NP-MRD: Showing NP-Card for (2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0282994)

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Record Information

Version

2.0

Created at

2022-09-09 10:03:12 UTC

Updated at

2022-09-09 10:03:13 UTC

NP-MRD ID

NP0282994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2S,3R,4R,5S,6R)-2-{2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. (2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Shorea hemsleyana. These are phenylpropanoids containing the 2-phenylbenzofuran moiety (2S,3R,4R,5S,6R)-2-{2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652308141918262D          

 56 62  0  0  1  0            999 V2000
    3.9934    2.4750    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
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   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
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    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
   -0.7676   -0.3020    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
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    5.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    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
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   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
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    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
   -0.3018    5.1746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 C   0  0  2  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
    1.7798    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0150    3.4338    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  2  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2502    5.7877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0572    5.6161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3121    4.8315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  1  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
    0.7601    4.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6608    4.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    6.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    6.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    4.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.4750    0.0000 O   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
  4  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  2  0  0  0  0
 16  3  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  4  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  6  0  0  0
 26 15  1  1  0  0  0
 27 18  1  0  0  0  0
 28 19  1  6  0  0  0
 28 27  1  0  0  0  0
 29 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 30  1  6  0  0  0
 32 26  1  0  0  0  0
 33 25  1  0  0  0  0
 31 34  1  0  0  0  0
 34 32  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 17  1  1  0  0  0
 28 37  1  0  0  0  0
 38 27  2  0  0  0  0
 38 30  1  0  0  0  0
 39 29  1  6  0  0  0
 36 39  1  0  0  0  0
 31 40  1  0  0  0  0
 41 14  1  0  0  0  0
 42 15  1  0  0  0  0
 43 20  1  0  0  0  0
 44 21  1  0  0  0  0
 45 22  1  0  0  0  0
 46 23  1  0  0  0  0
 47 24  1  0  0  0  0
 32 48  1  6  0  0  0
 33 49  1  1  0  0  0
 34 50  1  1  0  0  0
 35 51  1  6  0  0  0
 36 52  1  1  0  0  0
 40 53  1  1  0  0  0
 25 54  1  0  0  0  0
 39 54  1  0  0  0  0
 26 55  1  0  0  0  0
 40 55  1  0  0  0  0
 37 56  1  0  0  0  0
 56 38  1  0  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
    7.2213   -0.5045   -1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465    0.8864   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    1.3483   -0.3561 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0004    0.9094   -0.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    1.7039    0.2374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8126    1.1962   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    1.3261   -1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    1.9382   -2.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    0.8711   -1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    0.2603   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -0.2130   -1.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2572    0.2891   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.4676    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921    2.5691    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    3.7521    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    4.8512    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    6.0375    1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    7.1244    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894    7.0721    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    8.1654    0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    5.8888    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    4.8045    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900    1.5507    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3870   -1.8229    0.0626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0229   -2.9623   -0.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0652   -3.8199   -0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1930   -5.9598    2.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6813   -2.3212    1.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9665   -2.8607    1.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5927   -1.8614   -1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -1.7324   -0.9515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3836   -2.5056   -1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -2.5069   -3.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -3.2558   -4.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -4.0049   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -4.7441   -4.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -4.0073   -2.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -3.2571   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.1378    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7770    1.0085   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -0.1067   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    2.4873   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    3.8788    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    6.0948    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    8.0368    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    8.0858    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    5.8626   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    3.9230   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864    2.4706    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653    1.5142    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652308141918262D          

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    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  2  0  0  0  0
 16  3  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  4  1  0  0  0  0
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 33 25  1  0  0  0  0
 31 34  1  0  0  0  0
 34 32  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 17  1  1  0  0  0
 28 37  1  0  0  0  0
 38 27  2  0  0  0  0
 38 30  1  0  0  0  0
 39 29  1  6  0  0  0
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 31 40  1  0  0  0  0
 41 14  1  0  0  0  0
 42 15  1  0  0  0  0
 43 20  1  0  0  0  0
 44 21  1  0  0  0  0
 45 22  1  0  0  0  0
 46 23  1  0  0  0  0
 47 24  1  0  0  0  0
 32 48  1  6  0  0  0
 33 49  1  1  0  0  0
 34 50  1  1  0  0  0
 35 51  1  6  0  0  0
 36 52  1  1  0  0  0
 40 53  1  1  0  0  0
 25 54  1  0  0  0  0
 39 54  1  0  0  0  0
 26 55  1  0  0  0  0
 40 55  1  0  0  0  0
 37 56  1  0  0  0  0
 56 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O)[C@@H]([C@@H](O)[C@@H]1O)C1=C(O)C=C(\C=C\C2=CC=C(O)C=C2)C2=C1O[C@H]([C@@H]2C1=CC(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O16/c41-14-25-33(49)35(51)36(52)39(54-25)29-22(45)12-19(13-23(29)46)28-27-18(4-1-16-2-7-20(43)8-3-16)11-24(47)30(31-34(50)32(48)26(15-42)55-40(31)53)38(27)56-37(28)17-5-9-21(44)10-6-17/h1-13,25-26,28,31-37,39-53H,14-15H2/b4-1+/t25-,26-,28-,31-,32-,33-,34-,35+,36-,37+,39+,40-/m1/s1

