NP-MRD: Showing NP-Card for {6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoate (NP0147599)

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Record Information

Version

1.0

Created at

2022-09-02 03:14:09 UTC

Updated at

2022-09-02 03:14:09 UTC

NP-MRD ID

NP0147599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231517342D          

 62 66  0  0  0  0            999 V2000
    8.2663    6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027    6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914    5.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    5.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    5.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    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
    5.7158   -0.0000    0.0000 C   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
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    7.1447   -1.6500    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  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
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    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  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
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  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
    3.5724   -3.7125    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
  7 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 30 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 44 45  1  0  0  0  0
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 47 45  1  4  0  0  0
 47 48  2  0  0  0  0
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 52 53  1  0  0  0  0
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 49 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
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 40 59  1  0  0  0  0
 59 60  1  0  0  0  0
 28 61  1  0  0  0  0
 61 62  2  0  0  0  0
 25 62  1  0  0  0  0
M  END

     RDKit          3D

123127  0  0  0  0  0  0  0  0999 V2000
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   -9.4437    4.6403   -2.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4908    2.2336   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4277    1.4878   -2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0086    0.2732   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7595   -0.7604   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0437   -2.1256   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2092   -2.3958    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0124   -2.4136    1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552   -2.4831   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920   -1.2762   -0.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.5183    2.2289    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231517342D          

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M  END
> <DATABASE_ID>
NP0147599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)N1CCCNC(=O)CC(NCCC(C1)OC(C)=O)C1=CC=C(OC2OC(C)C(O)C(O)C2OC2OC(COC(=O)C=CC3=CC=CC=C3)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H61N3O15/c1-5-25(2)42(56)47-21-9-19-46-34(49)22-32(45-20-18-31(23-47)59-27(4)48)29-13-15-30(16-14-29)60-44-41(39(54)36(51)26(3)58-44)62-43-40(55)38(53)37(52)33(61-43)24-57-35(50)17-12-28-10-7-6-8-11-28/h6-8,10-17,25-26,31-33,36-41,43-45,51-55H,5,9,18-24H2,1-4H3,(H,46,49)

> <INCHI_KEY>
OTMSRGASJVACLV-UHFFFAOYSA-N

> <FORMULA>
C44H61N3O15

> <MOLECULAR_WEIGHT>
871.978

> <EXACT_MASS>
871.410268276

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
90.53232763803364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.154237489666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.720827549520344

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.098749794259447

> <JCHEM_PKA_STRONGEST_BASIC>
6.512775891128472

> <JCHEM_POLAR_SURFACE_AREA>
252.10999999999996

> <JCHEM_REFRACTIVITY>
220.0102

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      15.430  12.679   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.005  12.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.797  10.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.015   9.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.372   9.987   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.154  10.930   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      12.164   8.462   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.670   8.782   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.440   7.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.410   6.304   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19    7                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   15   26   62                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   61                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   30   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   59                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   55                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   42   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   40   60                                                  
CONECT   60   59                                                            
CONECT   61   28   62                                                       
CONECT   62   61   25                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₄H₆₁N₃O₁₅

Average Mass

871.9780 Da

Monoisotopic Mass

871.41027 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)N1CCCNC(=O)CC(NCCC(C1)OC(C)=O)C1=CC=C(OC2OC(C)C(O)C(O)C2OC2OC(COC(=O)C=CC3=CC=CC=C3)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C44H61N3O15/c1-5-25(2)42(56)47-21-9-19-46-34(49)22-32(45-20-18-31(23-47)59-27(4)48)29-13-15-30(16-14-29)60-44-41(39(54)36(51)26(3)58-44)62-43-40(55)38(53)37(52)33(61-43)24-57-35(50)17-12-28-10-7-6-8-11-28/h6-8,10-17,25-26,31-33,36-41,43-45,51-55H,5,9,18-24H2,1-4H3,(H,46,49)

InChI Key

OTMSRGASJVACLV-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
Cinnamic acid or derivatives
Cinnamic acid ester
Beta amino acid or derivatives
Disaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Styrene
Fatty acid ester
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxylic acid ester
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Acetal
Secondary aliphatic amine
Polyol
Secondary amine
Carboxylic acid derivative
Amine
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Alcohol
Organic oxide
Hydrocarbon derivative
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	2.1	ALOGPS
logP	1.15	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	6.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	252.11 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	220.01 m³·mol⁻¹	ChemAxon
Polarizability	90.53 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

75079965

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-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoate (NP0147599)

MOL for NP0147599 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoate)

3D MOL for NP0147599 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoate)

3D SDF for NP0147599 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoate)

3D-SDF for NP0147599 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoate)

PDB for NP0147599 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoate)

3D PDB for NP0147599 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoate)

SMILES for NP0147599 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoate)

INCHI for NP0147599 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoate)

Structure for NP0147599 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoate)

3D Structure for NP0147599 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoate)