NP-MRD: Showing NP-Card for 1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate (NP0200477)

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Record Information

Version

2.0

Created at

2022-09-04 19:20:03 UTC

Updated at

2022-09-04 19:20:03 UTC

NP-MRD ID

NP0200477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate

Description

1-(1-{5-[(4-{[1-(5-Hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl)methyl 4-methyl butanedioate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. 1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate is found in Chrysothamnus stylosus. Based on a literature review very few articles have been published on 1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl)methyl 4-methyl butanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221202D          

 58 61  0  0  0  0            999 V2000
   -2.4673   -9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -7.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -7.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -6.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -5.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -6.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -4.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -4.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -5.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -5.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -6.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3298   -6.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1044   -6.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6672   -6.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0545   -7.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8790   -7.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6173   -8.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0046   -8.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5675   -9.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6804   -3.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6623   -3.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -3.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 36 43  1  0  0  0  0
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 50 51  1  4  0  0  0
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 16 53  1  0  0  0  0
 11 53  1  0  0  0  0
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 11 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

134137  0  0  0  0  0  0  0  0999 V2000
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   11.8553    2.7194    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7554    1.7537    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0319    0.1137   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3537   -0.8272   -2.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4132    0.6314   -1.9934 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1327    0.9841   -2.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258   -0.4528   -0.9527 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4937   -0.1816    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8640   -4.4558   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0200477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC(=O)OCC12CCC(C)C(C)(CCC(C)=CCOC(=O)CCC(=O)OCC3CCC4(C)C(CCC=C4C)C3(C)CCC(C)=CCO)C1CCC=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C49H76O9/c1-34(24-30-50)21-27-48(8)39(23-28-46(6)36(3)12-10-14-40(46)48)32-57-44(53)19-18-43(52)56-31-25-35(2)20-26-47(7)37(4)22-29-49(38(5)13-11-15-41(47)49)33-58-45(54)17-16-42(51)55-9/h12-13,24-25,37,39-41,50H,10-11,14-23,26-33H2,1-9H3

> <INCHI_KEY>
LKTFLGCPESRNQD-UHFFFAOYSA-N

> <FORMULA>
C49H76O9

> <MOLECULAR_WEIGHT>
809.138

> <EXACT_MASS>
808.548934027

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.7319438084601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl)methyl 4-methyl butanedioate

> <JCHEM_LOGP>
8.905599003999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.330030363254785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044719112357

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
231.24550000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.606 -17.088   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.616 -15.909   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.142 -14.461   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.659 -14.194   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.153 -13.282   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.679 -11.835   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.689 -10.655   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.620 -11.763   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.216  -9.208   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.226  -8.028   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.710  -8.295   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.700  -9.475   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.173 -10.922   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.344 -11.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.870 -12.637   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.324 -11.190   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.282 -11.370   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.728 -11.370   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.912 -12.676   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.635 -14.035   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.174 -14.089   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.819 -15.341   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.542 -16.701   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      19.726 -18.007   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.807  -8.563   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.797  -7.383   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.270  -5.936   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.246  -5.669   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.236  -6.848   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.753  -6.581   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   53   57                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   53                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   43                                             
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   36   44                                                  
CONECT   44   43   33   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   16   11   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   11   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Value	Source
1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl)methyl 4-methyl butanedioic acid	Generator

Chemical Formula

C₄₉H₇₆O₉

Average Mass

809.1380 Da

Monoisotopic Mass

808.54893 Da

IUPAC Name

1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl)methyl 4-methyl butanedioate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(=O)OCC12CCC(C)C(C)(CCC(C)=CCOC(=O)CCC(=O)OCC3CCC4(C)C(CCC=C4C)C3(C)CCC(C)=CCO)C1CCC=C2C

InChI Identifier

InChI=1S/C49H76O9/c1-34(24-30-50)21-27-48(8)39(23-28-46(6)36(3)12-10-14-40(46)48)32-57-44(53)19-18-43(52)56-31-25-35(2)20-26-47(7)37(4)22-29-49(38(5)13-11-15-41(47)49)33-58-45(54)17-16-42(51)55-9/h12-13,24-25,37,39-41,50H,10-11,14-23,26-33H2,1-9H3

InChI Key

LKTFLGCPESRNQD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chrysothamnus stylosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Tetracarboxylic acid or derivatives
Fatty alcohol
Fatty acid ester
Fatty acid methyl ester
Fatty acyl
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	8.91	ChemAxon
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	231.25 m³·mol⁻¹	ChemAxon
Polarizability	93.73 Å³	ChemAxon
Number of Rings	4	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

163093659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate (NP0200477)

MOL for NP0200477 (1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate)

3D MOL for NP0200477 (1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate)

3D SDF for NP0200477 (1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate)

3D-SDF for NP0200477 (1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate)

PDB for NP0200477 (1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate)

3D PDB for NP0200477 (1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate)

SMILES for NP0200477 (1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate)

INCHI for NP0200477 (1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate)

Structure for NP0200477 (1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate)

3D Structure for NP0200477 (1-(1-{5-[(4-{[1-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy}-4-oxobutanoyl)oxy]-3-methylpent-3-en-1-yl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl)methyl 4-methyl butanedioate)