NP-MRD: Showing NP-Card for (5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione (NP0330583)

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Record Information

Version

2.0

Created at

2022-09-12 16:04:11 UTC

Updated at

2022-09-12 16:04:11 UTC

NP-MRD ID

NP0330583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione

Description

Kurziflavolactone A belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. (5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione is found in Cryptocarya kurzii. Based on a literature review very few articles have been published on Kurziflavolactone A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122218042D          

 39 44  0  0  1  0            999 V2000
    6.8548    1.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3846    2.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8763    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290    0.6090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2372    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -0.2427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8438   -0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -1.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856   -2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881   -2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236   -3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566   -4.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186   -3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011   -0.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    3.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    3.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    0.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.8929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6312    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    2.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    2.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733    2.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
  6 20  1  1  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  2  0  0  0  0
 22 39  1  0  0  0  0
  2 39  1  0  0  0  0
M  END


  Mrv1652309122218042D          

 39 44  0  0  1  0            999 V2000
    6.8548    1.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3846    2.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8763    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290    0.6090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2372    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -0.2427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8438   -0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -1.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856   -2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881   -2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236   -3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566   -4.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186   -3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011   -0.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    3.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    3.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    0.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.8929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6312    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    2.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    2.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733    2.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
  6 20  1  1  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  2  0  0  0  0
 22 39  1  0  0  0  0
  2 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C(C3C[C@@H](CCCC(=O)O2)O[C@](O)(C3)\C=C\C2=CC=CC=C2)C2=C1C(=O)C[C@@H](O2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O7/c33-24-17-26(21-10-5-2-6-11-21)38-31-29-22-16-23(12-7-13-28(35)37-27(29)18-25(34)30(24)31)39-32(36,19-22)15-14-20-8-3-1-4-9-20/h1-6,8-11,14-15,18,22-23,26,34,36H,7,12-13,16-17,19H2/b15-14+/t22?,23-,26-,32+/m1/s1

> <INCHI_KEY>
OBHPJLGLCYCFQD-ULHVDTAGSA-N

> <FORMULA>
C32H30O7

> <MOLECULAR_WEIGHT>
526.585

> <EXACT_MASS>
526.199153306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.6628452544689

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,17R,19R)-9,19-dihydroxy-5-phenyl-19-[(E)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0^{2,11}.0^{3,8}]henicosa-2(11),3(8),9-triene-7,13-dione

> <JCHEM_LOGP>
6.179101539666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.644869043157675

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.627377405399477

> <JCHEM_PKA_STRONGEST_BASIC>
-4.266385169178837

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
145.5461

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5R,17R,19R)-9,19-dihydroxy-5-phenyl-19-[(E)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0^{2,11}.0^{3,8}]henicosa-2(11),3(8),9-triene-7,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0      12.796   3.003   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.121   3.787   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.651   3.963   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.569   2.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.957   1.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.427   1.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.509   2.373   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.980   2.197   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.368   0.784   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.286  -0.453   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.908  -1.142   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.725  -1.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.667  -3.048   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.106  -4.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.604  -4.881   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.044  -6.357   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.986  -7.475   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.488  -7.118   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.048  -5.642   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.815  -0.276   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.062   3.433   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.674   4.847   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.756   6.083   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.226   5.906   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.308   7.143   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.614   4.493   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.532   3.257   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.920   1.843   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.390   1.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.778   0.254   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.696  -0.983   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.084  -2.396   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.554  -2.573   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.636  -1.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.248   0.077   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.472   2.903   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.084   4.317   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.166   5.553   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.204   5.023   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   20                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10    6                                                       
CONECT   21    8   22   27                                                  
CONECT   22   21   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   37                                                  
CONECT   27   26   21   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   29   37                                                       
CONECT   37   36   26   38                                                  
CONECT   38   37                                                            
CONECT   39   22    2                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Value	Source
Kurziflavolactone b	MeSH

Chemical Formula

C₃₂H₃₀O₇

Average Mass

526.5850 Da

Monoisotopic Mass

526.19915 Da

IUPAC Name

(5R,17R,19R)-9,19-dihydroxy-5-phenyl-19-[(E)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0^{2,11}.0^{3,8}]henicosa-2(11),3(8),9-triene-7,13-dione

Traditional Name

(5R,17R,19R)-9,19-dihydroxy-5-phenyl-19-[(E)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0^{2,11}.0^{3,8}]henicosa-2(11),3(8),9-triene-7,13-dione

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C3C[C@@H](CCCC(=O)O2)O[C@](O)(C3)\C=C\C2=CC=CC=C2)C2=C1C(=O)C[C@@H](O2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H30O7/c33-24-17-26(21-10-5-2-6-11-21)38-31-29-22-16-23(12-7-13-28(35)37-27(29)18-25(34)30(24)31)39-32(36,19-22)15-14-20-8-3-1-4-9-20/h1-6,8-11,14-15,18,22-23,26,34,36H,7,12-13,16-17,19H2/b15-14+/t22?,23-,26-,32+/m1/s1

InChI Key

OBHPJLGLCYCFQD-ULHVDTAGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cryptocarya kurzii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanones

Alternative Parents

Substituents

Hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Chromone
Chromane
Benzopyran
1-benzopyran
Styrene
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Oxane
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Hemiacetal
Lactone
Ketone
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140159 )

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	6.18	ChemAxon
pKa (Strongest Acidic)	8.63	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	145.55 m³·mol⁻¹	ChemAxon
Polarizability	55.66 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014297

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione (NP0330583)

MOL for NP0330583 ((5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione)

3D MOL for NP0330583 ((5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione)

3D SDF for NP0330583 ((5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione)

3D-SDF for NP0330583 ((5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione)

PDB for NP0330583 ((5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione)

3D PDB for NP0330583 ((5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione)

SMILES for NP0330583 ((5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione)

INCHI for NP0330583 ((5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione)

Structure for NP0330583 ((5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione)

3D Structure for NP0330583 ((5r,17r,19r)-9,19-dihydroxy-5-phenyl-19-[(1e)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.0²,¹¹.0³,⁸]henicosa-2(11),3(8),9-triene-7,13-dione)