NP-MRD: Showing NP-Card for (2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol (NP0309599)

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Record Information

Version

2.0

Created at

2022-09-11 04:18:37 UTC

Updated at

2022-09-11 04:18:37 UTC

NP-MRD ID

NP0309599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol

Description

(2R,3R,10Z,17S,18S)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]Pentacosa-1(24),5,7,9(25),11(16),12,14,20,22-nonaene-7,12,14,22-tetrol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol is found in Caragana stenophylla. Based on a literature review very few articles have been published on (2R,3R,10Z,17S,18S)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]Pentacosa-1(24),5,7,9(25),11(16),12,14,20,22-nonaene-7,12,14,22-tetrol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112206182D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112206182D          

 51 59  0  0  1  0            999 V2000
    4.5406    5.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    5.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    3.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    2.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818    1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208    1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8883    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1169    0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0281    0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351    1.4656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6381    2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    3.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    4.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    3.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    3.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    1.5695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0197    2.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    3.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    4.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    3.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    0.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722   -0.6166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7443   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -3.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944   -0.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    4.5203    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 15 14  1  6  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  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
  7 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 32 40  1  0  0  0  0
 21 40  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 41 49  1  0  0  0  0
 13 49  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(\C=C2\C3=CC(O)=CC4=C3[C@H]([C@@H](O4)C3=CC=C(O)C=C3)C3=CC(O)=CC4=C3[C@@H]([C@H](O4)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H30O9/c43-23-7-1-20(2-8-23)13-29-30-14-27(47)18-34-37(30)40(42(50-34)22-5-11-25(45)12-6-22)32-16-28(48)19-35-38(32)39(31-15-26(46)17-33(49)36(29)31)41(51-35)21-3-9-24(44)10-4-21/h1-19,39-49H/b29-13-/t39-,40+,41+,42-/m0/s1

> <INCHI_KEY>
AEOGCGVNRXJICU-CXQJOROGSA-N

> <FORMULA>
C42H30O9

> <MOLECULAR_WEIGHT>
678.693

> <EXACT_MASS>
678.188982546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
70.265251005586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,10Z,17S,18S)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1^{2,5}.0^{11,16}.0^{20,24}.0^{9,25}]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol

> <JCHEM_LOGP>
7.978550815333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.9278142356599

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.517086847058263

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9049573344245685

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
200.11819999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,10Z,17S,18S)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1^{2,5}.0^{11,16}.0^{20,24}.0^{9,25}]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0       8.476  11.071   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.022   9.631   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.542   9.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.088   7.943   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.113   6.751   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.743   5.293   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.685   4.118   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.473   2.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.913   3.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.105   2.366   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.681   2.621   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.858   0.846   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.418   0.300   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.225   1.275   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.059   0.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.519   0.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.272  -1.271   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.832  -1.817   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.020  -3.151   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.639  -0.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.886   0.677   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.326   1.223   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.039   2.736   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.791   4.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.598   5.054   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.846   6.574   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.807   7.759   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.286   7.120   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.478   6.145   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.441   7.461   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.231   4.625   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.511   2.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.770   4.280   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.231   4.313   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.490   5.663   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.288   6.980   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.165   8.131   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.828   6.947   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.569   5.597   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.854   1.537   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.655  -1.151   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.856  -2.468   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.597  -3.818   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.798  -5.134   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.259  -5.101   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.763  -6.624   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.518  -3.751   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.316  -2.434   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.189  -1.023   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.593   6.998   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.048   8.438   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   49                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   16   23                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24    7                                                  
CONECT   32   23   33   40                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33                                                       
CONECT   40   32   21                                                       
CONECT   41   15   42   49                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
CONECT   49   41   13                                                       
CONECT   50    5   51                                                       
CONECT   51   50    2                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₀O₉

Average Mass

678.6930 Da

Monoisotopic Mass

678.18898 Da

IUPAC Name

(2R,3R,10Z,17S,18S)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1^{2,5}.0^{11,16}.0^{20,24}.0^{9,25}]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(\C=C2\C3=CC(O)=CC4=C3[C@H]([C@@H](O4)C3=CC=C(O)C=C3)C3=CC(O)=CC4=C3[C@@H]([C@H](O4)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C23)C=C1

InChI Identifier

InChI=1S/C42H30O9/c43-23-7-1-20(2-8-23)13-29-30-14-27(47)18-34-37(30)40(42(50-34)22-5-11-25(45)12-6-22)32-16-28(48)19-35-38(32)39(31-15-26(46)17-33(49)36(29)31)41(51-35)21-3-9-24(44)10-4-21/h1-19,39-49H/b29-13-/t39-,40+,41+,42-/m0/s1

InChI Key

AEOGCGVNRXJICU-CXQJOROGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Caragana stenophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Coumaran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Polyol
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	7.98	ChemAxon
pKa (Strongest Acidic)	8.52	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	200.12 m³·mol⁻¹	ChemAxon
Polarizability	70.27 Å³	ChemAxon
Number of Rings	9	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

Not Available

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

163187666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol (NP0309599)

MOL for NP0309599 ((2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol)

3D MOL for NP0309599 ((2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol)

3D SDF for NP0309599 ((2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol)

3D-SDF for NP0309599 ((2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol)

PDB for NP0309599 ((2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol)

3D PDB for NP0309599 ((2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol)

SMILES for NP0309599 ((2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol)

INCHI for NP0309599 ((2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol)

Structure for NP0309599 ((2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol)

3D Structure for NP0309599 ((2r,3r,10z,17s,18s)-3,18-bis(4-hydroxyphenyl)-10-[(4-hydroxyphenyl)methylidene]-4,19-dioxahexacyclo[15.6.1.1²,⁵.0¹¹,¹⁶.0²⁰,²⁴.0⁹,²⁵]pentacosa-1(23),5(25),6,8,11,13,15,20(24),21-nonaene-7,12,14,22-tetrol)