NP-MRD: Showing NP-Card for 2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0149191)

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Record Information

Version

2.0

Created at

2022-09-02 05:02:29 UTC

Updated at

2022-09-02 05:02:29 UTC

NP-MRD ID

NP0149191

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-(3-{2-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is found in Picea abies. Based on a literature review very few articles have been published on 2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207022D          

 58 64  0  0  0  0            999 V2000
    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
    8.3536    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    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
    7.6391    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   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
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    2.6378    2.3479    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
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   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
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    3.0919    5.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    5.2559    0.0000 C   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
    4.1960    6.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538    4.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8567    3.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   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
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6462    1.5229    0.0000 O   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
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    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3536    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    6.0604    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  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
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 41  2  0  0  0  0
 23 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
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 43 50  1  0  0  0  0
 42 51  1  0  0  0  0
 19 51  1  0  0  0  0
 12 52  2  0  0  0  0
  7 52  1  0  0  0  0
  5 53  1  0  0  0  0
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 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
   10.9992   -2.2232   -1.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5231   -1.8688    3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9395   -1.3834    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8774   -3.3174    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53 95  1  1
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 55 97  1  1
 56 98  1  0
 57 99  1  6
 58100  1  0
M  END


  Mrv1652309022207022D          

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    3.0919    5.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4509    5.8689    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
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    4.9608    4.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    3.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2428    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   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
   -0.1712    1.5229    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
   -1.4087    0.8085    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    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 O   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
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3536    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    6.0604    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  1  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 41  2  0  0  0  0
 23 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 43 50  1  0  0  0  0
 42 51  1  0  0  0  0
 19 51  1  0  0  0  0
 12 52  2  0  0  0  0
  7 52  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149191

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC(O)=CC(C=CC3=CC(O)=C4OC(C(C4=C3)C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C3=CC=C(O)C(O)=C3)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O18/c41-14-28-31(48)33(50)35(52)39(56-28)54-22-6-16(5-20(43)12-22)1-2-17-7-24-30(37(58-38(24)27(47)8-17)18-3-4-25(45)26(46)11-18)19-9-21(44)13-23(10-19)55-40-36(53)34(51)32(49)29(15-42)57-40/h1-13,28-37,39-53H,14-15H2

> <INCHI_KEY>
KUGWVJKBPZXTOX-UHFFFAOYSA-N

> <FORMULA>
C40H42O18

> <MOLECULAR_WEIGHT>
810.758

> <EXACT_MASS>
810.237114512

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
80.36574677291534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.8172276399999988

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.219458401976595

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.772156559939127

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465902275316

> <JCHEM_POLAR_SURFACE_AREA>
309.14

> <JCHEM_REFRACTIVITY>
198.29010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      18.261   9.003   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.927   8.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.593   9.003   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.260   8.233   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.926   9.003   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.592   8.233   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.926   5.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.260   3.613   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   4.383   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  C   UNK     0       0.143   5.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.333   7.338   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.839   7.658   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.698   8.483   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.204   8.162   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.235   9.307   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.741   8.987   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.772  10.131   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.278   9.811   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.308  10.955   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.832  12.420   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.754   8.346   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.260   8.026   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.723   7.202   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.199   5.737   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.217   7.522   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.187   6.378   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.680   6.698   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.400   5.510   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.926  10.543   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.592  11.313   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      14.260  11.313   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      14.260  12.853   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      15.593  10.543   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      16.927  11.313   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   52                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   52                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   51                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   15                                                       
CONECT   22   20   23   42                                                  
CONECT   23   22   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
CONECT   41   28   23                                                       
CONECT   42   22   43   51                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43                                                       
CONECT   51   42   19                                                       
CONECT   52   12    7                                                       
CONECT   53    5   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₈

Average Mass

810.7580 Da

Monoisotopic Mass

810.23711 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=CC(C=CC3=CC(O)=C4OC(C(C4=C3)C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C3=CC=C(O)C(O)=C3)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C40H42O18/c41-14-28-31(48)33(50)35(52)39(56-28)54-22-6-16(5-20(43)12-22)1-2-17-7-24-30(37(58-38(24)27(47)8-17)18-3-4-25(45)26(46)11-18)19-9-21(44)13-23(10-19)55-40-36(53)34(51)32(49)29(15-42)57-40/h1-13,28-37,39-53H,14-15H2

InChI Key

KUGWVJKBPZXTOX-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
Picea abies	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
Lignan glycoside
Stilbene glycoside
Linear 1,7-diphenylheptane skeleton
Neolignan skeleton
1-phenylcoumaran
Phenolic glycoside
Stilbene
O-glycosyl compound
Glycosyl compound
Coumaran
Benzofuran
Phenoxy compound
Phenol ether
Catechol
Styrene
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Alcohol
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
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
logP	1.59	ALOGPS
logP	0.82	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.77	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	309.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	198.29 m³·mol⁻¹	ChemAxon
Polarizability	80.37 Å³	ChemAxon
Number of Rings	7	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

162935066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0149191)

MOL for NP0149191 (2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0149191 (2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0149191 (2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0149191 (2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0149191 (2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0149191 (2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0149191 (2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0149191 (2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0149191 (2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0149191 (2-(3-{2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)