NP-MRD: Showing NP-Card for Polydatin (NP0043955)

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Record Information

Version

2.0

Created at

2021-06-22 17:42:39 UTC

Updated at

2021-08-20 00:00:49 UTC

NP-MRD ID

NP0043955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polydatin

Description

Trans-Piceid, also known as polydatin or piceid, belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Thus, trans-piceid is considered to be an aromatic polyketide. Trans-Piceid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Polydatin is found in Abies nephrolepis, Ampelopsis glandulosa, Arachis hypogaea, Astragalus complanatus, Cotylelobium lanceolatum, Cyclocarya paliurus, Cynomorium songaricum, Erythrophleum lasianthum, Eucalyptus rubida, Fagopyrum megacarpum, Fallopia multiflora, Foeniculum vulgare, Guibourtia tessmannii, Hopea hainanensis, Humulus lupulus, Juniperus polycarpos, Lens culinaris, Kalmia procumbens, Lysidice brevicalyx, Parthenocissus quinquefolia, Parthenocissus tricuspidata, Picea abies, Pinus koraiensis, Pleuropterus ciliinervis, Polygonum sachalinensis, Prunus dulcis, Rheum palaestinum, Rumex bucephalophorus, Shorea roxburghii, Smilax glabra, Spiraea formosana, Vateria indica, Vatica diospyroides, Veratrum dahuricum, Veratrum taliense and Vitis vinifera . Polydatin was first documented in 2013 (PMID: 22956122). Based on a literature review a small amount of articles have been published on trans-Piceid (PMID: 23137955) (PMID: 23241098) (PMID: 23342161).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652306222119422D          

 28 30  0  0  1  0            999 V2000
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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   -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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    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  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 17 26  1  6  0  0  0
 11 27  1  0  0  0  0
  3 28  1  0  0  0  0
M  END

NP0043955
     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.4607   -1.5329    3.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -0.4599    2.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342   -0.2329    1.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4818    0.0656    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    0.4047    0.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5916    0.2163   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    1.1326   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    2.4650   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    3.3885   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    4.7318   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    2.9194   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    1.5897   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.1553   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137   -0.0618   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108   -0.4853   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.8222   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -2.2589   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986   -1.3903   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237   -1.8323   -0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885   -0.0620   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    0.3802   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.7222   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -0.3437   -1.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8136    0.3674   -1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -1.7501   -0.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9255   -2.3988   -0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0534   -1.5498    0.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3649   -1.6954    0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -1.1839    3.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3261   -0.7188    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910    0.4503    3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485    0.5931    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    1.4695   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    2.8659   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    5.0358   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    3.6057   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    1.9167   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -0.8274   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151   -2.5168   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -3.3017   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5283   -1.8329    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    0.6277   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888    1.4186   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -0.3304   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -0.4588   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    0.9691   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -2.3271   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -2.6422   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -2.3573    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9102   -2.1177    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  6
  5 33  1  6
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
M  END

  Mrv1652306222119422D          

 28 30  0  0  1  0            999 V2000
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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   -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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    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  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 17 26  1  6  0  0  0
 11 27  1  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
HSTZMXCBWJGKHG-CUYWLFDKSA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.388

> <EXACT_MASS>
390.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.19156614682632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.134322793

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.220864385265285

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.602215116349766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
99.59989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piceid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043955
     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.4607   -1.5329    3.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -0.4599    2.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342   -0.2329    1.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4818    0.0656    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    0.4047    0.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5916    0.2163   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    1.1326   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    2.4650   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    3.3885   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    4.7318   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    2.9194   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    1.5897   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.1553   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137   -0.0618   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108   -0.4853   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.8222   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -2.2589   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986   -1.3903   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237   -1.8323   -0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885   -0.0620   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    0.3802   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.7222   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -0.3437   -1.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8136    0.3674   -1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -1.7501   -0.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9255   -2.3988   -0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0534   -1.5498    0.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3649   -1.6954    0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -1.1839    3.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3261   -0.7188    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910    0.4503    3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485    0.5931    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    1.4695   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    2.8659   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    5.0358   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    3.6057   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    1.9167   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -0.8274   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151   -2.5168   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -3.3017   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5283   -1.8329    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    0.6277   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888    1.4186   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -0.3304   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -0.4588   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    0.9691   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -2.3271   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -2.6422   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -2.3573    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9102   -2.1177    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  6
  5 33  1  6
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   17                                                            
CONECT   27   11                                                            
CONECT   28    3                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    NP0043955
HETATM    1  O1  UNL     1      -4.461  -1.533   3.187  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.251  -0.460   2.740  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.834  -0.233   1.280  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.482   0.066   1.318  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.956   0.405   0.069  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.592   0.216  -0.006  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.590   1.133  -0.228  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.855   2.465  -0.419  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.178   3.388  -0.644  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.140   4.732  -0.832  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.456   2.919  -0.667  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.788   1.590  -0.482  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.177   1.155  -0.520  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.614  -0.062  -0.360  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.011  -0.485  -0.400  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.344  -1.822  -0.213  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.652  -2.259  -0.244  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.699  -1.390  -0.462  1.00  0.00           C  
HETATM   19  O5  UNL     1       9.024  -1.832  -0.493  1.00  0.00           O  
HETATM   20  C15 UNL     1       7.389  -0.062  -0.649  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.061   0.380  -0.618  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.753   0.722  -0.266  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.688  -0.344  -1.044  1.00  0.00           C  
HETATM   24  O6  UNL     1      -4.814   0.367  -1.393  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.047  -1.750  -0.555  1.00  0.00           C  
HETATM   26  O7  UNL     1      -2.925  -2.399  -0.056  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.053  -1.550   0.567  1.00  0.00           C  
HETATM   28  O8  UNL     1      -6.365  -1.695   0.123  1.00  0.00           O  
HETATM   29  H1  UNL     1      -3.765  -1.184   3.793  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.326  -0.719   2.806  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.091   0.450   3.350  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.449   0.593   0.841  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.206   1.469  -0.079  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.850   2.866  -0.406  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.314   5.036  -1.785  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.277   3.606  -0.839  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.957   1.917  -0.700  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.873  -0.827  -0.181  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.515  -2.517  -0.039  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.881  -3.302  -0.095  1.00  0.00           H  
HETATM   41  H13 UNL     1       9.528  -1.833   0.406  1.00  0.00           H  
HETATM   42  H14 UNL     1       8.203   0.628  -0.821  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.889   1.419  -0.769  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.948  -0.330  -0.114  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.990  -0.459  -1.871  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.598   0.969  -2.148  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.445  -2.327  -1.392  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.353  -2.642  -0.847  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.864  -2.357   1.297  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.910  -2.118   0.860  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3   30   31
CONECT    3    4   27   32
CONECT    4    5
CONECT    5    6   23   33
CONECT    6    7
CONECT    7    8    8   22
CONECT    8    9   34
CONECT    9   10   11   11
CONECT   10   35
CONECT   11   12   36
CONECT   12   13   22   22
CONECT   13   14   14   37
CONECT   14   15   38
CONECT   15   16   16   21
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19   20
CONECT   19   41
CONECT   20   21   21   42
CONECT   21   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   49
CONECT   28   50
END

