NP-MRD: Showing NP-Card for Phellibaumins C (NP0043946)

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Record Information

Version

1.0

Created at

2021-06-22 17:42:10 UTC

Updated at

2021-06-22 17:42:10 UTC

NP-MRD ID

NP0043946

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phellibaumins C

Description

Phellibaumins C 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          

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M  END

NP0043946
     RDKit          3D

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M  END


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    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    6.1283    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 14 24  1  0  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  2  0  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 26 41  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  9 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(O)C=C(C=CC2=CC(O)=C(C(=CC3=CC(O)=C(O)C=C3)C3=CC4=C(C(=O)O3)C3=CC(O)=C(O)C=C3C(=O)O4)C(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H20O13/c34-20-5-2-14(8-22(20)36)1-4-16-10-26(40)29(32(42)44-16)19(7-15-3-6-21(35)23(37)9-15)27-13-28-30(33(43)45-27)17-11-24(38)25(39)12-18(17)31(41)46-28/h1-13,34-40H

> <INCHI_KEY>
CZNFRXIZUQPRDG-UHFFFAOYSA-N

> <FORMULA>
C33H20O13

> <MOLECULAR_WEIGHT>
624.51

> <EXACT_MASS>
624.090390704

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
61.51424128658205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(3,4-dihydroxyphenyl)-1-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}ethenyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.977824283333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.208769192527265

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.598760490660876

> <JCHEM_PKA_STRONGEST_BASIC>
-6.28077704146908

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
165.7154

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(3,4-dihydroxyphenyl)-1-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043946
     RDKit          3D

