NP-MRD: Showing NP-Card for Diphybiflavonoid E (NP0333047)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2024-05-04 02:45:16 UTC

Updated at

2024-05-06 00:10:51 UTC

NP-MRD ID

NP0333047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diphybiflavonoid E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01162305212D          

 53 60  0  0  1  0            999 V2000
    2.8433   -0.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178   -0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445    0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    0.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985    1.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6490    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    4.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    3.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    2.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.1680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3737    0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613    0.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -2.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -0.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.1800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0633   -0.6515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9934   -1.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    0.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    0.9925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2729    1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    0.5210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6268    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -0.3010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4871   -0.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    2.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    2.4980    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20  2  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 25 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 35 38  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 42 39  1  0  0  0  0
 42 43  1  6  0  0  0
 44 42  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  1  0  0  0
 33 46  1  0  0  0  0
 46 47  2  0  0  0  0
 23 48  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 22 52  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 12 53  1  0  0  0  0
M  END


  Mrv2104 01162305212D          

 53 60  0  0  1  0            999 V2000
    2.8433   -0.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178   -0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445    0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    0.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985    1.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6490    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    4.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    3.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    2.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.1680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3737    0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613    0.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -2.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -0.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.1800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0633   -0.6515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9934   -1.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    0.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    0.9925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2729    1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    0.5210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6268    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -0.3010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4871   -0.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    2.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    2.4980    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20  2  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 25 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 35 38  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 42 39  1  0  0  0  0
 42 43  1  6  0  0  0
 44 42  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  1  0  0  0
 33 46  1  0  0  0  0
 46 47  2  0  0  0  0
 23 48  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 22 52  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 12 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC4=C3[C@]3(O)C(=O)C5=C(O)C=C(O)C=C5O[C@@]3(O4)C3=CC=C(O)C=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O17/c37-12-22-26(43)28(45)29(46)34(49-22)51-32-27(44)24-19(42)11-21-25(31(24)50-30(32)13-1-5-15(38)6-2-13)35(48)33(47)23-18(41)9-17(40)10-20(23)52-36(35,53-21)14-3-7-16(39)8-4-14/h1-11,22,26,28-29,34,37-43,45-46,48H,12H2/t22-,26-,28+,29-,34+,35+,36-/m1/s1

> <INCHI_KEY>
UZNBCAJBQPLEEM-FDQRKMKXSA-N

> <FORMULA>
C36H28O17

> <MOLECULAR_WEIGHT>
732.603

> <EXACT_MASS>
732.132649442

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
69.91395304752201

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,13S)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione

> <JCHEM_LOGP>
2.5806519309999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.696719435646777

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.915806266204941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678949566223914

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
176.1302

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13S)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JAN-23         0                                  
HETATM    1  O   UNK     0       5.308  -0.487   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.104   0.831   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.644   0.801   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.387  -0.548   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.590  -1.866   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.927  -0.579   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.723   0.739   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.263   0.709   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.980   2.088   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.440   2.119   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.697   3.468   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.157   3.498   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.811   4.892   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.931   6.156   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.586   7.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.120   7.681   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.774   9.075   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.000   6.417   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.346   5.023   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.361   2.180   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.431   0.953   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.861   2.530   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.597   1.650   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.728   0.116   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.464  -0.764   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.594  -2.299   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.989  -2.953   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.119  -4.488   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.855  -5.368   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.986  -6.902   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.461  -4.714   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.331  -3.179   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.070  -0.110   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.194  -0.990   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.588  -0.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.851  -1.216   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.721  -2.751   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.718   1.198   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.112   1.853   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.243   3.387   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.637   4.042   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.376   0.973   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.770   1.627   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.246  -0.562   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.509  -1.442   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.060   1.424   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.455   2.079   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.203   2.304   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.073   3.839   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.321   4.493   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.337   4.719   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.731   4.065   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.150   4.663   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20   53                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   12    2   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   52                                                  
CONECT   23   22   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33   25   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36   45                                                  
CONECT   45   44                                                            
CONECT   46   33   47   48                                                  
CONECT   47   46                                                            
CONECT   48   23   46   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   22   51   53                                                  
CONECT   53   52   12                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₂₈O₁₇

Average Mass

732.6030 Da

Monoisotopic Mass

732.13265 Da

IUPAC Name

(1S,13S)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC4=C3[C@]3(O)C(=O)C5=C(O)C=C(O)C=C5O[C@@]3(O4)C3=CC=C(O)C=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C36H28O17/c37-12-22-26(43)28(45)29(46)34(49-22)51-32-27(44)24-19(42)11-21-25(31(24)50-30(32)13-1-5-15(38)6-2-13)35(48)33(47)23-18(41)9-17(40)10-20(23)52-36(35,53-21)14-3-7-16(39)8-4-14/h1-11,22,26,28-29,34,37-43,45-46,48H,12H2/t22-,26-,28+,29-,34+,35+,36-/m1/s1

InChI Key

UZNBCAJBQPLEEM-FDQRKMKXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	sunyanjunily@126.com	Henan University of Chinese Medicine	Yan-jun Sun	2024-05-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	sunyanjunily@126.com	Henan University of Chinese Medicine	Yan-jun Sun	2024-05-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	sunyanjunily@126.com	Henan University of Chinese Medicine	Yan-jun Sun	2024-05-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	sunyanjunily@126.com	Henan University of Chinese Medicine	Yan-jun Sun	2024-05-04	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sinensis		Not Available

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	2.58	ChemAxon
pKa (Strongest Acidic)	6.92	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	176.13 m³·mol⁻¹	ChemAxon
Polarizability	69.91 Å³	ChemAxon
Number of Rings	8	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

Sun YJ, Zhao C, Wang HJ, Li M, Chen H, Feng WS: Five new biflavonoids with acetylcholinesterase inhibitory activity from Diphylleia sinensis. Fitoterapia. 2024 Jan;172:105721. doi: 10.1016/j.fitote.2023.105721. Epub 2023 Nov 4. [PubMed:37931718 ]

Showing NP-Card for Diphybiflavonoid E (NP0333047)

MOL for NP0333047 (Diphybiflavonoid E)

3D MOL for NP0333047 (Diphybiflavonoid E)

3D SDF for NP0333047 (Diphybiflavonoid E)

3D-SDF for NP0333047 (Diphybiflavonoid E)

PDB for NP0333047 (Diphybiflavonoid E)

3D PDB for NP0333047 (Diphybiflavonoid E)

SMILES for NP0333047 (Diphybiflavonoid E)

INCHI for NP0333047 (Diphybiflavonoid E)

Structure for NP0333047 (Diphybiflavonoid E)

3D Structure for NP0333047 (Diphybiflavonoid E)