NP0043955
     RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
   -4.4607   -1.5329    3.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -0.4599    2.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342   -0.2329    1.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4818    0.0656    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    0.4047    0.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5916    0.2163   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    1.1326   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    2.4650   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    3.3885   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    4.7318   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    2.9194   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    1.5897   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.1553   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137   -0.0618   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108   -0.4853   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.8222   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -2.2589   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986   -1.3903   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237   -1.8323   -0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885   -0.0620   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    0.3802   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.7222   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -0.3437   -1.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8136    0.3674   -1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -1.7501   -0.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9255   -2.3988   -0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0534   -1.5498    0.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3649   -1.6954    0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -1.1839    3.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3261   -0.7188    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910    0.4503    3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485    0.5931    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    1.4695   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    2.8659   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    5.0358   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    3.6057   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    1.9167   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -0.8274   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151   -2.5168   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -3.3017   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5283   -1.8329    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    0.6277   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888    1.4186   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -0.3304   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -0.4588   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    0.9691   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -2.3271   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -2.6422   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -2.3573    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9102   -2.1177    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  6
  5 33  1  6
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
3,4',5-Trihydroxystilbene-3-beta-D-glucoside	ChEBI
3,4,5-Trihydroxystilbene-3-beta-monoglucoside	ChEBI
Piceid	ChEBI
Polydatin	ChEBI
trans-Resveratrol 3-beta-D-glucoside	ChEBI
trans-Resveratrol 3-beta-glucoside	ChEBI
trans-Resveratrol 3-O-beta-D-glucoside	ChEBI
3,4',5-Trihydroxystilbene-3-b-D-glucoside	Generator
3,4',5-Trihydroxystilbene-3-β-D-glucoside	Generator
3,4,5-Trihydroxystilbene-3-b-monoglucoside	Generator
3,4,5-Trihydroxystilbene-3-β-monoglucoside	Generator
trans-Resveratrol 3-b-D-glucoside	Generator
trans-Resveratrol 3-β-D-glucoside	Generator
trans-Resveratrol 3-b-glucoside	Generator
trans-Resveratrol 3-β-glucoside	Generator
trans-Resveratrol 3-O-b-D-glucoside	Generator
trans-Resveratrol 3-O-β-D-glucoside	Generator
3,4'-5-Trihydroxystilbene-3-beta-D-glucopyranoside	HMDB
3,5,4'-Trihydroxystilbene 3-glucoside	HMDB
Resveratrol 3-beta-D-glucoside	HMDB
Resveratrol 3-beta-mono-D-glucoside	HMDB
Resveratrol 3-glucoside	HMDB
Resveratrol 3-O-glucoside	HMDB
Resveratrol 5-O-glucoside	HMDB
trans-Resveratrol 3-glucoside	HMDB
trans-Resveratrol 3-O-glucoside	HMDB
3,4,5-TSG	HMDB
Polydatin, (e)-isomer	HMDB
Resveratrol 3-O-beta-D-glucoside	HMDB
3-Hydroxy-5-(2-(4-hydroxyphenyl)ethenyl)phenyl-beta-D-glucoside	HMDB
5,4'-Dihydroxystilbene-3-O-beta-D-GLCP	HMDB
3-Hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl beta-D-glucopyranoside	HMDB
3-Hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl β-D-glucopyranoside	HMDB
(-)-trans-Resveratrol 13-O-beta-D-glucopyranoside	HMDB
(-)-trans-Resveratrol 13-O-β-D-glucopyranoside	HMDB
(e)-Piceid	HMDB
(e)-Polydatin	HMDB
(e)-Resveratrol 3-O-beta-D-glucopyranoside	HMDB
(e)-Resveratrol 3-O-β-D-glucopyranoside	HMDB
3-Hydroxy-5-(p-hydroxystyryl)phenyl beta-D-glucoside	HMDB
3-Hydroxy-5-(p-hydroxystyryl)phenyl β-D-glucoside	HMDB
3-O-Glucosyl-resveratrol	HMDB
Pieceid	HMDB
Polydotin peceid	HMDB
Resveratrol 3-O-β-D-glucoside	HMDB
Resveratrol 3-O-beta-glucopyranoside	HMDB
Resveratrol 3-O-β-glucopyranoside	HMDB
Resveratrol beta-D-glucoside	HMDB
Resveratrol β-D-glucoside	HMDB
Resveratrol beta-glucoside	HMDB
Resveratrol β-glucoside	HMDB
Resveratrol glucoside	HMDB
trans-Polydatin	HMDB
trans-3,5,4'-Trihydroxystilbene 3-O-beta-glucopyranoside	HMDB
trans-3,5,4'-Trihydroxystilbene 3-O-β-glucopyranoside	HMDB
trans-3,5,4’-trihydroxystilbene 3-O-β-glucopyranoside	HMDB
trans-3,5,4'-Trihydroxystilbene 3-O-beta-glucoside	HMDB
trans-3,5,4'-Trihydroxystilbene 3-O-β-glucoside	HMDB
trans-3,5,4’-trihydroxystilbene 3-O-β-glucoside	HMDB
trans-3,5,4'-Trihydroxystilbene 3-O-glucoside	HMDB
trans-3,5,4’-trihydroxystilbene 3-O-glucoside	HMDB
trans-3,5,4'-Trihydroxystilbene 3-glucoside	HMDB
trans-3,5,4’-trihydroxystilbene 3-glucoside	HMDB
3,5,4'-Trihydroxystilbene 3-O-beta-glucopyranoside	HMDB
3,5,4'-Trihydroxystilbene 3-O-β-glucopyranoside	HMDB
3,5,4’-trihydroxystilbene 3-O-β-glucopyranoside	HMDB
3,5,4'-Trihydroxystilbene 3-O-beta-glucoside	HMDB
3,5,4'-Trihydroxystilbene 3-O-β-glucoside	HMDB
3,5,4’-trihydroxystilbene 3-O-β-glucoside	HMDB
3,5,4'-Trihydroxystilbene 3-O-glucoside	HMDB
3,5,4’-trihydroxystilbene 3-O-glucoside	HMDB
3,5,4’-trihydroxystilbene 3-glucoside	HMDB
Resveratrol-3-O-glucoside	MeSH
trans-Piceid	PhytoBank

