NP-MRD: Showing NP-Card for [2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0222066)

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Record Information

Version

2.0

Created at

2022-09-05 23:48:04 UTC

Updated at

2022-09-05 23:48:05 UTC

NP-MRD ID

NP0222066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

[2-(4-Hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. [2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Durio oxleyanus, Durio zibethinus, Helicteres hirsuta and Hibiscus taiwanensis. [2-(4-Hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171501132D          

 52 56  0  0  0  0            999 V2000
    9.7825    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 28 74  1  0
 30 75  1  0
 31 76  1  0
 33 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  0
 21 69  1  0
 13 63  1  0
 13 64  1  0
 12 61  1  0
 12 62  1  0
 11 59  1  0
 11 60  1  0
  7 58  1  0
  6 57  1  0
 49 90  1  0
 50 91  1  0
 52 92  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
 15 65  1  0
 40 83  1  0
 41 84  1  0
 43 85  1  0
 46 86  1  0
 46 87  1  0
 46 88  1  0
 47 89  1  0
M  END


  Mrv1533004171501132D          

 52 56  0  0  0  0            999 V2000
    9.7825    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    7.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    7.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    7.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    8.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    6.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    6.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509    5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    6.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    5.6479    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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  2  0  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 29 37  1  0  0  0  0
 22 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  2  0  0  0  0
 14 39  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  2  0  0  0  0
 40 48  1  0  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC(C(COC(=O)C=CC3=CC=C(O)C(OC)=C3)C2=CC(CCCOC(=O)C=CC2=CC=C(O)C(OC)=C2)=C1)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3

> <INCHI_KEY>
OVFZHMPISOASDF-UHFFFAOYSA-N

> <FORMULA>
C40H40O12

> <MOLECULAR_WEIGHT>
712.748

> <EXACT_MASS>
712.251976728

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
77.30234198742814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
7.101834691666666

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.8818514332633

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.404290057159669

> <JCHEM_PKA_STRONGEST_BASIC>
-4.208247671977543

> <JCHEM_POLAR_SURFACE_AREA>
159.44

> <JCHEM_REFRACTIVITY>
193.51789999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      18.261  10.543   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.261   9.003   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.927   8.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.927   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.593   5.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.593   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.260   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.926   5.923   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.592   3.613   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.680   6.698   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.204   8.162   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.698   8.483   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.235   9.307   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.759  10.771   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.789  11.916   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.313  13.381   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.344  14.525   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.850  14.205   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.881  15.349   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.326  12.740   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.832  12.420   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.308  10.955   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.296  11.596   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.400   0.175   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.630  -1.158   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.260   6.693   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.260   8.233   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.593   9.003   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.593  10.543   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   29                                                       
CONECT   38   22   19   39                                                  
CONECT   39   38   14                                                       
CONECT   40   21   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   40                                                       
CONECT   49    5   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    3   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
[2-(4-Hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₀H₄₀O₁₂

Average Mass

712.7480 Da

Monoisotopic Mass

712.25198 Da

IUPAC Name

[2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C2OC(C(COC(=O)C=CC3=CC=C(O)C(OC)=C3)C2=CC(CCCOC(=O)C=CC2=CC=C(O)C(OC)=C2)=C1)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3

InChI Key

OVFZHMPISOASDF-UHFFFAOYSA-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
Durio oxleyanus	LOTUS Database	35616633
Durio zibethinus	LOTUS Database	35616633
Helicteres hirsuta	LOTUS Database	35616633
Hibiscus taiwanensis	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
Norlignan skeleton
Neolignan skeleton
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Benzofuran
Coumaran
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
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	5.78	ALOGPS
logP	7.1	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	159.44 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	193.52 m³·mol⁻¹	ChemAxon
Polarizability	77.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0222066)

MOL for NP0222066 ([2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0222066 ([2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0222066 ([2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0222066 ([2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0222066 ([2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0222066 ([2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0222066 ([2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0222066 ([2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0222066 ([2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0222066 ([2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)