NP-MRD: Showing NP-Card for (2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0328137)

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Record Information

Version

2.0

Created at

2022-09-12 11:20:32 UTC

Updated at

2022-09-12 11:20:32 UTC

NP-MRD ID

NP0328137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Hemsleyanoloside B belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Shorea uliginosa. Based on a literature review very few articles have been published on Hemsleyanoloside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213202D          

 56 62  0  0  1  0            999 V2000
    0.7132    5.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    4.5057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6710    3.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    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
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2089   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2089   -2.3479    0.0000 O   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   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    3.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    4.0641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7499    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    4.6772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6459    5.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  1  0  0  0
 26 38  2  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  2  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
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 10 48  1  0  0  0  0
 48 49  2  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
    8.0573   -2.6961   -1.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005   -2.2795   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005   -0.9125   -0.6496 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9025    0.5005   -0.7288 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5203    0.7394   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.7624    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.8058    1.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    0.7458    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.7020    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    0.4601    1.4497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5431    0.5817    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066    1.6255   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    3.0360    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    3.9755   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    5.3845   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    6.1928   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    7.5714   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    8.2330   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    9.6037   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    7.4352   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7036   -2.0416    0.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2852   -1.4453    3.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -0.7419    4.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -1.3819    5.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -2.7334    5.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9056    7.9511   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4485    2.5878    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7410    0.4214    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 90  1  0
M  END


  Mrv1652309122213202D          

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   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    3.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    4.0641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7499    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    4.6772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6459    5.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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  2  0  0  0  0
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 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  1  0  0  0
 26 38  2  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  2  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
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 10 48  1  0  0  0  0
 48 49  2  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0328137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2O[C@@H]([C@H](C2=C(\C=C\C2=CC=C(O)C=C2)C=C1O)C1=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/c41-14-25-31(48)33(50)35(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(40-36(53)34(51)32(49)26(15-42)55-40)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>
JVUSROPMPWEDQI-QCBZBLAVSA-N

> <FORMULA>
C40H42O16

> <MOLECULAR_WEIGHT>
778.76

> <EXACT_MASS>
778.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
79.29747870029705

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

> <JCHEM_LOGP>
0.44585266000000046

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.688368518148161

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.194319108284205

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491263337456887

> <JCHEM_POLAR_SURFACE_AREA>
290.67999999999995

> <JCHEM_REFRACTIVITY>
196.2761

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0       1.331  11.020   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.807   9.555   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.777   8.411   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.253   6.946   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.222   5.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.235   5.161   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   4.087   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   4.857   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924   6.397   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   7.167   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.258   8.707   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.258  -5.153   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.925  -6.693   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.924  -7.463   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.924  -9.003   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.590  -6.693   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.257  -7.463   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.590  -5.153   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.257  -4.383   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.940  -1.303   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.839   3.513   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.284   6.122   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.315   4.977   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.760   7.586   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.267   7.907   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.730   8.731   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.206  10.195   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7   49                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   48                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   38                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   13   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   38                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   26   12   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   11   41                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   41                                                       
CONECT   48   10   49                                                       
CONECT   49   48    6   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    3   56                                                  
CONECT   56   55                                                            
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

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

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2O[C@@H]([C@H](C2=C(\C=C\C2=CC=C(O)C=C2)C=C1O)C1=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/c41-14-25-31(48)33(50)35(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(40-36(53)34(51)32(49)26(15-42)55-40)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

JVUSROPMPWEDQI-QCBZBLAVSA-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 uliginosa	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
Resorcinol
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Ether
Polyol
Alcohol
Primary alcohol
Organic oxygen compound
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	0.45	ChemAxon
pKa (Strongest Acidic)	8.19	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	196.28 m³·mol⁻¹	ChemAxon
Polarizability	79.3 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

102577447

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-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0328137)

MOL for NP0328137 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0328137 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0328137 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0328137 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0328137 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0328137 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0328137 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0328137 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0328137 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0328137 ((2s,3r,4r,5s,6r)-2-{2,6-dihydroxy-4-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)