Chemical Formula

C₂₀H₂₂O₈

Average Mass

390.3880 Da

Monoisotopic Mass

390.13147 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

piceid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

InChI Key

HSTZMXCBWJGKHG-CUYWLFDKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, 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
Abies nephrolepis	LOTUS Database	35616633
Ampelopsis brevipedunculata var hancei	KNApSAcK Database	22123792
Ampelopsis glandulosa	LOTUS Database	35616633
Angophora cordifolia	KNApSAcK Database	22123792
Arachis hypogaea	LOTUS Database	35616633
Astragalus complanatus	LOTUS Database	35616633
Corymbia haematoxylon	KNApSAcK Database	22123792
Corymbia papuana	KNApSAcK Database	22123792
Corymbia tessellaris	KNApSAcK Database	22123792
Cotylelobium lanceolatum	LOTUS Database	35616633
Cyclocarya paliurus	LOTUS Database	35616633
Cynomorium songaricum	LOTUS Database	35616633
Erythrophleum lasianthum	LOTUS Database	35616633
Eskemukerjea megacarpum HARA	KNApSAcK Database	22123792
Eucalyptus abergiana	KNApSAcK Database	22123792
Eucalyptus astringens	KNApSAcK Database	22123792
Eucalyptus caesia	KNApSAcK Database	22123792
Eucalyptus calophylla	KNApSAcK Database	22123792
Eucalyptus campospe	KNApSAcK Database	22123792
Eucalyptus citriodora	KNApSAcK Database	22123792
Eucalyptus decorticans	KNApSAcK Database	22123792
Eucalyptus dichromophloia	KNApSAcK Database	22123792
Eucalyptus eremophila	KNApSAcK Database	22123792
Eucalyptus erythrophloia	KNApSAcK Database	22123792
Eucalyptus ficifolia	KNApSAcK Database	22123792
Eucalyptus gardneri	KNApSAcK Database	22123792
Eucalyptus griffithsii	KNApSAcK Database	22123792
Eucalyptus grossa	KNApSAcK Database	22123792
Eucalyptus gummifera	KNApSAcK Database	22123792
Eucalyptus intermedia	KNApSAcK Database	22123792
Eucalyptus maculata	KNApSAcK Database	22123792
Eucalyptus melonophlo	KNApSAcK Database	22123792
Eucalyptus nowraensis	KNApSAcK Database	22123792
Eucalyptus occidentalis	KNApSAcK Database	22123792
Eucalyptus polycarpa	KNApSAcK Database	22123792
Eucalyptus pruinosa	KNApSAcK Database	22123792
Eucalyptus rubida	LOTUS Database	35616633
Eucalyptus sargentii	KNApSAcK Database	22123792
Eucalyptus sideroxylon	KNApSAcK Database	22123792
Eucalyptus spathulata	KNApSAcK Database	22123792
Eucalyptus stricklandii	KNApSAcK Database	22123792
Eucalyptus terminalis	KNApSAcK Database	22123792
Eucalyptus trachyphloia	KNApSAcK Database	22123792
Eucalyptus wandoo	KNApSAcK Database	22123792
Eucalyptus woodwardii	KNApSAcK Database	22123792
Fagopyrum megacarpum	LOTUS Database	35616633
Fallopia multiflora	LOTUS Database	35616633
Foeniculum vulgare	LOTUS Database	35616633
Guibourtia tessmannii	LOTUS Database	35616633
Hopea hainanensis	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Juniperus polycarpos	LOTUS Database	35616633
Lens culinaris	LOTUS Database	35616633
Loiseleuria procumbens	LOTUS Database	35616633
Loiseleuria procumbens (L.) Desv.	KNApSAcK Database	22123792
Lysidice brevicalyx	LOTUS Database	35616633
Lysidice brevicalyx Wei	KNApSAcK Database	22123792
Lysidice rhodostegia	KNApSAcK Database	22123792
Parthenocissus quinquefolia	LOTUS Database	35616633
Parthenocissus tricuspidata	LOTUS Database	35616633
Picea abies	LOTUS Database	35616633
Picea glehnii	KNApSAcK Database	22123792
Picea jezoensis	KNApSAcK Database	22123792
Picea koraiensis	KNApSAcK Database	22123792
Picea obovata	KNApSAcK Database	22123792
Picea sitchensis	KNApSAcK Database	22123792
Pinus koraiensis	LOTUS Database	35616633
Pleuropterus ciliinervis	-	KNApSAcK
Polygonum cuspidatum	KNApSAcK Database	22123792
Polygonum multiflorum	KNApSAcK Database	22123792
Polygonum sachalinensis	Plant	KNApSAcK
Prunus dulcis	LOTUS Database	35616633
Rheum palaestinum	Linigton's dataset	11140601
Rheum palmatum	KNApSAcK Database	22123792
Rheum tanguticum	KNApSAcK Database	22123792
Rumex bucephalophorus	LOTUS Database	35616633
Schoenocaulon officinale	KNApSAcK Database	22123792
Shorea roxburghii	LOTUS Database	35616633
Smilax glabra	LOTUS Database	35616633
Sorghum bicolor	KNApSAcK Database	22123792
Spiraea formosana	LOTUS Database	35616633
Upuna borneensis	KNApSAcK Database	22123792
Vateria indica	LOTUS Database	35616633
Vatica diospyroides	LOTUS Database	35616633
Vatica rassak	KNApSAcK Database	22123792
Veratrum dahuricum	LOTUS Database	35616633
Veratrum grandiflorum	KNApSAcK Database	22123792
Veratrum taliense	LOTUS Database	35616633
Vitis rupestris	KNApSAcK Database	22123792
Vitis vinifera	KNApSAcK Database	22123792
Vitis vinifera L.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:8198 )
monosaccharide derivative (CHEBI:8198 )
polyphenol (CHEBI:8198 )
stilbenoid (CHEBI:8198 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (C10275 )
Stilbenes (C10275 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (LMPK13090012 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	707.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1616 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.412 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	0.65	ALOGPS
logP	1.13	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.6 m³·mol⁻¹	ChemAxon
Polarizability	40.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030564

