NP-MRD: Showing NP-Card for Piceaside D (NP0073669)

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Record Information

Version

2.0

Created at

2022-04-28 18:53:47 UTC

Updated at

2022-04-28 18:53:47 UTC

NP-MRD ID

NP0073669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Piceaside D

Description

Piceaside D belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Piceaside D is found in Picea abies . Based on a literature review very few articles have been published on Piceaside D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220532D          

 59 65  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9429   -3.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3020   -2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8212    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9246   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6391    3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2102    1.9354    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 22 25  1  6  0  0  0
 21 26  1  1  0  0  0
 20 27  1  6  0  0  0
 27 28  1  0  0  0  0
 13 29  1  0  0  0  0
  9 30  1  1  0  0  0
 30 31  2  0  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
 30 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
  2 39  1  0  0  0  0
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 51 58  1  1  0  0  0
 50 59  1  6  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0
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 56101  1  0
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 49 94  1  1
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 51 96  1  1
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 53 98  1  1
 54 99  1  0
 55100  1  0
M  END


  Mrv1652304282220532D          

 59 65  0  0  1  0            999 V2000
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    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0470   -2.0129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5990   -1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3536    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 22 25  1  6  0  0  0
 21 26  1  1  0  0  0
 20 27  1  6  0  0  0
 27 28  1  0  0  0  0
 13 29  1  0  0  0  0
  9 30  1  1  0  0  0
 30 31  2  0  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
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  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
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 49 48  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 53 55  1  1  0  0  0
 55 56  1  0  0  0  0
 52 57  1  6  0  0  0
 51 58  1  1  0  0  0
 50 59  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0073669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@H]1OC2=C(O)C=C(\C=C\C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3)C=C2[C@@H]1C1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H44O18/c1-54-28-12-19(4-5-26(28)46)38-31(20-10-22(45)14-24(11-20)56-41-37(53)35(51)33(49)30(16-43)58-41)25-8-18(9-27(47)39(25)59-38)3-2-17-6-21(44)13-23(7-17)55-40-36(52)34(50)32(48)29(15-42)57-40/h2-14,29-38,40-53H,15-16H2,1H3/b3-2+/t29-,30-,31+,32-,33-,34+,35+,36-,37-,38-,40-,41-/m1/s1

> <INCHI_KEY>
FOHVMOBGAZXASK-YEEFZZMNSA-N

> <FORMULA>
C41H44O18

> <MOLECULAR_WEIGHT>
824.785

> <EXACT_MASS>
824.252764577

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
82.92056816574006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
0.9631216959999982

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.115141988560751

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.587792510620496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465892526243

> <JCHEM_POLAR_SURFACE_AREA>
298.14

> <JCHEM_REFRACTIVITY>
202.7724

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.315  -3.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.284  -4.582   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.760  -6.046   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.267  -6.367   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.297  -5.222   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.821  -3.757   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.852  -2.613   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.803  -5.542   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.742  -7.831   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.730  -7.191   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.206  -8.655   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.235  -3.621   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.400   5.510   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.630   6.844   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.259   1.303   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.926   1.303   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.926  -0.237   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.592  -1.007   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.259  -0.237   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.592  -2.547   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.260   2.073   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.260   3.613   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.926   5.923   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.260   6.693   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.593   5.923   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      15.593   4.383   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      16.927   6.693   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      16.927   8.233   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      14.260   8.233   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      11.592   6.693   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.592   3.613   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   20   28                                                       
CONECT   28   27                                                            
CONECT   29   13                                                            
CONECT   30    9   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33                                                            
CONECT   39    2   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45                                                            
CONECT   48   43   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   59                                                  
CONECT   51   50   52   58                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   52                                                            
CONECT   58   51                                                            
CONECT   59   50                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₄O₁₈

Average Mass

824.7850 Da

Monoisotopic Mass

824.25276 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@H]1OC2=C(O)C=C(\C=C\C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3)C=C2[C@@H]1C1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1

InChI Identifier

InChI=1S/C41H44O18/c1-54-28-12-19(4-5-26(28)46)38-31(20-10-22(45)14-24(11-20)56-41-37(53)35(51)33(49)30(16-43)58-41)25-8-18(9-27(47)39(25)59-38)3-2-17-6-21(44)13-23(7-17)55-40-36(52)34(50)32(48)29(15-42)57-40/h2-14,29-38,40-53H,15-16H2,1H3/b3-2+/t29-,30-,31+,32-,33-,34+,35+,36-,37-,38-,40-,41-/m1/s1

InChI Key

FOHVMOBGAZXASK-YEEFZZMNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Picea abies	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Stilbene glycoside
Linear 1,7-diphenylheptane skeleton
Neolignan skeleton
1-phenylcoumaran
Phenolic glycoside
Stilbene
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Benzofuran
Coumaran
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Styrene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
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	1.75	ALOGPS
logP	0.96	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	298.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	202.77 m³·mol⁻¹	ChemAxon
Polarizability	82.92 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

C00034148

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

101847665

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Piceaside D (NP0073669)

MOL for NP0073669 (Piceaside D)

3D MOL for NP0073669 (Piceaside D)

3D SDF for NP0073669 (Piceaside D)

3D-SDF for NP0073669 (Piceaside D)

PDB for NP0073669 (Piceaside D)

3D PDB for NP0073669 (Piceaside D)

SMILES for NP0073669 (Piceaside D)

INCHI for NP0073669 (Piceaside D)

Structure for NP0073669 (Piceaside D)

3D Structure for NP0073669 (Piceaside D)