NP-MRD: Showing NP-Card for (+)-alpha-Viniferin 13b-O-beta-glucopyranoside (NP0072596)

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Record Information

Version

2.0

Created at

2022-04-28 17:55:26 UTC

Updated at

2022-04-28 17:55:26 UTC

NP-MRD ID

NP0072596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-alpha-Viniferin 13b-O-beta-glucopyranoside

Description

(2S,3R,4S,5R,6R)-2-{[(2R,3R,10R,11R,18S,19S)-15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]Heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (+)-alpha-Viniferin 13b-O-beta-glucopyranoside is found in Shorea hemsleyana. Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-2-{[(2R,3R,10R,11R,18S,19S)-15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]Heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219552D          

 62 72  0  0  1  0            999 V2000
    0.3307   -1.1920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4847   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    0.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -0.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877   -1.2959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8847   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -2.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -3.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -4.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    2.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.1294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5735   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -1.9324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5051   -2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2272   -3.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2577   -2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -3.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0825   -2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -3.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -0.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    0.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    0.8902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8400    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873    2.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    3.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564    3.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.7646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8047    0.2791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9372   -0.5352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2982   -1.0571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4307   -1.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4437    0.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  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
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  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
  1 23  1  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
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
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 56 59  1  6  0  0  0
 55 60  1  6  0  0  0
 54 61  1  6  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

102112  0  0  0  0  0  0  0  0999 V2000
    6.9815    1.1508    5.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    0.3237    3.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108   -0.0908    3.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3023    0.9674    2.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.7598    1.3382 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1598    1.7210    0.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.5509    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    2.7069   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.6112   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    1.3744   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    0.2574   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    0.3270    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -1.1187   -0.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2566   -1.3220    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8288    1.5993   -1.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2268    2.9531   -1.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5013    4.5919   -1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    4.9727   -3.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315    5.6263   -3.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    4.6870   -3.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181    4.0334   -3.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9209   -1.6269    0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637   -0.6465    1.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8319    0.3376    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042    0.5820    2.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5161    1.5145    2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2547    1.0106   -0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -0.6120    0.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3470   -0.5998    0.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -1.1431    2.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3860   -1.9272    2.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9959    4.9794   -4.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60100  1  0
 61101  1  6
 62102  1  0
M  END


  Mrv1652304282219552D          

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    0.9842    3.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 36  1  0  0  0  0
 25 37  1  0  0  0  0
 20 38  1  0  0  0  0
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 19 41  1  0  0  0  0
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 18 43  1  0  0  0  0
 43 44  1  6  0  0  0
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 39 51  1  0  0  0  0
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 56 59  1  6  0  0  0
 55 60  1  6  0  0  0
 54 61  1  6  0  0  0
 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C4[C@H]([C@@H](OC4=C2)C2=CC=C(O)C=C2)C2=C4[C@@H]([C@H](OC4=CC(O)=C2)C2=CC=C(O)C=C2)C2=C4[C@@H]3[C@@H](OC4=CC(O)=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H40O14/c49-19-35-42(55)43(56)44(57)48(62-35)58-28-17-31-38-34(18-28)61-46(21-3-9-24(51)10-4-21)40(38)29-13-26(53)15-32-36(29)39(45(59-32)20-1-7-23(50)8-2-20)30-14-27(54)16-33-37(30)41(31)47(60-33)22-5-11-25(52)12-6-22/h1-18,35,39-57H,19H2/t35-,39+,40-,41-,42+,43+,44-,45-,46+,47+,48-/m1/s1

> <INCHI_KEY>
VIVONGHCNYVJQJ-UWNYZEOBSA-N

> <FORMULA>
C48H40O14

> <MOLECULAR_WEIGHT>
840.834

> <EXACT_MASS>
840.241805968

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
86.63432836583293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3R,10R,11R,18S,19S)-15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.406242657666666