DrugBank ID

DB11263

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281718

PDB ID

Not Available

ChEBI ID

8198

Good Scents ID

rw1589071

References

General References

Ravagnan G, De Filippis A, Carteni M, De Maria S, Cozza V, Petrazzuolo M, Tufano MA, Donnarumma G: Polydatin, a natural precursor of resveratrol, induces beta-defensin production and reduces inflammatory response. Inflammation. 2013 Feb;36(1):26-34. doi: 10.1007/s10753-012-9516-8. [PubMed:22956122 ]
Chen L, Lan Z, Lin Q, Mi X, He Y, Wei L, Lin Y, Zhang Y, Deng X: Polydatin ameliorates renal injury by attenuating oxidative stress-related inflammatory responses in fructose-induced urate nephropathic mice. Food Chem Toxicol. 2013 Feb;52:28-35. doi: 10.1016/j.fct.2012.10.037. Epub 2012 Nov 5. [PubMed:23137955 ]
Wang X, Song R, Chen Y, Zhao M, Zhao KS: Polydatin--a new mitochondria protector for acute severe hemorrhagic shock treatment. Expert Opin Investig Drugs. 2013 Feb;22(2):169-79. doi: 10.1517/13543784.2013.748033. Epub 2012 Dec 14. [PubMed:23241098 ]
Su D, Cheng Y, Liu M, Liu D, Cui H, Zhang B, Zhou S, Yang T, Mei Q: Comparision of piceid and resveratrol in antioxidation and antiproliferation activities in vitro. PLoS One. 2013;8(1):e54505. doi: 10.1371/journal.pone.0054505. Epub 2013 Jan 16. [PubMed:23342161 ]

Showing NP-Card for Polydatin (NP0043955)

MOL for NP0043955 (Polydatin)

3D MOL for NP0043955 (Polydatin)

3D SDF for NP0043955 (Polydatin)

3D-SDF for NP0043955 (Polydatin)

PDB for NP0043955 (Polydatin)

3D PDB for NP0043955 (Polydatin)

SMILES for NP0043955 (Polydatin)

INCHI for NP0043955 (Polydatin)

Structure for NP0043955 (Polydatin)

3D Structure for NP0043955 (Polydatin)