NP-MRD: Showing NP-Card for Ponticin (NP0043957)

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Record Information

Version

1.0

Created at

2021-06-22 17:42:45 UTC

Updated at

2021-06-22 17:42:45 UTC

NP-MRD ID

NP0043957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ponticin

Description

2-{3-Hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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. Ponticin is found in Eucalyptus sideroxylon, Guibourtia coleosperma , Polygonum multiflorum , Rheum altaicum, Rheum emodi , Rheum collineanum, Rheum cordatum, Rheum officinale , Rheum palaestinum, Rheum palmatum , Rheum rhaponticum , Rheum undulatum and Trigonella foenum-graecum . It was first documented in 2000 (PMID: 11140601). Based on a literature review very few articles have been published on 2-{3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

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


  Mrv1652306222119422D          

 30 32  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   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
   -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   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  3  8  1  0  0  0  0
  6  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 19 28  1  0  0  0  0
 13 29  1  0  0  0  0
  4 30  1  0  0  0  0
M  END

NP0043957
     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    9.1700    1.8998    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8629    0.5623    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5354    0.1960    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    1.0932    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.6773    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -0.6239   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.1137   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -0.3421   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.7968   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -2.1128   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -2.5022   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -3.8371   -0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -1.6201   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -0.3042   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    0.5970   -0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    0.4090   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.7898    1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    0.5805    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008   -0.8565    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3952   -0.9469    1.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273    1.0314   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5177    1.6819    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147    2.0871   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    2.9493    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    1.3365   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319    0.5608   -2.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.0765   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -1.5196   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -1.1134   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812   -2.0099   -0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9823    2.5919   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    2.2321    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.9984    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    2.1133    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    1.4086    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -2.1646   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    0.7199    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -2.8770   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -4.4730   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -2.0100   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -0.6417   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437    1.1892    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628   -1.1819    2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -1.5308    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7681   -1.1050    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    0.1834   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5767    2.5873   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160    2.6044   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8460    3.0413    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    2.0772   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    0.8429   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.1115    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588   -2.5643   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -2.9826   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  2  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 29  3  1  0
 27  9  1  0
 25 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
M  END


  Mrv1652306222119422D          

 30 32  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   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
   -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   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  3  8  1  0  0  0  0
  6  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 19 28  1  0  0  0  0
 13 29  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(\C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+

> <INCHI_KEY>
GKAJCVFOJGXVIA-NSCUHMNNSA-N

> <FORMULA>
C21H24O9

> <MOLECULAR_WEIGHT>
420.414

> <EXACT_MASS>
420.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.60073301997987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.9766515273333334

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.457822023280965

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.711220561940094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
106.06309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043957
     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    9.1700    1.8998    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8629    0.5623    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5354    0.1960    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    1.0932    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.6773    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -0.6239   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.1137   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -0.3421   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.7968   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -2.1128   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -2.5022   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -3.8371   -0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -1.6201   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -0.3042   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    0.5970   -0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    0.4090   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.7898    1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    0.5805    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008   -0.8565    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3952   -0.9469    1.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273    1.0314   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5177    1.6819    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147    2.0871   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    2.9493    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    1.3365   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319    0.5608   -2.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.0765   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -1.5196   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -1.1134   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812   -2.0099   -0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9823    2.5919   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    2.2321    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.9984    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    2.1133    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    1.4086    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -2.1646   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    0.7199    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -2.8770   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -4.4730   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -2.0100   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -0.6417   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437    1.1892    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628   -1.1819    2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -1.5308    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7681   -1.1050    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    0.1834   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5767    2.5873   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160    2.6044   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8460    3.0413    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    2.0772   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    0.8429   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.1115    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588   -2.5643   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -2.9826   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  2  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 29  3  1  0
 27  9  1  0
 25 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  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      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.336 -25.410   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668 -25.410   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21                                                            
CONECT   27   20                                                            
CONECT   28   19                                                            
CONECT   29   13                                                            
CONECT   30    4                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    NP0043957
HETATM    1  C1  UNL     1       9.170   1.900   0.744  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.863   0.562   0.432  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.535   0.196   0.289  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.499   1.093   0.441  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.173   0.677   0.287  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.865  -0.624  -0.017  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.480  -1.114  -0.190  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.437  -0.342  -0.066  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.061  -0.797  -0.231  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.810  -2.113  -0.535  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.517  -2.502  -0.683  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.824  -3.837  -0.995  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.560  -1.620  -0.534  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.312  -0.304  -0.230  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.339   0.597  -0.076  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.709   0.409  -0.181  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.271   0.790   1.041  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.645   0.580   1.069  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.001  -0.857   1.348  1.00  0.00           C  
HETATM   20  O5  UNL     1      -7.395  -0.947   1.353  1.00  0.00           O  
HETATM   21  C16 UNL     1      -6.327   1.031  -0.189  1.00  0.00           C  
HETATM   22  O6  UNL     1      -7.518   1.682   0.126  1.00  0.00           O  
HETATM   23  C17 UNL     1      -5.415   2.087  -0.827  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.040   2.949   0.211  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.183   1.337  -1.300  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.532   0.561  -2.394  1.00  0.00           O  
HETATM   27  C19 UNL     1       0.004   0.076  -0.084  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.906  -1.520  -0.168  1.00  0.00           C  
HETATM   29  C21 UNL     1       7.234  -1.113  -0.016  1.00  0.00           C  
HETATM   30  O9  UNL     1       8.281  -2.010  -0.168  1.00  0.00           O  
HETATM   31  H1  UNL     1       8.982   2.592  -0.121  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.518   2.232   1.563  1.00  0.00           H  
HETATM   33  H3  UNL     1      10.231   1.998   1.089  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.670   2.113   0.676  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.410   1.409   0.415  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.336  -2.165  -0.430  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.559   0.720   0.176  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.566  -2.877  -0.671  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.066  -4.473  -1.102  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.569  -2.010  -0.668  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.939  -0.642  -0.426  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.044   1.189   1.908  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.663  -1.182   2.351  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.647  -1.531   0.544  1.00  0.00           H  
HETATM   45  H15 UNL     1      -7.768  -1.105   0.450  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.491   0.183  -0.886  1.00  0.00           H  
HETATM   47  H17 UNL     1      -7.577   2.587  -0.235  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.916   2.604  -1.649  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.846   3.041   0.809  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.413   2.077  -1.584  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.093   0.843  -3.226  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.216   1.111   0.156  1.00  0.00           H  
HETATM   53  H23 UNL     1       5.759  -2.564  -0.407  1.00  0.00           H  
HETATM   54  H24 UNL     1       8.051  -2.983  -0.395  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   28
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   10   27
CONECT   10   11   38
CONECT   11   12   13   13
CONECT   12   39
CONECT   13   14   40
CONECT   14   15   27   27
CONECT   15   16
CONECT   16   17   25   41
CONECT   17   18
CONECT   18   19   21   42
CONECT   19   20   43   44
CONECT   20   45
CONECT   21   22   23   46
CONECT   22   47
CONECT   23   24   25   48
CONECT   24   49
CONECT   25   26   50
CONECT   26   51
CONECT   27   52
CONECT   28   29   29   53
CONECT   29   30
CONECT   30   54
END