 66 71  0  0  0  0  0  0  0  0999 V2000
    1.3782    1.4286    3.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    1.1373    2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    1.3725    2.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    1.1284    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    1.3738    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850    1.1079   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916    1.3916   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471    1.9970   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    2.2536   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3403    1.8973   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6653    2.1432   -2.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    1.2938   -2.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9613    0.9511   -3.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    1.0316   -2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    0.5837    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    0.3188    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -0.2168   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    0.6084    1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    0.1065    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -0.2243    3.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -0.7507    3.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -2.0723    3.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -2.5466    3.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799   -1.6924    4.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -2.1640    4.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -0.3774    4.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    0.4338    5.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    0.1239    4.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.0748    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807    0.9792    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    0.7473   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    1.6533   -1.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    1.4561   -2.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    2.3748   -3.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    0.2393   -2.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    0.0482   -4.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -1.2487   -4.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679   -1.4713   -5.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5744   -2.2646   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612   -3.4944   -3.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961   -2.0619   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -0.8230   -2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -0.5004   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -1.5136   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -2.6348   -0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -1.2401    0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486    1.8174    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    0.6670   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    2.2915    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5281    2.7298    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2688    2.5812   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3420    0.4749   -4.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    0.5581   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    0.3462   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.4851   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.1398    4.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -2.7471    2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -3.5717    3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725   -3.1278    4.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167    1.4042    5.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    1.1793    4.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    1.9592    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    0.8332   -4.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1498   -2.3778   -5.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846   -4.3056   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -2.8960   -1.6424 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  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  4 15  2  0
 15 16  1  0
 16 17  1  0
 16 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
 19 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 18  2  1  0
 28 21  1  0
 46 29  1  0
 14  7  1  0
 43 31  2  0
 42 35  1  0
  5 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 36 63  1  0
 38 64  1  0
 40 65  1  0
 41 66  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      14.424  12.773   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.654  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.424  10.106   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.964  10.106   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.654   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.344   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.114   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.114   0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.804  -5.898   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.724  -5.898   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.344  10.106   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.114  11.439   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   42                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   16                                                       
CONECT   24   14   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   41                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   24                                                       
CONECT   31   27   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   31   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   26                                                       
CONECT   42   13   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    9                                                       
CONECT   45    6   46                                                       
CONECT   46   45    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    NP0043946
HETATM    1  O1  UNL     1       1.378   1.429   3.717  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.699   1.137   2.527  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.955   1.373   2.151  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.424   1.128   0.975  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.787   1.374   0.555  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.285   1.108  -0.628  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.692   1.392  -0.972  1.00  0.00           C  
HETATM    8  C6  UNL     1       7.547   1.997  -0.098  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.911   2.254  -0.503  1.00  0.00           C  
HETATM   10  C8  UNL     1       9.340   1.897  -1.741  1.00  0.00           C  
HETATM   11  O3  UNL     1      10.665   2.143  -2.144  1.00  0.00           O  
HETATM   12  C9  UNL     1       8.433   1.294  -2.571  1.00  0.00           C  
HETATM   13  O4  UNL     1       8.961   0.951  -3.853  1.00  0.00           O  
HETATM   14  C10 UNL     1       7.155   1.032  -2.243  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.513   0.584   0.067  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.227   0.319   0.377  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.372  -0.217  -0.526  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.764   0.608   1.700  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.548   0.106   2.060  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.821  -0.224   3.291  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.160  -0.751   3.690  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.380  -2.072   3.417  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.684  -2.547   3.779  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.580  -1.692   4.345  1.00  0.00           C  
HETATM   25  O6  UNL     1      -5.871  -2.164   4.701  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.273  -0.377   4.585  1.00  0.00           C  
HETATM   27  O7  UNL     1      -5.220   0.434   5.159  1.00  0.00           O  
HETATM   28  C21 UNL     1      -3.004   0.124   4.244  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.514  -0.075   0.944  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.781   0.979   0.096  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.677   0.747  -0.937  1.00  0.00           C  
HETATM   32  O8  UNL     1      -3.015   1.653  -1.778  1.00  0.00           O  
HETATM   33  C25 UNL     1      -3.857   1.456  -2.750  1.00  0.00           C  
HETATM   34  O9  UNL     1      -4.170   2.375  -3.566  1.00  0.00           O  
HETATM   35  C26 UNL     1      -4.464   0.239  -2.958  1.00  0.00           C  
HETATM   36  C27 UNL     1      -5.333   0.048  -4.010  1.00  0.00           C  
HETATM   37  C28 UNL     1      -5.882  -1.249  -4.155  1.00  0.00           C  
HETATM   38  O10 UNL     1      -6.768  -1.471  -5.216  1.00  0.00           O  
HETATM   39  C29 UNL     1      -5.574  -2.265  -3.304  1.00  0.00           C  
HETATM   40  O11 UNL     1      -6.161  -3.494  -3.541  1.00  0.00           O  
HETATM   41  C30 UNL     1      -4.696  -2.062  -2.239  1.00  0.00           C  
HETATM   42  C31 UNL     1      -4.164  -0.823  -2.087  1.00  0.00           C  
HETATM   43  C32 UNL     1      -3.248  -0.500  -1.078  1.00  0.00           C  
HETATM   44  C33 UNL     1      -2.934  -1.514  -0.185  1.00  0.00           C  
HETATM   45  O12 UNL     1      -3.419  -2.635  -0.270  1.00  0.00           O  
HETATM   46  O13 UNL     1      -2.074  -1.240   0.789  1.00  0.00           O  
HETATM   47  H1  UNL     1       5.449   1.817   1.292  1.00  0.00           H  
HETATM   48  H2  UNL     1       4.638   0.667  -1.386  1.00  0.00           H  
HETATM   49  H3  UNL     1       7.252   2.292   0.875  1.00  0.00           H  
HETATM   50  H4  UNL     1       9.528   2.730   0.228  1.00  0.00           H  
HETATM   51  H5  UNL     1      11.269   2.581  -1.484  1.00  0.00           H  
HETATM   52  H6  UNL     1       8.342   0.475  -4.513  1.00  0.00           H  
HETATM   53  H7  UNL     1       6.454   0.558  -2.907  1.00  0.00           H  
HETATM   54  H8  UNL     1       2.817   0.346  -0.955  1.00  0.00           H  
HETATM   55  H9  UNL     1       0.529  -0.485  -1.467  1.00  0.00           H  
HETATM   56  H10 UNL     1      -0.089  -0.140   4.061  1.00  0.00           H  
HETATM   57  H11 UNL     1      -1.668  -2.747   2.984  1.00  0.00           H  
HETATM   58  H12 UNL     1      -3.868  -3.572   3.580  1.00  0.00           H  
HETATM   59  H13 UNL     1      -6.072  -3.128   4.513  1.00  0.00           H  
HETATM   60  H14 UNL     1      -5.017   1.404   5.345  1.00  0.00           H  
HETATM   61  H15 UNL     1      -2.831   1.179   4.465  1.00  0.00           H  
HETATM   62  H16 UNL     1      -1.330   1.959   0.195  1.00  0.00           H  
HETATM   63  H17 UNL     1      -5.597   0.833  -4.679  1.00  0.00           H  
HETATM   64  H18 UNL     1      -7.150  -2.378  -5.349  1.00  0.00           H  
HETATM   65  H19 UNL     1      -5.985  -4.306  -2.972  1.00  0.00           H  
HETATM   66  H20 UNL     1      -4.508  -2.896  -1.642  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4
CONECT    4    5   15   15
CONECT    5    6    6   47
CONECT    6    7   48
CONECT    7    8    8   14
CONECT    8    9   49
CONECT    9   10   10   50
CONECT   10   11   12
CONECT   11   51
CONECT   12   13   14   14
CONECT   13   52
CONECT   14   53
CONECT   15   16   54
CONECT   16   17   18   18
CONECT   17   55
CONECT   18   19
CONECT   19   20   20   29
CONECT   20   21   56
CONECT   21   22   22   28
CONECT   22   23   57
CONECT   23   24   24   58
CONECT   24   25   26
CONECT   25   59
CONECT   26   27   28   28
CONECT   27   60
CONECT   28   61
CONECT   29   30   30   46
CONECT   30   31   62
CONECT   31   32   43   43
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   42
CONECT   36   37   63
CONECT   37   38   39   39
CONECT   38   64
CONECT   39   40   41
CONECT   40   65
CONECT   41   42   42   66
CONECT   42   43
CONECT   43   44
CONECT   44   45   45   46
END

