NP-MRD: Showing NP-Card for (2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid (NP0196051)

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Record Information

Version

2.0

Created at

2022-09-04 14:02:49 UTC

Updated at

2022-09-04 14:02:49 UTC

NP-MRD ID

NP0196051

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid

Description

Teuvisside B belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. (2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid is found in Teucrium viscidum. Based on a literature review very few articles have been published on Teuvisside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216022D          

 57 61  0  0  1  0            999 V2000
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  1  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   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  6  0  0  0
 28 41  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  1  0  0  0
 17 54  1  0  0  0  0
 54 55  2  0  0  0  0
 14 55  1  0  0  0  0
  6 56  1  0  0  0  0
 56 57  2  0  0  0  0
  3 57  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   13.6961   -1.3185   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2705   -1.5395   -0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0454   -0.9965    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2437   -0.2582   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    0.2673   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5790    0.0705    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    0.5809    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4418    1.2797    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930    1.7981    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092    1.6627    2.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    2.4590    0.7749 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    2.7225   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    1.6067   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    1.2416   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    0.3225   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -0.0196   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.5413   -1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    0.2599   -1.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -0.6293   -1.0013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7645   -1.8527   -1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -2.7663   -1.6237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1064   -4.1174   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -2.4373   -0.6212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7719   -3.4404   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472   -4.2914    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925   -5.3479    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551   -4.1537    1.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3878    0.7212   -1.3704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6780    0.7084    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1865    1.8660    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2685   -0.2496   -2.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2653    0.0476   -3.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6386   -1.6042   -1.9549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7140   -1.9540   -0.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2099   -1.5202   -2.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2109   -1.4932   -3.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -0.0816   -0.7380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4620    0.4143    0.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    1.8002    0.5866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6150    2.2195    1.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    2.2057    2.8596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6509    0.8069    3.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    0.8196    4.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155    2.4683    3.1491 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9561    3.2202    1.9530 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3400    2.9454   -0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6139   -1.2041    1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7121   -0.2470   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6902   -1.7882   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9244   -1.7839   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5714   -0.0901   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0975    0.3730    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    1.4616    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398    2.2651    3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639    3.0635   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802    3.6096   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.6872   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    1.9584   -2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.1320    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -0.7454   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -0.6905   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -2.8942   -2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -4.3405   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -4.1346   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -4.8704   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2023    1.0350   -3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1626   -2.3596   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1674   -2.8362   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3303    0.7958   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    2.2183   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0196051

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C\C(O)=NCCC2=CC=C(O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H51NO18/c1-18-33(52-19(2)42)34(56-36-31(48)29(46)27(44)24(16-40)54-36)35(57-37-32(49)30(47)28(45)25(17-41)55-37)38(51-18)53-23-11-6-21(7-12-23)14-15-39-26(43)13-8-20-4-9-22(50-3)10-5-20/h4-13,18,24-25,27-38,40-41,44-49H,14-17H2,1-3H3,(H,39,43)/b13-8+/t18-,24+,25+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,38-/m0/s1

> <INCHI_KEY>
GFQSYSIECYVTSY-OACIPGCZSA-N

> <FORMULA>
C38H51NO18

> <MOLECULAR_WEIGHT>
809.815

> <EXACT_MASS>
809.310613806

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
83.6071772478918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[2-(4-{[(2S,3R,4R,5S,6S)-5-(acetyloxy)-6-methyl-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid

> <JCHEM_LOGP>
-0.8788810025683835

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.911064944515754

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.36729126228563

> <JCHEM_PKA_STRONGEST_BASIC>
4.4343288547137405

> <JCHEM_POLAR_SURFACE_AREA>
285.34

> <JCHEM_REFRACTIVITY>
192.69100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-(4-{[(2S,3R,4R,5S,6S)-5-(acetyloxy)-6-methyl-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0     -16.004   1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -21.339  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -24.006 -12.320   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   56                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   55                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   54                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   41                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
CONECT   41   28   19   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
CONECT   54   17   55                                                       
CONECT   55   54   14                                                       
CONECT   56    6   57                                                       
CONECT   57   56    3                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₁NO₁₈

Average Mass

809.8150 Da

Monoisotopic Mass

809.31061 Da

IUPAC Name

(2E)-N-[2-(4-{[(2S,3R,4R,5S,6S)-5-(acetyloxy)-6-methyl-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid

Traditional Name

(2E)-N-[2-(4-{[(2S,3R,4R,5S,6S)-5-(acetyloxy)-6-methyl-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C\C(O)=NCCC2=CC=C(O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C=C1

InChI Identifier

InChI=1S/C38H51NO18/c1-18-33(52-19(2)42)34(56-36-31(48)29(46)27(44)24(16-40)54-36)35(57-37-32(49)30(47)28(45)25(17-41)55-37)38(51-18)53-23-11-6-21(7-12-23)14-15-39-26(43)13-8-20-4-9-22(50-3)10-5-20/h4-13,18,24-25,27-38,40-41,44-49H,14-17H2,1-3H3,(H,39,43)/b13-8+/t18-,24+,25+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,38-/m0/s1

InChI Key

GFQSYSIECYVTSY-OACIPGCZSA-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
Teucrium viscidum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Cinnamic acid or derivatives
Cinnamic acid amide
O-glycosyl compound
Disaccharide
Methoxybenzene
Styrene
Phenol ether
Anisole
Phenoxy compound
Alkyl aryl ether
Monocyclic benzene moiety
Oxane
Benzenoid
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Primary alcohol
Organic oxide
Carbonyl group
Organonitrogen 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	-0.88	ChemAxon
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	4.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	285.34 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	192.69 m³·mol⁻¹	ChemAxon
Polarizability	83.61 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

31130408

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76324845

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid (NP0196051)

MOL for NP0196051 ((2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D MOL for NP0196051 ((2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D SDF for NP0196051 ((2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D-SDF for NP0196051 ((2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

PDB for NP0196051 ((2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D PDB for NP0196051 ((2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

SMILES for NP0196051 ((2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

INCHI for NP0196051 ((2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

Structure for NP0196051 ((2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D Structure for NP0196051 ((2e)-n-[2-(4-{[(2s,3r,4r,5s,6s)-5-(acetyloxy)-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)