NP-MRD: Showing NP-Card for (2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0229531)

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Record Information

Version

2.0

Created at

2022-09-06 09:38:22 UTC

Updated at

2022-09-06 09:38:23 UTC

NP-MRD ID

NP0229531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

(2R,3R,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. (2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Cistanche tubulosa. Based on a literature review very few articles have been published on (2R,3R,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211382D          

 57 61  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   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 O   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
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    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
    2.8579   -9.9000    0.0000 O   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 O   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   -3.7125    0.0000 C   0  0  2  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
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  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
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  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
    0.0000   -4.1250    0.0000 C   0  0  1  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
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  6  0  0  0
  8 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  6  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 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
 38 46  1  0  0  0  0
 46 47  1  6  0  0  0
 36 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  1  0  0  0
  3 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 50 57  1  0  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
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   -2.2616    4.0537    4.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6248    3.4132    1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5989    1.4509    1.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894    0.4126    0.7795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6983   -0.7010    1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -1.7687    1.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -2.4020    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -3.6156   -0.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3433   -3.3078   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -4.4239   -0.7164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4004   -5.3193   -1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0643   -0.7424   -4.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    1.2908   -5.1427 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2919    1.2274   -5.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    2.7074   -4.6046 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7404    3.5463   -5.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    2.7086   -3.8336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4459    2.5704   -4.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    2.8328   -0.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7279    5.1733    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    4.0388    2.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4150   -0.3613    2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -1.0706    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -2.6300    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -1.6745   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -4.0664   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -4.2161   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3829   -2.9413   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -4.3520   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -3.7633    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2476   -0.3978    2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    1.0255   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062211382D          

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M  END
> <DATABASE_ID>
NP0229531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](CO[C@@H]1O[C@H](COC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O21/c1-14-25(42)27(44)30(47)36(53-14)57-33-31(48)35(52-13-21(50-2)16-5-7-18(38)20(40)10-16)55-23(12-51-11-22-26(43)28(45)29(46)34(49)54-22)32(33)56-24(41)8-4-15-3-6-17(37)19(39)9-15/h3-10,14,21-23,25-40,42-49H,11-13H2,1-2H3/b8-4+/t14-,21+,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1

> <INCHI_KEY>
WWYHYWAWKIOBGM-QSIPELJLSA-N

> <FORMULA>
C36H48O21

> <MOLECULAR_WEIGHT>
816.759

> <EXACT_MASS>
816.268808566

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.8649118550025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-1.227279928666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.503764035793608

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.905972057799522

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9442143091403716

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
186.7751

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   21                                                  
CONECT   21   20                                                            
CONECT   22    8   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   22   37   48                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   38   47                                                  
CONECT   47   46                                                            
CONECT   48   36    6   49                                                  
CONECT   49   48                                                            
CONECT   50    3   51   57                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   50                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R,5R,6R)-6-[(2S)-2-(3,4-Dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₄₈O₂₁

Average Mass

816.7590 Da

Monoisotopic Mass

816.26881 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H](CO[C@@H]1O[C@H](COC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C36H48O21/c1-14-25(42)27(44)30(47)36(53-14)57-33-31(48)35(52-13-21(50-2)16-5-7-18(38)20(40)10-16)55-23(12-51-11-22-26(43)28(45)29(46)34(49)54-22)32(33)56-24(41)8-4-15-3-6-17(37)19(39)9-15/h3-10,14,21-23,25-40,42-49H,11-13H2,1-2H3/b8-4+/t14-,21+,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1

InChI Key

WWYHYWAWKIOBGM-QSIPELJLSA-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
Cistanche tubulosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzylether
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Acetal
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	-1.2	ChemAxon
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.67 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	186.78 m³·mol⁻¹	ChemAxon
Polarizability	79.86 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163188606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0229531)

MOL for NP0229531 ((2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0229531 ((2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0229531 ((2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0229531 ((2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0229531 ((2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0229531 ((2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0229531 ((2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0229531 ((2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0229531 ((2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0229531 ((2r,3r,4r,5r,6r)-6-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-({[(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}methyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)