NP0043946
     RDKit          3D

66 71  0  0  0  0  0  0  0  0999 V2000
    1.3782    1.4286    3.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    1.1373    2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    1.3725    2.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    1.1284    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    1.3738    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850    1.1079   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916    1.3916   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471    1.9970   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    2.2536   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3403    1.8973   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6653    2.1432   -2.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    1.2938   -2.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9613    0.9511   -3.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    1.0316   -2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    0.5837    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    0.3188    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -0.2168   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    0.6084    1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    0.1065    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -0.2243    3.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -0.7507    3.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -2.0723    3.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -2.5466    3.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799   -1.6924    4.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -2.1640    4.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -0.3774    4.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    0.4338    5.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    0.1239    4.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.0748    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807    0.9792    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    0.7473   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    1.6533   -1.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    1.4561   -2.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    2.3748   -3.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    0.2393   -2.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    0.0482   -4.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -1.2487   -4.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679   -1.4713   -5.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5744   -2.2646   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612   -3.4944   -3.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961   -2.0619   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -0.8230   -2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -0.5004   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -1.5136   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -2.6348   -0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -1.2401    0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486    1.8174    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    0.6670   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    2.2915    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5281    2.7298    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2688    2.5812   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3420    0.4749   -4.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    0.5581   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    0.3462   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.4851   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.1398    4.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -2.7471    2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -3.5717    3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725   -3.1278    4.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167    1.4042    5.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    1.1793    4.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    1.9592    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    0.8332   -4.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1498   -2.3778   -5.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846   -4.3056   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -2.8960   -1.6424 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  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  4 15  2  0
 15 16  1  0
 16 17  1  0
 16 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
 19 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 18  2  1  0
 28 21  1  0
 46 29  1  0
 14  7  1  0
 43 31  2  0
 42 35  1  0
  5 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 36 63  1  0
 38 64  1  0
 40 65  1  0
 41 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₂₀O₁₃

Average Mass

624.5100 Da

Monoisotopic Mass

624.09039 Da

IUPAC Name

3-[2-(3,4-dihydroxyphenyl)-1-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}ethenyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione

Traditional Name

3-[2-(3,4-dihydroxyphenyl)-1-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione

CAS Registry Number

Not Available

SMILES

OC1=C(O)C=C(C=CC2=CC(O)=C(C(=CC3=CC(O)=C(O)C=C3)C3=CC4=C(C(=O)O3)C3=CC(O)=C(O)C=C3C(=O)O4)C(=O)O2)C=C1

InChI Identifier

InChI=1S/C33H20O13/c34-20-5-2-14(8-22(20)36)1-4-16-10-26(40)29(32(42)44-16)19(7-15-3-6-21(35)23(37)9-15)27-13-28-30(33(43)45-27)17-11-24(38)25(39)12-18(17)31(41)46-28/h1-13,34-40H

InChI Key

CZNFRXIZUQPRDG-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, 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	4.17	ALOGPS
logP	3.98	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.6	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	165.72 m³·mol⁻¹	ChemAxon
Polarizability	61.51 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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 C (NP0043946)

MOL for NP0043946 (Phellibaumins C)

3D MOL for NP0043946 (Phellibaumins C)

3D SDF for NP0043946 (Phellibaumins C)

3D-SDF for NP0043946 (Phellibaumins C)

PDB for NP0043946 (Phellibaumins C)

3D PDB for NP0043946 (Phellibaumins C)

SMILES for NP0043946 (Phellibaumins C)

INCHI for NP0043946 (Phellibaumins C)

Structure for NP0043946 (Phellibaumins C)

3D Structure for NP0043946 (Phellibaumins C)