NP-MRD: Showing NP-Card for (2s,3r)-6-{[(2s,3r,4r,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol (NP0162048)

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Record Information

Version

2.0

Created at

2022-09-02 20:22:46 UTC

Updated at

2022-09-02 20:22:47 UTC

NP-MRD ID

NP0162048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r)-6-{[(2s,3r,4r,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol

Description

Caloflavan B belongs to the class of organic compounds known as 6-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 6-position. Based on a literature review very few articles have been published on Caloflavan B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222222D          

 58 65  0  0  1  0            999 V2000
   -2.4555    1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663    0.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071    1.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    2.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -0.0769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4491   -0.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2696   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750   -1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310   -0.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -1.2330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6166   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -1.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -3.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -2.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -1.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  2  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
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 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
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 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
 50 58  1  0  0  0  0
 43 58  1  0  0  0  0
M  END

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
   -2.2689   -1.1907    2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -1.1983    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -2.3428    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -2.4451   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622   -3.5909   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952   -4.6433   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445   -5.7531   -0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -4.5500    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258   -3.4089    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -3.3735    2.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039    0.0091    0.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6020    0.9720    0.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7250    0.7588   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457    0.0857    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9653   -0.1751   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0527    0.2239   -1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989   -0.0509   -2.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707    0.8896   -2.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    1.1498   -1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    2.2412    0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5560    2.6135   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1155   -0.5563    4.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372   -0.6377    3.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    0.3116    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2568    2.6706    0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    1.5115   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    0.3579   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -0.8120   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 48  1  0
 48 47  1  0
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  2  1  2  0
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  4  5  1  0
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 50 91  1  6
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 53 93  1  0
 55 94  1  0
 56 95  1  0
 57 96  1  0
M  END


  Mrv1652309022222222D          

 58 65  0  0  1  0            999 V2000
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -1.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  2  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
 50 58  1  0  0  0  0
 43 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O)C(C([C@H]3[C@H](O[C@H]([C@@H]3C(=O)C3=CC=C(O)C=C3O)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3O)C3=CC=C(O)C=C3)=C(O)C=C2O[C@H]1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O13/c46-24-7-1-21(2-8-24)37(38-34(53)20-36-31(42(38)56)19-35(54)43(57-36)22-3-9-25(47)10-4-22)39-40(41(55)29-15-13-27(49)17-32(29)51)44(23-5-11-26(48)12-6-23)58-45(39)30-16-14-28(50)18-33(30)52/h1-18,20,35,37,39-40,43-54,56H,19H2/t35-,37?,39-,40+,43+,44+,45-/m1/s1

> <INCHI_KEY>
KFLHWDGAXNVHCD-NYJKDYBGSA-N

> <FORMULA>
C45H38O13

> <MOLECULAR_WEIGHT>
786.786

> <EXACT_MASS>
786.231241284

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
78.87528652830477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-6-{[(2S,3R,4R,5R)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
7.5499214226666655

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.64110355726783

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.777724677494905

> <JCHEM_PKA_STRONGEST_BASIC>
-4.911615446773223

> <JCHEM_POLAR_SURFACE_AREA>
237.82999999999996

> <JCHEM_REFRACTIVITY>
210.6795

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-6-{[(2S,3R,4R,5R)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-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      -4.584   2.393   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.728   1.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.193   1.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.337   0.808   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.802   1.284   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.122   2.790   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -11.587   3.266   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.978   3.821   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.513   3.345   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.368   4.375   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.408  -0.144   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.438  -1.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.970  -1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.875  -2.373   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.407  -2.212   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.033  -0.805   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.565  -0.644   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.128   0.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.596   0.280   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.668  -2.622   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.162  -2.302   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.018  -3.332   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.553  -2.856   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.408  -3.887   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.729  -5.393   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.416  -6.423   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.193  -5.869   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.338  -4.838   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.802  -5.314   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.364  -3.454   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9                                                            
CONECT   11    2   12   30                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   12   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28                                                            
CONECT   30   21   11   31                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39   31   40   45                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   58                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   39   46                                                  
CONECT   46   45                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   58                                                  
CONECT   51   50   52   57                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   51                                                       
CONECT   58   50   43                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₃₈O₁₃

Average Mass

786.7860 Da

Monoisotopic Mass

786.23124 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O)C(C([C@H]3[C@H](O[C@H]([C@@H]3C(=O)C3=CC=C(O)C=C3O)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3O)C3=CC=C(O)C=C3)=C(O)C=C2O[C@H]1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C45H38O13/c46-24-7-1-21(2-8-24)37(38-34(53)20-36-31(42(38)56)19-35(54)43(57-36)22-3-9-25(47)10-4-22)39-40(41(55)29-15-13-27(49)17-32(29)51)44(23-5-11-26(48)12-6-23)58-45(39)30-16-14-28(50)18-33(30)52/h1-18,20,35,37,39-40,43-54,56H,19H2/t35-,37?,39-,40+,43+,44+,45-/m1/s1

InChI Key

KFLHWDGAXNVHCD-NYJKDYBGSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

6-prenylated flavans

Alternative Parents

Substituents

6-prenylated flavan
Furanoid lignan
9,9p-epoxylignan
7,9p-epoxylignan
7,7p-epoxylignan
Tetrahydrofuran lignan
Linear 1,7-diphenylheptane skeleton
Dibenzylbutane lignan skeleton
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Alkyl-phenylketone
1-benzopyran
Benzopyran
Chromane
Phenylketone
Aryl alkyl ketone
Aryl ketone
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014540

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

102372364

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)-6-{[(2s,3r,4r,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol (NP0162048)

MOL for NP0162048 ((2s,3r)-6-{[(2s,3r,4r,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D MOL for NP0162048 ((2s,3r)-6-{[(2s,3r,4r,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D SDF for NP0162048 ((2s,3r)-6-{[(2s,3r,4r,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D-SDF for NP0162048 ((2s,3r)-6-{[(2s,3r,4r,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

PDB for NP0162048 ((2s,3r)-6-{[(2s,3r,4r,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D PDB for NP0162048 ((2s,3r)-6-{[(2s,3r,4r,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

SMILES for NP0162048 ((2s,3r)-6-{[(2s,3r,4r,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

INCHI for NP0162048 ((2s,3r)-6-{[(2s,3r,4r,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

Structure for NP0162048 ((2s,3r)-6-{[(2s,3r,4r,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D Structure for NP0162048 ((2s,3r)-6-{[(2s,3r,4r,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl}-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)