NP-MRD: Showing NP-Card for {6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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 (NP0242305)

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Record Information

Version

1.0

Created at

2022-09-07 02:35:59 UTC

Updated at

2022-09-07 02:35:59 UTC

NP-MRD ID

NP0242305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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)-9-butanoyl-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)-9-butanoyl-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)-9-butanoyl-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


  Mrv1533004151516592D          

 59 63  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
    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
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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   -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
    4.2868   -4.1250    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 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
  6 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
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 49 50  1  0  0  0  0
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 46 51  1  0  0  0  0
 41 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 39 56  1  0  0  0  0
 56 57  1  0  0  0  0
 27 58  1  0  0  0  0
 58 59  2  0  0  0  0
 24 59  1  0  0  0  0
M  END

     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
   12.4797   -0.0847    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5786    0.9168    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3498    1.1407   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727   -0.1683   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406   -1.1929    0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   -0.2787   -1.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021   -1.5732   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036   -2.3516    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800   -3.3335    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841   -3.0377   -0.8184 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -2.1830   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643   -1.6783   -1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914   -1.9420    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -0.7347    1.1831 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8290   -0.8737    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    0.2050    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    0.1300    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -1.0222    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9002   -0.2438   -1.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3338   -2.6111   -0.7855 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.3229   -0.1222    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2022   -0.0364   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7784    1.2095   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8552    1.6060   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3832    0.7392   -2.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8127   -0.5074   -2.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7286   -0.9163   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7226    2.2833    1.8228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4604    2.3471    0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388    2.7559    1.5723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0713    2.6699    0.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772    2.0583    2.3804 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.4495    5.4403   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539    3.6944    0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    0.9211   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4595    0.4132   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6122   -0.9605    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393   -0.4054   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    1.8824    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2437    0.5306    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    1.9082    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7058    1.4856   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291   -1.4499   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6521   -2.9512    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7091   -1.6532    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561   -4.3527   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -3.4015    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5610   -2.8281    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2042   -4.0353   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2160   -2.0764    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8190    0.1559    3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7052    0.9683    3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340   -0.4042    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50105  1  0
M  END


  Mrv1533004151516592D          

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M  END
> <DATABASE_ID>
NP0242305

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H57N3O15/c1-4-9-32(47)44-19-8-17-43-31(46)20-29(42-18-16-28(21-44)56-24(3)45)25-12-14-27(15-13-25)57-41-38(36(51)33(48)23(2)55-41)59-40-37(52)35(50)34(49)30(58-40)22-54-39(53)26-10-6-5-7-11-26/h5-7,10-15,23,28-30,33-38,40-42,48-52H,4,8-9,16-22H2,1-3H3,(H,43,46)

> <INCHI_KEY>
KKUATRRZGGKSHI-UHFFFAOYSA-N

> <FORMULA>
C41H57N3O15

> <MOLECULAR_WEIGHT>
831.913

> <EXACT_MASS>
831.378968147

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
85.86672172539949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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>
1.42

> <JCHEM_LOGP>
0.07266034199999978

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.720108935446671

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.098522436949548

> <JCHEM_PKA_STRONGEST_BASIC>
6.512775842753997

> <JCHEM_POLAR_SURFACE_AREA>
252.10999999999996

> <JCHEM_REFRACTIVITY>
205.68999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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      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      12.372   9.987   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.154  10.930   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      12.164   8.462   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.670   8.782   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.440   7.448   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.410   6.304   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   59  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                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18    6                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   14   25   59                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   58                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   29   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   56                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   52                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   41   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   39   57                                                  
CONECT   57   56                                                            
CONECT   58   27   59                                                       
CONECT   59   58   24                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Value	Source
{6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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

C₄₁H₅₇N₃O₁₅

Average Mass

831.9130 Da

Monoisotopic Mass

831.37897 Da

IUPAC Name

{6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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)-9-butanoyl-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

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

InChI Identifier

InChI=1S/C41H57N3O15/c1-4-9-32(47)44-19-8-17-43-31(46)20-29(42-18-16-28(21-44)56-24(3)45)25-12-14-27(15-13-25)57-41-38(36(51)33(48)23(2)55-41)59-40-37(52)35(50)34(49)30(58-40)22-54-39(53)26-10-6-5-7-11-26/h5-7,10-15,23,28-30,33-38,40-42,48-52H,4,8-9,16-22H2,1-3H3,(H,43,46)

InChI Key

KKUATRRZGGKSHI-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
O-glycosyl compound
Disaccharide
Benzoate ester
Benzoic acid or derivatives
Phenol ether
Phenoxy compound
Benzoyl
Aralkylamine
Monocyclic benzene moiety
Oxane
Benzenoid
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Acetal
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Secondary aliphatic amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Amine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.42	ALOGPS
logP	0.073	ChemAxon
logS	-3.4	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	13	ChemAxon
Refractivity	205.69 m³·mol⁻¹	ChemAxon
Polarizability	85.87 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

74941590

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)-9-butanoyl-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 (NP0242305)

MOL for NP0242305 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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 NP0242305 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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 NP0242305 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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 NP0242305 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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 NP0242305 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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 NP0242305 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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 NP0242305 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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 NP0242305 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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 NP0242305 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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 NP0242305 ({6-[(2-{4-[11-(acetyloxy)-9-butanoyl-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)