NP-MRD: Showing NP-Card for 5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol (NP0237266)

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Record Information

Version

2.0

Created at

2022-09-06 20:21:40 UTC

Updated at

2022-09-06 20:21:41 UTC

NP-MRD ID

NP0237266

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol

Description

5-{7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol is found in Morus alba, Morus cathayana, Morus lhou and Morus mongolica. Based on a literature review very few articles have been published on 5-{7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222212D          

 29 31  0  0  0  0            999 V2000
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  6 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 19 28  2  0  0  0  0
 28 29  1  0  0  0  0
  3 29  2  0  0  0  0
 17 29  1  0  0  0  0
M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
    3.4631    5.2842    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499    3.9020    0.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    3.1490   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    3.6722   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    2.8268   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    1.4742   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    0.6219   -1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.0997   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    0.0314   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    0.9683   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -0.6585    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -1.6297    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343   -1.0569   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4046   -1.0180    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257   -0.4355   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4992   -1.5522    1.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    0.9480   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -0.2803   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.3113   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -1.4645   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -2.7203   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350   -3.7879   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -5.0383   -1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -3.6451   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996   -2.3865    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8811   -2.2380    0.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177   -1.3268    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.9682    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    1.8032   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    5.4935    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    5.5991    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    5.9008   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    4.7316   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    3.2449   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504    1.2501   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.0816   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -0.7853    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    0.5579   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622    1.3029   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    1.9450   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -1.1277    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438    0.0840    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   -2.5066    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778   -2.0826    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853   -0.6778   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584    0.5030   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3358   -0.1591    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9940   -1.1715   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834   -2.6414    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647   -1.0188    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5279   -1.3678    2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -2.8347   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -5.2035   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912   -4.4876   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900   -1.3988    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.3497    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    1.2817    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 29  2  0
 29 28  1  0
 28 19  2  0
 19 18  1  0
 18 17  1  0
 17  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  6  5  1  0
  5  4  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  4  3  1  0
 27 20  1  0
 17 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 28 57  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
  5 34  1  0
  4 33  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
M  END


  Mrv1652309062222212D          

 29 31  0  0  0  0            999 V2000
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  6 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 19 28  2  0  0  0  0
 28 29  1  0  0  0  0
  3 29  2  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237266

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C=C(OC2=C(C\C=C(/C)CCC=C(C)C)C=C1)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-9-18-10-11-23(28-4)22-15-24(29-25(18)22)19-12-20(26)14-21(27)13-19/h6,8,10-15,26-27H,5,7,9H2,1-4H3/b17-8+

> <INCHI_KEY>
WLIGMEFLXLMMIP-CAOOACKPSA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.495

> <EXACT_MASS>
392.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.43455427723388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol

> <JCHEM_LOGP>
6.323075067666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.278074583777222

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.82272525192856

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8811712066783626

> <JCHEM_POLAR_SURFACE_AREA>
62.83

> <JCHEM_REFRACTIVITY>
118.3832

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.122  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.122  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.455 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.788 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.203  -1.897   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.203   3.437   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    6   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20                                                       
CONECT   28   19   29                                                       
CONECT   29   28    3   17                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₄

Average Mass

392.4950 Da

Monoisotopic Mass

392.19876 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C2C=C(OC2=C(C\C=C(/C)CCC=C(C)C)C=C1)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-9-18-10-11-23(28-4)22-15-24(29-25(18)22)19-12-20(26)14-21(27)13-19/h6,8,10-15,26-27H,5,7,9H2,1-4H3/b17-8+

InChI Key

WLIGMEFLXLMMIP-CAOOACKPSA-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
Morus alba	LOTUS Database	35616633
Morus cathayana	LOTUS Database	35616633
Morus lhou	LOTUS Database	35616633
Morus mongolica	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
7-prenylated 2-arybenzofuran
2-phenylbenzofuran
Phenylbenzofuran
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Benzofuran
Anisole
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen 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

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

4478119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol (NP0237266)

MOL for NP0237266 (5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol)

3D MOL for NP0237266 (5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol)

3D SDF for NP0237266 (5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol)

3D-SDF for NP0237266 (5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol)

PDB for NP0237266 (5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol)

3D PDB for NP0237266 (5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol)

SMILES for NP0237266 (5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol)

INCHI for NP0237266 (5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol)

Structure for NP0237266 (5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol)

3D Structure for NP0237266 (5-{7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxy-1-benzofuran-2-yl}benzene-1,3-diol)