NP-MRD: Showing NP-Card for (8r)-11-({[3,5-bis(acetyloxy)-4-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 (NP0141363)

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Record Information

Version

1.0

Created at

2022-09-01 19:38:15 UTC

Updated at

2022-09-01 19:38:15 UTC

NP-MRD ID

NP0141363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8r)-11-({[3,5-bis(acetyloxy)-4-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

(8R)-11-({[3,5-bis(acetyloxy)-4-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-1,5-dimethyl-8-(propan-2-yl)-15-oxatricyclo[10.2.1.0⁴,⁹]Pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methyl-1H-imidazol-4-yl)prop-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (8r)-11-({[3,5-bis(acetyloxy)-4-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. Based on a literature review very few articles have been published on (8R)-11-({[3,5-bis(acetyloxy)-4-hydroxyoxan-2-yl]oxy}methyl)-12-hydroxy-1,5-dimethyl-8-(propan-2-yl)-15-oxatricyclo[10.2.1.0⁴,⁹]Pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methyl-1H-imidazol-4-yl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012221382D          

 49 53  0  0  1  0            999 V2000
    3.3374   -5.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 49  1  0  0  0  0
M  END

     RDKit          3D

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  4  2  1  0
  2  1  1  0
  2  3  2  0
  9 10  2  0
 10 11  1  0
 11 37  1  0
 11 12  1  0
 25 20  1  0
 28 26  1  0
  5  6  1  0
 39 84  1  0
 39 85  1  0
 39 86  1  0
 38 83  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
 37 82  1  1
 36 80  1  0
 36 81  1  0
 35 79  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 12 59  1  1
 13 60  1  0
 13 61  1  0
 14 62  1  1
 18 63  1  0
 19 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 31 75  1  0
 29 74  1  0
 28 73  1  0
  8 55  1  0
  8 56  1  0
  6 54  1  1
 42 90  1  0
 42 91  1  0
 43 92  1  1
 46 93  1  0
 46 94  1  0
 46 95  1  0
 48 96  1  1
 49 97  1  0
  5 53  1  6
  1 50  1  0
  1 51  1  0
  1 52  1  0
 10 57  1  0
 11 58  1  6
M  END


  Mrv1652309012221382D          

 49 53  0  0  1  0            999 V2000
    3.3374   -5.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -4.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -4.5805    0.0000 O   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
    2.6229   -3.7555    0.0000 C   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  2  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
    3.3374   -3.3430    0.0000 C   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
  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
  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
 12 13  1  4  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 34  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1CC=C(C)C2CC(OC(=O)\C=C\C3=CN(C)C=N3)C3(C)OC(O)(C=C3)C(COC3OCC(OC(C)=O)C(O)C3OC(C)=O)=CC12

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N2O11/c1-20(2)26-10-8-21(3)27-15-30(48-31(41)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(42)29(18-45-34)46-22(4)39/h8-9,11-14,16,19-20,26-30,32-34,42-43H,10,15,17-18H2,1-7H3/b11-9+,24-14?/t26-,27?,28?,29?,30?,32?,33?,34?,35?,36?/m1/s1

> <INCHI_KEY>
HNKWFVHGKPZRLM-NJGGOGJXSA-N

> <FORMULA>
C36H48N2O11

> <MOLECULAR_WEIGHT>
684.783

> <EXACT_MASS>
684.325810374

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.2814945409012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R)-11-({[3,5-bis(acetyloxy)-4-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

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.5704154479999977

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.939692560938092

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.01750661945473

> <JCHEM_PKA_STRONGEST_BASIC>
5.9466648194435185

> <JCHEM_POLAR_SURFACE_AREA>
164.87

> <JCHEM_REFRACTIVITY>
178.45350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R)-11-({[3,5-bis(acetyloxy)-4-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                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0       6.230 -10.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.230  -9.320   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.563  -8.550   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.896  -8.550   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.896  -7.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.562  -6.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.562  -4.700   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.896  -3.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.896  -2.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.562  -1.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.562  -0.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.027   0.396   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.932   1.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.932   3.181   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.027   4.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.562   4.903   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.562   6.443   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.229   7.213   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.895   6.443   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.229   8.753   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.895   9.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.895  11.063   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.141  11.968   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.665  13.433   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.570  14.679   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.125  13.433   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.351  11.968   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.098   4.427   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.193   5.673   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.193   3.181   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.193   1.641   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.098   0.396   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.193  -0.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.602   2.411   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.266   3.951   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.266   5.491   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.600   3.181   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.600   1.641   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.266   0.871   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.266  -0.669   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.932  -1.439   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.600  -1.439   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.230  -4.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.563  -3.930   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.897  -4.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.231  -3.930   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.897  -6.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.230  -6.240   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.563  -7.010   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   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   22                                                       
CONECT   28   16   29   30   34                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   11   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   28                                                       
CONECT   35   14   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   13   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    8   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43    5   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₆H₄₈N₂O₁₁

Average Mass

684.7830 Da

Monoisotopic Mass

684.32581 Da

IUPAC Name

(8R)-11-({[3,5-bis(acetyloxy)-4-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

(8R)-11-({[3,5-bis(acetyloxy)-4-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)[C@H]1CC=C(C)C2CC(OC(=O)\C=C\C3=CN(C)C=N3)C3(C)OC(O)(C=C3)C(COC3OCC(OC(C)=O)C(O)C3OC(C)=O)=CC12

InChI Identifier

InChI=1S/C36H48N2O11/c1-20(2)26-10-8-21(3)27-15-30(48-31(41)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(42)29(18-45-34)46-22(4)39/h8-9,11-14,16,19-20,26-30,32-34,42-43H,10,15,17-18H2,1-7H3/b11-9+,24-14?/t26-,27?,28?,29?,30?,32?,33?,34?,35?,36?/m1/s1

InChI Key

HNKWFVHGKPZRLM-NJGGOGJXSA-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

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Imidazolyl carboxylic acid derivative
Fatty acid ester
Fatty acyl
Oxane
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Imidazole
Dihydrofuran
Azole
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.57	ALOGPS
logP	3.57	ChemAxon
logS	-4.8	ALOGPS
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	71.28 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

163109380

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8r)-11-({[3,5-bis(acetyloxy)-4-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 (NP0141363)

MOL for NP0141363 ((8r)-11-({[3,5-bis(acetyloxy)-4-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 NP0141363 ((8r)-11-({[3,5-bis(acetyloxy)-4-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 NP0141363 ((8r)-11-({[3,5-bis(acetyloxy)-4-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 NP0141363 ((8r)-11-({[3,5-bis(acetyloxy)-4-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 NP0141363 ((8r)-11-({[3,5-bis(acetyloxy)-4-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 NP0141363 ((8r)-11-({[3,5-bis(acetyloxy)-4-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 NP0141363 ((8r)-11-({[3,5-bis(acetyloxy)-4-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 NP0141363 ((8r)-11-({[3,5-bis(acetyloxy)-4-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 NP0141363 ((8r)-11-({[3,5-bis(acetyloxy)-4-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 NP0141363 ((8r)-11-({[3,5-bis(acetyloxy)-4-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)