NP-MRD: Showing NP-Card for (2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one (NP0146800)

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Record Information

Version

2.0

Created at

2022-09-02 02:16:15 UTC

Updated at

2022-09-02 02:16:15 UTC

NP-MRD ID

NP0146800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

Description

Isoliquiritigenin 4'-o-glucoside 4-o-apiofuranosyl-(1'''->2''')-glucoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, isoliquiritigenin 4'-O-glucoside 4-O-apiofuranosyl-(1'''->2''')-glucoside is considered to be a flavonoid. (2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one is found in Glycyrrhiza aspera. Based on a literature review very few articles have been published on Isoliquiritigenin 4'-o-glucoside 4-o-apiofuranosyl-(1'''->2''')-glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204162D          

 50 54  0  0  1  0            999 V2000
   15.8287   -4.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0083   -4.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5233   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7028   -3.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2179   -2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3974   -3.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9125   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2481   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7632   -0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9427   -1.0679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6071   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866   -1.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4511   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306   -2.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017   -1.2404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4812   -1.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373   -0.4867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1523    0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578   -0.4005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7933    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4834    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2284    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3439    2.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2549    2.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3479    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5535   -2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727   -4.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1576   -5.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8221   -6.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0016   -6.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6660   -7.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8455   -7.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5100   -8.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6895   -8.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3539   -8.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   -9.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2046   -7.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3841   -7.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5401   -6.7524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0552   -6.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3606   -6.6661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6962   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5167   -5.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8522   -5.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3673   -4.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  1  0  0  0
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 17 18  1  6  0  0  0
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 10 19  1  0  0  0  0
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 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
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  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
  5 31  1  0  0  0  0
  2 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
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 37 36  1  6  0  0  0
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 35 48  1  0  0  0  0
 48 49  2  0  0  0  0
 32 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
    3.3562    0.5640    3.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7410    1.7637    1.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3585   -0.0285    1.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1619   -0.1990    2.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689   -0.6713   -0.0106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2171   -0.7508   -0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6211   -1.5836   -2.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7422   -0.7323   -2.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4998   -2.2566   -2.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 58  1  0
 14 59  1  0
 15 60  1  1
 16 61  1  0
 17 62  1  1
 18 63  1  0
 19 64  1  1
 21 65  1  6
 23 66  1  0
 23 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  1
 29 73  1  0
 30 74  1  0
 31 75  1  0
 50 90  1  0
 48 89  1  0
 46 87  1  1
 47 88  1  0
 44 85  1  6
 45 86  1  0
 42 83  1  1
 43 84  1  0
M  END


  Mrv1652309022204162D          

 50 54  0  0  1  0            999 V2000
   15.8287   -4.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0083   -4.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5233   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7028   -3.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2179   -2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3974   -3.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9125   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2481   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7632   -0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9427   -1.0679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6071   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866   -1.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4511   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306   -2.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017   -1.2404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4812   -1.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373   -0.4867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1523    0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578   -0.4005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7933    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4834    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2284    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3439    2.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2549    2.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3479    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5535   -2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727   -4.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1576   -5.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8221   -6.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0016   -6.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6660   -7.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8455   -7.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5100   -8.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6895   -8.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3539   -8.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   -9.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2046   -7.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3841   -7.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5401   -6.7524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0552   -6.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3606   -6.6661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6962   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5167   -5.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8522   -5.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3673   -4.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  1  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
  5 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  1  0  0  0
 35 48  1  0  0  0  0
 48 49  2  0  0  0  0
 32 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146800

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O18/c33-10-20-22(38)24(40)26(42)29(48-20)47-16-6-7-17(19(37)9-16)18(36)8-3-14-1-4-15(5-2-14)46-30-27(25(41)23(39)21(11-34)49-30)50-31-28(43)32(44,12-35)13-45-31/h1-9,20-31,33-35,37-44H,10-13H2/b8-3+/t20-,21-,22-,23-,24+,25+,26-,27-,28+,29-,30-,31+,32-/m1/s1

> <INCHI_KEY>
FYJCXNYYSACEJK-MRYIOYKESA-N

> <FORMULA>
C32H40O18

> <MOLECULAR_WEIGHT>
712.654

> <EXACT_MASS>
712.221464448

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.51279305499482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-2.1830059026666664

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.662156951205805

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.052588580167467

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345694367

> <JCHEM_POLAR_SURFACE_AREA>
294.97999999999996

> <JCHEM_REFRACTIVITY>
163.77870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      29.547  -7.740   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      28.015  -7.901   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.110  -6.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.579  -6.816   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.673  -5.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.142  -5.731   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.237  -4.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.863  -3.078   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      21.958  -1.832   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      20.426  -1.993   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      19.800  -3.400   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.268  -3.561   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.642  -4.968   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.110  -5.129   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.363  -2.315   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.832  -2.476   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.990  -0.909   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.084   0.337   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.521  -0.748   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.148   0.659   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.242   1.905   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.702   1.905   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.226   3.370   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.472   4.275   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.442   5.419   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.503   5.419   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.009   5.099   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      19.718   3.370   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.183   3.846   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      24.395  -2.917   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.300  -4.163   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.389  -9.308   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.294 -10.554   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.668 -11.961   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.136 -12.122   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      25.510 -13.528   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      23.978 -13.689   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      23.352 -15.096   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      21.820 -15.257   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.194 -16.664   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      22.099 -17.910   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      20.915 -14.011   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      19.384 -14.172   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      21.542 -12.604   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      20.636 -11.359   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      23.073 -12.443   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      23.700 -11.037   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      25.231 -10.876   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.857  -9.469   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      24.952  -8.223   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   28                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   24   21   29                                                  
CONECT   29   28                                                            
CONECT   30    8   31                                                       
CONECT   31   30    5                                                       
CONECT   32    2   33   49                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
CONECT   48   35   49                                                       
CONECT   49   48   32   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀O₁₈

Average Mass

712.6540 Da

Monoisotopic Mass

712.22146 Da

IUPAC Name

(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(C(=O)\C=C\C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)C=C3)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C32H40O18/c33-10-20-22(38)24(40)26(42)29(48-20)47-16-6-7-17(19(37)9-16)18(36)8-3-14-1-4-15(5-2-14)46-30-27(25(41)23(39)21(11-34)49-30)50-31-28(43)32(44,12-35)13-45-31/h1-9,20-31,33-35,37-44H,10-13H2/b8-3+/t20-,21-,22-,23-,24+,25+,26-,27-,28+,29-,30-,31+,32-/m1/s1

InChI Key

FYJCXNYYSACEJK-MRYIOYKESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glycyrrhiza aspera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
Cinnamic acid or derivatives
Alkyl glycoside
Disaccharide
O-glycosyl compound
Glycosyl compound
Aryl ketone
Benzoyl
Styrene
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Oxane
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Tertiary alcohol
Oxolane
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Aldehyde
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.76	ALOGPS
logP	-2.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.05	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	294.98 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	163.78 m³·mol⁻¹	ChemAxon
Polarizability	70.51 Å³	ChemAxon
Number of Rings	5	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

C00014495

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

102317735

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one (NP0146800)

MOL for NP0146800 ((2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

3D MOL for NP0146800 ((2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

3D SDF for NP0146800 ((2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

3D-SDF for NP0146800 ((2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

PDB for NP0146800 ((2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

3D PDB for NP0146800 ((2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

SMILES for NP0146800 ((2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

INCHI for NP0146800 ((2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

Structure for NP0146800 ((2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

3D Structure for NP0146800 ((2e)-3-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)