NP-MRD: Showing NP-Card for (1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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 (NP0147593)

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Record Information

Version

2.0

Created at

2022-09-02 03:13:41 UTC

Updated at

2022-09-02 03:13:41 UTC

NP-MRD ID

NP0147593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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

(1S,2S,4R,8R,9R,10Z,12R)-11-({[(2S,3S,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-12-methoxy-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. (1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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 Erythropodium caribaeorum. Based on a literature review very few articles have been published on (1S,2S,4R,8R,9R,10Z,12R)-11-({[(2S,3S,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-12-methoxy-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


  Mrv1652309022205132D          

 47 51  0  0  1  0            999 V2000
    5.9567    0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1362    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    3.3793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1362    4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    2.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    3.6343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8667    4.4593    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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M  END

     RDKit          3D

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 20 15  1  0
 33  3  1  0
 43 36  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
  5 52  1  0
  4 51  1  0
  9 56  1  6
 21 64  1  0
 21 65  1  0
 22 66  1  6
 31 81  1  1
 32 82  1  0
 34 83  1  0
 34 84  1  0
 36 85  1  6
 38 86  1  0
 38 87  1  0
 39 88  1  1
 40 89  1  0
 41 90  1  1
 42 91  1  0
 43 92  1  1
 46 93  1  0
 46 94  1  0
 46 95  1  0
 27 73  1  1
 26 71  1  0
 26 72  1  0
 25 70  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 13 57  1  0
 14 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
M  END


  Mrv1652309022205132D          

 47 51  0  0  1  0            999 V2000
    5.9567    0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    1.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1362    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    3.3793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1362    4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    2.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    3.6343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8667    4.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    4.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    5.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    6.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    6.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    7.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    8.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    8.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    8.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    7.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    3.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    2.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8826    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    3.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    1.4744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8826    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    1.8869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0820    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -0.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -1.0980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956   -1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -2.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5811   -3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -2.3355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1522   -2.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -1.5105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1522   -1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  2  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0147593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@]12O[C@@](C)(C=C1)[C@H](C[C@@H]1[C@@H](\C=C2\CO[C@H]2OC[C@H](O)[C@H](O)[C@@H]2OC(C)=O)[C@H](CC=C1C)C(C)C)OC(=O)\C=C\C1=CN(C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C35H48N2O10/c1-20(2)25-10-8-21(3)26-15-29(46-30(40)11-9-24-16-37(6)19-36-24)34(5)12-13-35(42-7,47-34)23(14-27(25)26)17-43-33-32(45-22(4)38)31(41)28(39)18-44-33/h8-9,11-14,16,19-20,25-29,31-33,39,41H,10,15,17-18H2,1-7H3/b11-9+,23-14-/t25-,26+,27+,28+,29+,31+,32+,33+,34+,35-/m1/s1

> <INCHI_KEY>
XOPYFXBZMVTEJF-QMUNWRDKSA-N

> <FORMULA>
C35H48N2O10

> <MOLECULAR_WEIGHT>
656.773

> <EXACT_MASS>
656.330895754

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.29729513718985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,8R,9R,10Z,12R)-11-({[(2S,3S,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-12-methoxy-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>
4.29

> <JCHEM_LOGP>
3.7724165413333286

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.3259046011006

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.812765876482889

> <JCHEM_PKA_STRONGEST_BASIC>
5.946668449685485

> <JCHEM_POLAR_SURFACE_AREA>
147.8

> <JCHEM_REFRACTIVITY>
174.0532

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8R,9R,10Z,12R)-11-({[(2S,3S,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      11.119   1.191   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.588   1.030   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.682   2.276   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.588   3.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.588   5.062   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.682   6.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.588   7.554   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.178   4.292   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.218   6.784   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.218   8.324   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.884   9.094   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.550   8.324   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.884  10.634   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.550  11.404   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.550  12.944   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.305  13.849   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.780  15.314   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.875  16.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.320  15.314   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.796  13.849   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.753   6.308   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.848   5.062   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.514   5.832   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.514   7.372   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.181   5.062   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.181   3.522   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.514   2.752   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.514   1.212   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.848   0.442   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.181   0.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.848   3.522   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.753   2.276   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.218   1.800   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.218   0.260   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.551  -0.510   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.551  -2.050   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.885  -2.820   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.885  -4.360   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.551  -5.130   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.551  -6.670   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.218  -4.360   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.884  -5.130   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.218  -2.820   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.884  -2.050   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.550  -2.820   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.550  -4.360   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.217  -2.050   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   33                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6    3                                                       
CONECT    9    6   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   15                                                       
CONECT   21    9   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   22   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32    3   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,4R,8R,9R,10Z,12R)-11-({[(2S,3S,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-12-methoxy-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

C₃₅H₄₈N₂O₁₀

Average Mass

656.7730 Da

Monoisotopic Mass

656.33090 Da

IUPAC Name

Traditional Name

(1S,2S,4R,8R,9R,10Z,12R)-11-({[(2S,3S,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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

CO[C@@]12O[C@@](C)(C=C1)[C@H](C[C@@H]1[C@@H](\C=C2\CO[C@H]2OC[C@H](O)[C@H](O)[C@@H]2OC(C)=O)[C@H](CC=C1C)C(C)C)OC(=O)\C=C\C1=CN(C)C=N1

InChI Identifier

InChI=1S/C35H48N2O10/c1-20(2)25-10-8-21(3)26-15-29(46-30(40)11-9-24-16-37(6)19-36-24)34(5)12-13-35(42-7,47-34)23(14-27(25)26)17-43-33-32(45-22(4)38)31(41)28(39)18-44-33/h8-9,11-14,16,19-20,25-29,31-33,39,41H,10,15,17-18H2,1-7H3/b11-9+,23-14-/t25-,26+,27+,28+,29+,31+,32+,33+,34+,35-/m1/s1

InChI Key

XOPYFXBZMVTEJF-QMUNWRDKSA-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
Erythropodium caribaeorum	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
Imidazolyl carboxylic acid derivative
Ketal
Fatty acid ester
Fatty acyl
Oxane
N-substituted imidazole
Monosaccharide
Dicarboxylic acid or derivatives
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Imidazole
Dihydrofuran
Azole
Secondary alcohol
Carboxylic acid ester
1,2-diol
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	4.29	ALOGPS
logP	3.77	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.81	ChemAxon
pKa (Strongest Basic)	5.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	174.05 m³·mol⁻¹	ChemAxon
Polarizability	70.3 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

162967887

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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 (NP0147593)

MOL for NP0147593 ((1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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 NP0147593 ((1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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 NP0147593 ((1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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 NP0147593 ((1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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 NP0147593 ((1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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 NP0147593 ((1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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 NP0147593 ((1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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 NP0147593 ((1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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 NP0147593 ((1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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 NP0147593 ((1s,2s,4r,8r,9r,10z,12r)-11-({[(2s,3s,4s,5s)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-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)