NP-MRD: Showing NP-Card for {6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate (NP0208884)

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Record Information

Version

2.0

Created at

2022-09-05 06:04:32 UTC

Updated at

2022-09-05 06:04:32 UTC

NP-MRD ID

NP0208884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate

Description

{6-[(2-{4-[11-(Acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate 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. {6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate is found in Meehania urticifolia. {6-[(2-{4-[11-(Acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151517082D          

 54 58  0  0  0  0            999 V2000
   -3.6837    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    2.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    1.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5955   -0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -0.6379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9294   -2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -2.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -2.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2560   -2.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9705   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9705   -1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6850   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6850   -3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3994   -3.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1139   -3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1139   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8271   -3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -3.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -4.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 34 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 32 49  1  0  0  0  0
 49 50  1  0  0  0  0
 30 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
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   -3.3611    0.2633    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1424    0.9652    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5859    1.0775   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8180   -1.0187    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4022   -1.0888    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 55  1  0
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 40 88  1  6
 41 89  1  0
 42 90  1  6
 43 91  1  0
 21 74  1  6
 22 75  1  0
 19 72  1  1
 20 73  1  0
M  END


  Mrv1533004151517082D          

 54 58  0  0  0  0            999 V2000
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   -2.9692   -0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5403   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1113   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    2.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8456    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7205    0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    0.5652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -0.6379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -2.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -2.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2560   -2.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9705   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9705   -1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6850   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6850   -3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3994   -3.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1139   -3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1139   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3994   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271   -3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -3.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -4.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    0.2505    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 34 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 32 49  1  0  0  0  0
 49 50  1  0  0  0  0
 30 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2=CC=C(C=C2)C2CC(=O)NCCCNCC(CCN2)OC(C)=O)C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H51N3O14/c1-20-29(43)32(46)34(54-36-33(47)31(45)30(44)27(53-36)19-49-35(48)23-7-4-3-5-8-23)37(50-20)52-24-11-9-22(10-12-24)26-17-28(42)40-15-6-14-38-18-25(13-16-39-26)51-21(2)41/h3-5,7-12,20,25-27,29-34,36-39,43-47H,6,13-19H2,1-2H3,(H,40,42)

> <INCHI_KEY>
ZOZODACRUKLCRI-UHFFFAOYSA-N

> <FORMULA>
C37H51N3O14

> <MOLECULAR_WEIGHT>
761.822

> <EXACT_MASS>
761.337103334

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
78.61937817820308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(2-{4-[11-(acetyloxy)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-0.6823864449999997

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.719388981574653

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.098376873044328

> <JCHEM_PKA_STRONGEST_BASIC>
8.533142451721195

> <JCHEM_POLAR_SURFACE_AREA>
243.82999999999998

> <JCHEM_REFRACTIVITY>
186.89619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(2-{4-[11-(acetyloxy)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -6.876   2.008   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.876   0.468   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.542  -0.302   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.542  -1.842   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.209  -2.612   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.875  -1.842   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.875  -0.302   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.541   0.468   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.208  -0.302   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.208  -1.842   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.541  -2.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.126   0.468   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.050   1.462   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.533   2.888   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.277   4.197   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.069   2.774   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.445   3.747   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.870   3.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.078   1.638   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.504   1.055   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.712  -0.471   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.494  -1.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.069  -0.831   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.851  -1.774   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.426  -1.191   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       5.702  -2.940   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.127  -3.523   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.335  -5.049   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.345  -2.580   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.876  -2.612   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.876  -4.152   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.210  -4.922   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.544  -4.152   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.877  -4.922   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.211  -4.152   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -13.545  -4.922   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -14.878  -4.152   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -14.878  -2.612   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -16.212  -4.922   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.212  -6.462   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.546  -7.232   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.879  -6.462   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.879  -4.922   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.546  -4.152   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.877  -6.462   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -12.211  -7.232   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.544  -7.232   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.544  -8.772   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.210  -6.462   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.876  -7.232   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.210  -1.842   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.544  -2.612   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.210  -0.302   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.544   0.468   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   12                                                       
CONECT   26   22   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    4   31   51                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   49                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   34   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   32   50                                                  
CONECT   50   49                                                            
CONECT   51   30   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    2   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
{6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoic acid	Generator

Chemical Formula

C₃₇H₅₁N₃O₁₄

Average Mass

761.8220 Da

Monoisotopic Mass

761.33710 Da

IUPAC Name

{6-[(2-{4-[11-(acetyloxy)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate

Traditional Name

{6-[(2-{4-[11-(acetyloxy)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=CC=C(C=C2)C2CC(=O)NCCCNCC(CCN2)OC(C)=O)C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C37H51N3O14/c1-20-29(43)32(46)34(54-36-33(47)31(45)30(44)27(53-36)19-49-35(48)23-7-4-3-5-8-23)37(50-20)52-24-11-9-22(10-12-24)26-17-28(42)40-15-6-14-38-18-25(13-16-39-26)51-21(2)41/h3-5,7-12,20,25-27,29-34,36-39,43-47H,6,13-19H2,1-2H3,(H,40,42)

InChI Key

ZOZODACRUKLCRI-UHFFFAOYSA-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
Meehania urticifolia	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
Macrolactam
Beta amino acid or derivatives
Disaccharide
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Oxane
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Secondary alcohol
Polyol
Secondary amine
Secondary aliphatic amine
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Acetal
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organonitrogen compound
Organopnictogen 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	0.86	ALOGPS
logP	-0.68	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	186.9 m³·mol⁻¹	ChemAxon
Polarizability	78.62 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

75079869

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate (NP0208884)

MOL for NP0208884 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate)

3D MOL for NP0208884 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate)

3D SDF for NP0208884 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate)

3D-SDF for NP0208884 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate)

PDB for NP0208884 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate)

3D PDB for NP0208884 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate)

SMILES for NP0208884 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate)

INCHI for NP0208884 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate)

Structure for NP0208884 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate)

3D Structure for NP0208884 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate)