NP-MRD: Showing NP-Card for [(2r,8r,9r,10s,12r,13s,14s,16s,17s,19r,20s,21r,23e)-9,16,21-trihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-1(24),5-dien-5-yl]methyl (2e)-2-methylbut-2-enoate (NP0237908)

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Record Information

Version

2.0

Created at

2022-09-06 21:11:09 UTC

Updated at

2022-09-06 21:11:09 UTC

NP-MRD ID

NP0237908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,8r,9r,10s,12r,13s,14s,16s,17s,19r,20s,21r,23e)-9,16,21-trihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-1(24),5-dien-5-yl]methyl (2e)-2-methylbut-2-enoate

Description

[(2R,8R,9R,10S,12R,13S,14S,16S,17S,19R,20S,21R,23E)-9,16,21-trihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]Tetracosa-1(24),5-dien-5-yl]methyl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. [(2r,8r,9r,10s,12r,13s,14s,16s,17s,19r,20s,21r,23e)-9,16,21-trihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-1(24),5-dien-5-yl]methyl (2e)-2-methylbut-2-enoate is found in Chloranthus japonicus. Based on a literature review very few articles have been published on [(2R,8R,9R,10S,12R,13S,14S,16S,17S,19R,20S,21R,23E)-9,16,21-trihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]Tetracosa-1(24),5-dien-5-yl]methyl (2E)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223112D          

 45 52  0  0  1  0            999 V2000
   -1.8023   -7.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  4 50  1  0
  4 51  1  0
  4 52  1  0
  2 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652309062223112D          

 45 52  0  0  1  0            999 V2000
   -1.8023   -7.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -7.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -8.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -8.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -7.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -8.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -6.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -6.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515   -5.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -4.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -4.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -3.7252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3456   -3.4181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1807   -3.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0648   -1.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -2.3933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9488   -3.0919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2329   -2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -3.2330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2903   -2.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031   -2.7408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9700   -1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873   -3.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -5.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -5.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -6.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -5.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -4.4310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3686   -4.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001   -3.6565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0032   -3.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -2.6908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4925   -1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -2.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0458   -4.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8115   -4.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -5.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -5.8537    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 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
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  1  1  0  0  0
 39 41  1  0  0  0  0
 22 41  1  0  0  0  0
 25 42  1  0  0  0  0
 10 42  1  0  0  0  0
 20 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0237908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(\C)=C1\C(=O)[C@H](O)[C@@]2(C)[C@@H]3C[C@@H]3[C@@]3(O)C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6[C@@H](O)[C@@H]5CC5=C(COC(=O)C(\C)=C\C)C(=O)O[C@]45C1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O10/c1-7-13(2)29(39)44-12-16-18-9-21-25(36)15-8-17(15)32(21,4)22-11-34(42)20-10-19(20)33(5)27(34)24(35(18,22)45-31(16)41)23(26(37)28(33)38)14(3)30(40)43-6/h7,15,17,19-22,25,28,36,38,42H,8-12H2,1-6H3/b13-7+,23-14+/t15-,17+,19+,20-,21-,22-,25+,28-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
RQSUWQLZEDOFRR-NAJUWFPCSA-N

> <FORMULA>
C35H40O10

> <MOLECULAR_WEIGHT>
620.695

> <EXACT_MASS>
620.262147488

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.57485856198127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,8R,9R,10S,12R,13S,14S,16S,17S,19R,20S,21R,23E)-9,16,21-trihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-1(24),5-dien-5-yl]methyl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
1.9251333866666651

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.951081944187521

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.82208924070504

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8116127442703719

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
159.88670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,8R,9R,10S,12R,13S,14S,16S,17S,19R,20S,21R,23E)-9,16,21-trihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-1(24),5-dien-5-yl]methyl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.364 -14.459   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.909 -13.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.745 -14.962   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.035 -16.474   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.743 -14.445   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.271 -15.957   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.197 -12.758   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.553 -11.397   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.829  -9.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.832  -8.663   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.315  -8.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.784  -6.954   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.645  -6.381   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.204  -6.685   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.542  -4.844   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.121  -3.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.952  -4.468   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.771  -5.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.301  -4.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.288  -6.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.275  -4.853   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.792  -5.116   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.544  -3.453   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.323  -6.562   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.692  -7.493   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.867  -9.190   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.959 -10.785   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.704 -12.214   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.260 -10.817   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.035  -9.610   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.437 -12.424   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.002 -14.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.384  -9.454   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.912 -10.139   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.371  -8.271   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.021  -8.131   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.840  -6.825   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.339  -6.076   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.282  -5.023   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.386  -3.486   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.004  -4.165   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.819  -7.481   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.248  -8.054   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.145  -9.590   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.309 -10.927   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15   17                                                       
CONECT   17   16   15   18                                                  
CONECT   18   17   12   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   41                                             
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26   42                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   26   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   24   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39   41                                                       
CONECT   41   40   39   22                                                  
CONECT   42   25   10   20   43                                             
CONECT   43   42   44                                                       
CONECT   44   43    9   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Value	Source
[(2R,8R,9R,10S,12R,13S,14S,16S,17S,19R,20S,21R,23E)-9,16,21-Trihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0,.0,.0,.0,.0,.0,]tetracosa-1(24),5-dien-5-yl]methyl (2E)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₅H₄₀O₁₀

Average Mass

620.6950 Da

Monoisotopic Mass

620.26215 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C(\C)=C1\C(=O)[C@H](O)[C@@]2(C)[C@@H]3C[C@@H]3[C@@]3(O)C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6[C@@H](O)[C@@H]5CC5=C(COC(=O)C(\C)=C\C)C(=O)O[C@]45C1=C23

InChI Identifier

InChI=1S/C35H40O10/c1-7-13(2)29(39)44-12-16-18-9-21-25(36)15-8-17(15)32(21,4)22-11-34(42)20-10-19(20)33(5)27(34)24(35(18,22)45-31(16)41)23(26(37)28(33)38)14(3)30(40)43-6/h7,15,17,19-22,25,28,36,38,42H,8-12H2,1-6H3/b13-7+,23-14+/t15-,17+,19+,20-,21-,22-,25+,28-,32-,33-,34-,35-/m0/s1

InChI Key

RQSUWQLZEDOFRR-NAJUWFPCSA-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
Chloranthus japonicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Naphthofuran
Tricarboxylic acid or derivatives
Fatty acid ester
Cyclohexenone
2-furanone
Fatty acyl
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Enoate ester
Secondary alcohol
Lactone
Ketone
Cyclic ketone
Carboxylic acid ester
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

24664102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162823153

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]