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.171225687068645

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.772848611148603

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953457012124

> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999994

> <JCHEM_REFRACTIVITY>
219.89639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3R,10R,11R,18S,19S)-15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-7-yl]oxy}-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       0.617  -2.225   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.905  -0.712   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.098   0.262   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.850   1.782   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.410   2.328   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.782   1.354   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.535  -0.166   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.567  -1.026   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.910  -2.419   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.651  -3.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.853  -5.086   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.594  -6.436   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.133  -6.469   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.932  -5.152   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.191  -3.802   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.874  -7.819   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.163   3.848   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.637   0.242   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.804  -0.764   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.051  -2.284   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.264  -3.607   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.810  -4.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.370  -3.569   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.177  -4.543   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.424  -6.063   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.864  -6.609   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.057  -5.635   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.317  -6.098   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.195  -4.833   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.735  -4.800   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.476  -3.450   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.016  -3.417   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.814  -4.733   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.073  -6.083   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.534  -6.117   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.354  -4.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.769  -7.037   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.491  -2.830   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.684  -1.856   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.437  -0.336   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.997   0.210   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.768   1.534   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.233   1.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.435   2.978   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.895   2.945   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.096   4.262   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.837   5.612   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.377   5.645   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.176   4.328   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.039   6.929   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.124  -2.401   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.317  -1.427   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.069   0.093   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.262   1.067   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.702   0.521   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.949  -0.999   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.757  -1.973   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      12.004  -3.493   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.389  -1.545   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.895   1.495   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      11.015   2.587   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      12.208   3.561   0.000  0.00  0.00           O+0
CONECT    1    2    9   23                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8    1   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17    5                                                            
CONECT   18    3   19   43                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22    1   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   21   30                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33                                                            
CONECT   37   25                                                            
CONECT   38   20   39                                                       
CONECT   39   38   40   51                                                  
CONECT   40   39   41                                                       
CONECT   41   40   19   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   18   44                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   47                                                            
CONECT   51   39   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   61                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   52   58                                                  
CONECT   58   57                                                            
CONECT   59   56                                                            
CONECT   60   55                                                            
CONECT   61   54   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₄₀O₁₄

Average Mass

840.8340 Da

Monoisotopic Mass

840.24181 Da

IUPAC Name

(2S,3R,4S,5R,6R)-2-{[(2R,3R,10R,11R,18S,19S)-15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC3=C4[C@H]([C@@H](OC4=C2)C2=CC=C(O)C=C2)C2=C4[C@@H]([C@H](OC4=CC(O)=C2)C2=CC=C(O)C=C2)C2=C4[C@@H]3[C@@H](OC4=CC(O)=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C48H40O14/c49-19-35-42(55)43(56)44(57)48(62-35)58-28-17-31-38-34(18-28)61-46(21-3-9-24(51)10-4-21)40(38)29-13-26(53)15-32-36(29)39(45(59-32)20-1-7-23(50)8-2-20)30-14-27(54)16-33-37(30)41(31)47(60-33)22-5-11-25(52)12-6-22/h1-18,35,39-57H,19H2/t35-,39+,40-,41-,42+,43+,44-,45-,46+,47+,48-/m1/s1

InChI Key

VIVONGHCNYVJQJ-UWNYZEOBSA-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
Shorea hemsleyana	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
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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
logP	4.6	ALOGPS
logP	5.41	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.77	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	228.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	219.9 m³·mol⁻¹	ChemAxon
Polarizability	86.63 Å³	ChemAxon
Number of Rings	11	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

163001996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-alpha-Viniferin 13b-O-beta-glucopyranoside (NP0072596)

MOL for NP0072596 ((+)-alpha-Viniferin 13b-O-beta-glucopyranoside)

3D MOL for NP0072596 ((+)-alpha-Viniferin 13b-O-beta-glucopyranoside)

3D SDF for NP0072596 ((+)-alpha-Viniferin 13b-O-beta-glucopyranoside)

3D-SDF for NP0072596 ((+)-alpha-Viniferin 13b-O-beta-glucopyranoside)

PDB for NP0072596 ((+)-alpha-Viniferin 13b-O-beta-glucopyranoside)

3D PDB for NP0072596 ((+)-alpha-Viniferin 13b-O-beta-glucopyranoside)

SMILES for NP0072596 ((+)-alpha-Viniferin 13b-O-beta-glucopyranoside)

INCHI for NP0072596 ((+)-alpha-Viniferin 13b-O-beta-glucopyranoside)

Structure for NP0072596 ((+)-alpha-Viniferin 13b-O-beta-glucopyranoside)

3D Structure for NP0072596 ((+)-alpha-Viniferin 13b-O-beta-glucopyranoside)