.992   0.534   0.345  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.810  -0.630   0.782  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.830  -1.735   0.609  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.182  -2.514   1.674  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.039  -3.572   1.532  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.575  -3.880   0.279  1.00  0.00           C  
HETATM   12  O3  UNL     1      -6.446  -4.967   0.146  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.222  -3.097  -0.791  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.732  -3.368  -2.037  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.344  -2.016  -0.623  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.234   0.755   0.352  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.589   0.345   1.385  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.060   0.040   2.632  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.833   0.205   1.171  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.344   0.521  -0.083  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.769   0.370  -0.335  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.669  -0.101   0.485  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.077  -0.218   0.130  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.981  -0.700   1.047  1.00  0.00           C  
HETATM   25  C20 UNL     1       7.329  -0.857   0.703  1.00  0.00           C  
HETATM   26  C21 UNL     1       7.784  -0.537  -0.538  1.00  0.00           C  
HETATM   27  O6  UNL     1       9.142  -0.687  -0.918  1.00  0.00           O  
HETATM   28  C22 UNL     1       6.911  -0.048  -1.496  1.00  0.00           C  
HETATM   29  O7  UNL     1       7.338   0.280  -2.753  1.00  0.00           O  
HETATM   30  C23 UNL     1       5.568   0.101  -1.132  1.00  0.00           C  
HETATM   31  O8  UNL     1       0.549   0.940  -1.048  1.00  0.00           O  
HETATM   32  C24 UNL     1      -0.787   1.070  -0.852  1.00  0.00           C  
HETATM   33  O9  UNL     1      -1.503   1.472  -1.810  1.00  0.00           O  
HETATM   34  H1  UNL     1      -1.196   5.099  -0.047  1.00  0.00           H  
HETATM   35  H2  UNL     1      -2.019   5.958  -1.375  1.00  0.00           H  
HETATM   36  H3  UNL     1      -2.621   6.071   0.354  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.055   3.995  -1.764  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.079   4.294  -0.352  1.00  0.00           H  
HETATM   39  H6  UNL     1      -1.955  -1.032   1.300  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.752  -2.249   2.642  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.305  -4.161   2.397  1.00  0.00           H  
HETATM   42  H9  UNL     1      -6.679  -5.542   0.963  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.512  -2.828  -2.865  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.096  -1.433  -1.495  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.514  -0.269   3.390  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.445  -0.135   1.959  1.00  0.00           H  
HETATM   47  H14 UNL     1       3.123   0.711  -1.318  1.00  0.00           H  
HETATM   48  H15 UNL     1       3.378  -0.421   1.487  1.00  0.00           H  
HETATM   49  H16 UNL     1       5.662  -0.962   2.056  1.00  0.00           H  
HETATM   50  H17 UNL     1       8.038  -1.247   1.455  1.00  0.00           H  
HETATM   51  H18 UNL     1       9.740  -1.067  -0.163  1.00  0.00           H  
HETATM   52  H19 UNL     1       6.743   0.629  -3.492  1.00  0.00           H  
HETATM   53  H20 UNL     1       4.904   0.487  -1.893  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   16
CONECT    7    8   39
CONECT    8    9    9   15
CONECT    9   10   40
CONECT   10   11   11   41
CONECT   11   12   13
CONECT   12   42
CONECT   13   14   15   15
CONECT   14   43
CONECT   15   44
CONECT   16   17   17   32
CONECT   17   18   19
CONECT   18   45
CONECT   19   20   20   46
CONECT   20   21   31
CONECT   21   22   22   47
CONECT   22   23   48
CONECT   23   24   24   30
CONECT   24   25   49
CONECT   25   26   26   50
CONECT   26   27   28
CONECT   27   51
CONECT   28   29   30   30
CONECT   29   52
CONECT   30   53
CONECT   31   32
CONECT   32   33   33
END

NP0043948
     RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
   -2.1917    5.3979   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    4.1831   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    2.9974   -0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    1.8079   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    2.0089   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.5341    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -0.6297    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -1.7347    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -2.5140    1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0387   -3.5719    1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746   -3.8802    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463   -4.9674    0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -3.0968   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7320   -3.3684   -2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -2.0155   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    0.7551    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    0.3449    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    0.0403    2.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    0.2051    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    0.5210   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.3699   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -0.1006    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -0.2176    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805   -0.7003    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -0.8566    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7844   -0.5366   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -0.6870   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111   -0.0480   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3382    0.2796   -2.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    0.1007   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    0.9399   -1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    1.0704   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    1.4724   -1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    5.0992   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    5.9581   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213    6.0706    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    3.9954   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792    4.2939   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -1.0319    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -2.2492    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051   -4.1612    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6787   -5.5422    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121   -2.8282   -2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -1.4329   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.2692    3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -0.1353    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    0.7107   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.4205    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -0.9618    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375   -1.2474    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -1.0668   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    0.6286   -3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    0.4867   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 20 31  1  0
 31 32  1  0
 32 33  2  0
 15  8  1  0
 32 16  1  0
 30 23  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₀O₉

Average Mass

452.4150 Da

Monoisotopic Mass

452.11073 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCOC(=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/C24H20O9/c1-2-32-23(30)16(9-14-5-8-18(26)20(28)11-14)22-21(29)12-15(33-24(22)31)6-3-13-4-7-17(25)19(27)10-13/h3-12,25-29H,2H2,1H3

InChI Key

ILJIUGHJNCYQIT-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	3.54	ALOGPS
logP	3.62	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.74	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.2 m³·mol⁻¹	ChemAxon
Polarizability	45.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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 E (NP0043948)

MOL for NP0043948 (Phellibaumins E)

3D MOL for NP0043948 (Phellibaumins E)

3D SDF for NP0043948 (Phellibaumins E)

3D-SDF for NP0043948 (Phellibaumins E)

PDB for NP0043948 (Phellibaumins E)

3D PDB for NP0043948 (Phellibaumins E)

SMILES for NP0043948 (Phellibaumins E)

INCHI for NP0043948 (Phellibaumins E)

Structure for NP0043948 (Phellibaumins E)

3D Structure for NP0043948 (Phellibaumins E)