NP0043957
     RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
    9.1700    1.8998    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8629    0.5623    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5354    0.1960    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    1.0932    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.6773    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -0.6239   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.1137   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -0.3421   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.7968   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -2.1128   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -2.5022   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -3.8371   -0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -1.6201   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -0.3042   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    0.5970   -0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    0.4090   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.7898    1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    0.5805    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008   -0.8565    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3952   -0.9469    1.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273    1.0314   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5177    1.6819    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147    2.0871   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    2.9493    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    1.3365   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319    0.5608   -2.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.0765   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -1.5196   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -1.1134   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812   -2.0099   -0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9823    2.5919   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    2.2321    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.9984    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    2.1133    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    1.4086    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -2.1646   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    0.7199    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -2.8770   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -4.4730   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -2.0100   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -0.6417   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437    1.1892    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628   -1.1819    2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -1.5308    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7681   -1.1050    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    0.1834   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5767    2.5873   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160    2.6044   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8460    3.0413    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    2.0772   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    0.8429   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.1115    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588   -2.5643   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -2.9826   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  2  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 29  3  1  0
 27  9  1  0
 25 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₉

Average Mass

420.4140 Da

Monoisotopic Mass

420.14203 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(\C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C=C1

InChI Identifier

InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+

InChI Key

GKAJCVFOJGXVIA-NSCUHMNNSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eucalyptus sideroxylon	Plant	KNApSAcK
Guibourtia coleosperma	Plant	KNApSAcK
Polygonum multiflorum	Plant	KNApSAcK
Rheum altaicum	Plant	KNApSAcK
Rheum australe	Plant	KNApSAcK
Rheum collineanum	Plant	KNApSAcK
Rheum cordatum	Plant	KNApSAcK
Rheum officinale	Plant	KNApSAcK
Rheum palaestinum	Linigton's dataset	11140601
Rheum palmatum	Plant	KNApSAcK
Rheum rhaponticum	Plant	KNApSAcK
Rheum undulatum	Plant	KNApSAcK
Trigonella foenum-graecum	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
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
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	0.7	ALOGPS
logP	0.98	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.06 m³·mol⁻¹	ChemAxon
Polarizability	42.6 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	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

4508226

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5351164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Aburjai TA: Anti-platelet stilbenes from aerial parts of Rheum palaestinum. Phytochemistry. 2000 Nov;55(5):407-10. doi: 10.1016/s0031-9422(00)00341-1. [PubMed:11140601 ]

Showing NP-Card for Ponticin (NP0043957)

MOL for NP0043957 (Ponticin)

3D MOL for NP0043957 (Ponticin)

3D SDF for NP0043957 (Ponticin)

3D-SDF for NP0043957 (Ponticin)

PDB for NP0043957 (Ponticin)

3D PDB for NP0043957 (Ponticin)

SMILES for NP0043957 (Ponticin)

INCHI for NP0043957 (Ponticin)

Structure for NP0043957 (Ponticin)

3D Structure for NP0043957 (Ponticin)