> <INCHI_KEY>
VDNPAQILRRZMAJ-PNRICSSHSA-N

> <FORMULA>
C40H42O16

> <MOLECULAR_WEIGHT>
778.76

> <EXACT_MASS>
778.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.87179028071105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-{2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.7059824349999994

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.852451383853744

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.390493073950713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649126148462856

> <JCHEM_POLAR_SURFACE_AREA>
290.68

> <JCHEM_REFRACTIVITY>
196.2307000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-{2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.340   3.801   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.877   4.625   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.070   9.979   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.121  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.454   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.864   5.265   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.401   6.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.563   9.659   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.121  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.787   1.540   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       1.895   6.410   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.467  10.804   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.973  10.483   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.449   9.019   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.419   7.874   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.787  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.100   8.835   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.454  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.454  10.780   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.743   0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.642   5.585   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.431   7.234   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.788  -5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.009  12.268   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.004  11.628   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.956   8.699   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.453  -2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.088   8.195   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.787  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    4   16                                                       
CONECT    2    7   16                                                       
CONECT    3    8   16                                                       
CONECT    4    1   18                                                       
CONECT    5    9   17                                                       
CONECT    6   10   17                                                       
CONECT    7    2   20                                                       
CONECT    8    3   20                                                       
CONECT    9    5   21                                                       
CONECT   10    6   21                                                       
CONECT   11   18   24                                                       
CONECT   12   19   22                                                       
CONECT   13   19   23                                                       
CONECT   14   25   41                                                       
CONECT   15   26   42                                                       
CONECT   16    1    2    3                                                  
CONECT   17    5    6   37                                                  
CONECT   18    4   11   27                                                  
CONECT   19   12   13   28                                                  
CONECT   20    7    8   43                                                  
CONECT   21    9   10   44                                                  
CONECT   22   12   29   45                                                  
CONECT   23   13   29   46                                                  
CONECT   24   11   30   47                                                  
CONECT   25   14   33   54                                                  
CONECT   26   15   32   55                                                  
CONECT   27   18   28   38                                                  
CONECT   28   19   27   37                                                  
CONECT   29   22   23   39                                                  
CONECT   30   24   31   38                                                  
CONECT   31   30   34   40                                                  
CONECT   32   26   34   48                                                  
CONECT   33   25   35   49                                                  
CONECT   34   31   32   50                                                  
CONECT   35   33   36   51                                                  
CONECT   36   35   39   52                                                  
CONECT   37   17   28   56                                                  
CONECT   38   27   30   56                                                  
CONECT   39   29   36   54                                                  
CONECT   40   31   53   55                                                  
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   40                                                            
CONECT   54   25   39                                                       
CONECT   55   26   40                                                       
CONECT   56   37   38                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₆

Average Mass

778.7600 Da

Monoisotopic Mass

778.24729 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O)[C@@H]([C@@H](O)[C@@H]1O)C1=C(O)C=C(\C=C\C2=CC=C(O)C=C2)C2=C1O[C@H]([C@@H]2C1=CC(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C40H42O16/c41-14-25-33(49)35(51)36(52)39(54-25)29-22(45)12-19(13-23(29)46)28-27-18(4-1-16-2-7-20(43)8-3-16)11-24(47)30(31-34(50)32(48)26(15-42)55-40(31)53)38(27)56-37(28)17-5-9-21(44)10-6-17/h1-13,25-26,28,31-37,39-53H,14-15H2/b4-1+/t25-,26-,28-,31-,32-,33-,34-,35+,36-,37+,39+,40-/m1/s1

InChI Key

VDNPAQILRRZMAJ-PNRICSSHSA-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
Shorea hemsleyana	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
Neolignan skeleton
1-phenylcoumaran
Phenolic glycoside
Stilbene
C-glycosyl compound
Glycosyl compound
Coumaran
Styrene
Resorcinol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
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	1.3	ALOGPS
logP	0.71	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.39	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	290.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	196.23 m³·mol⁻¹	ChemAxon
Polarizability	77.87 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

101073245

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0282994)

MOL for NP0282994 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0282994 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0282994 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0282994 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0282994 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0282994 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0282994 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0282994 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0282994 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0282994 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2r,3r)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)