NP-MRD: Showing NP-Card for 11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate (NP0244944)

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Record Information

Version

2.0

Created at

2022-09-07 05:50:53 UTC

Updated at

2022-09-07 05:50:53 UTC

NP-MRD ID

NP0244944

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate

Description

11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate is found in Parasphaerasclera aurea.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207502D          

 49 53  0  0  0  0            999 V2000
    4.7663   -4.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9084   -2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 34 35  1  0  0  0  0
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M  END

     RDKit          3D

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 31 75  1  0
 31 76  1  0
 35 79  1  0
 33 78  1  0
 32 77  1  0
 12 59  1  0
 12 60  1  0
 10 58  1  6
  8 56  1  0
  8 57  1  0
  6 54  1  1
  7 55  1  0
  5 53  1  6
  1 50  1  0
  1 51  1  0
  1 52  1  0
 45 94  1  6
 48 95  1  0
 48 96  1  0
 48 97  1  0
 14 61  1  0
 15 62  1  6
M  END


  Mrv1652309072207502D          

 49 53  0  0  0  0            999 V2000
    4.7663   -4.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -4.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -4.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -3.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -4.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    2.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    2.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    3.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    3.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    4.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    5.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    5.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    6.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    7.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    7.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    7.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    6.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    2.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    3.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    2.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780   -0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -2.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663   -2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663   -3.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 30 36  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 10 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0244944

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CC=C(C)C2CC(OC(=O)\C=C\C3=CN(C)C=N3)C3(C)OC(O)(C=C3)C(COC3OCC(O)C(OC(C)=O)C3OC(C)=O)=CC12

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N2O11/c1-20(2)26-10-8-21(3)27-15-30(48-31(42)11-9-25-16-38(7)19-37-25)35(6)12-13-36(43,49-35)24(14-28(26)27)17-44-34-33(47-23(5)40)32(46-22(4)39)29(41)18-45-34/h8-9,11-14,16,19-20,26-30,32-34,41,43H,10,15,17-18H2,1-7H3/b11-9+,24-14?

> <INCHI_KEY>
WULJTNLWNQUXDF-ZWKROVTJSA-N

> <FORMULA>
C36H48N2O11

> <MOLECULAR_WEIGHT>
684.783

> <EXACT_MASS>
684.325810374

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.43313131962628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-1,5-dimethyl-8-(propan-2-yl)-15-oxatricyclo[10.2.1.0^{4,9}]pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methyl-1H-imidazol-4-yl)prop-2-enoate

> <JCHEM_LOGP>
3.5704154479999977

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.302947471594209

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.020513104072862

> <JCHEM_PKA_STRONGEST_BASIC>
5.946664844895331

> <JCHEM_POLAR_SURFACE_AREA>
164.87

> <JCHEM_REFRACTIVITY>
178.45350000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0^{4,9}]pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methylimidazol-4-yl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.897  -9.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.563  -8.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.230  -9.320   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.563  -7.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.230  -6.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.896  -7.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.896  -8.550   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.562  -6.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.562  -4.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.896  -3.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.896  -2.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.562  -1.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.562  -0.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.027   0.396   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.932   1.641   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.932   3.181   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.027   4.427   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.562   4.903   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.562   6.443   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.229   7.213   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.895   6.443   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.229   8.753   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.895   9.523   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.895  11.063   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.141  11.968   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.665  13.433   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.570  14.679   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.125  13.433   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.351  11.968   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.098   4.427   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.193   5.673   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.193   3.181   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.193   1.641   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.098   0.396   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.193  -0.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.602   2.411   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.266   3.951   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.266   5.491   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.600   3.181   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.600   1.641   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.266   0.871   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.266  -0.669   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.932  -1.439   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.600  -1.439   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.230  -4.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.563  -3.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.897  -4.700   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.231  -3.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.897  -6.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   45                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   41                                                  
CONECT   16   15   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24                                                       
CONECT   30   18   31   32   36                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   13   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   30                                                       
CONECT   37   16   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   15   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   10    5   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈N₂O₁₁

Average Mass

684.7830 Da

Monoisotopic Mass

684.32581 Da

IUPAC Name

11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-1,5-dimethyl-8-(propan-2-yl)-15-oxatricyclo[10.2.1.0^{4,9}]pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methyl-1H-imidazol-4-yl)prop-2-enoate

Traditional Name

11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0^{4,9}]pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methylimidazol-4-yl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(C)C1CC=C(C)C2CC(OC(=O)\C=C\C3=CN(C)C=N3)C3(C)OC(O)(C=C3)C(COC3OCC(O)C(OC(C)=O)C3OC(C)=O)=CC12

InChI Identifier

InChI=1S/C36H48N2O11/c1-20(2)26-10-8-21(3)27-15-30(48-31(42)11-9-25-16-38(7)19-37-25)35(6)12-13-36(43,49-35)24(14-28(26)27)17-44-34-33(47-23(5)40)32(46-22(4)39)29(41)18-45-34/h8-9,11-14,16,19-20,26-30,32-34,41,43H,10,15,17-18H2,1-7H3/b11-9+,24-14?

InChI Key

WULJTNLWNQUXDF-ZWKROVTJSA-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
Eleutherobia aurea	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.57	ChemAxon
pKa (Strongest Acidic)	11.02	ChemAxon
pKa (Strongest Basic)	5.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	164.87 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	178.45 m³·mol⁻¹	ChemAxon
Polarizability	71.43 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate (NP0244944)

MOL for NP0244944 (11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate)

3D MOL for NP0244944 (11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate)

3D SDF for NP0244944 (11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate)

3D-SDF for NP0244944 (11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate)

PDB for NP0244944 (11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate)

3D PDB for NP0244944 (11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate)

SMILES for NP0244944 (11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate)

INCHI for NP0244944 (11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate)

Structure for NP0244944 (11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate)

3D Structure for NP0244944 (11-({[3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate)