NP-MRD: Showing NP-Card for methyl (3s)-5-[(1r,2s,3r,4r,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate (NP0217460)

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Record Information

Version

2.0

Created at

2022-09-05 17:49:05 UTC

Updated at

2022-09-05 17:49:05 UTC

NP-MRD ID

NP0217460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (3s)-5-[(1r,2s,3r,4r,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate

Description

Methyl (3S)-5-[(1R,2S,3R,4R,4aR,8aR)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoate 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. Based on a literature review very few articles have been published on methyl (3S)-5-[(1R,2S,3R,4R,4aR,8aR)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052219492D          

 34 35  0  0  1  0            999 V2000
   -6.9320   -2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1196   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -2.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8714   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -3.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -1.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9037   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1859   -0.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5610   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -2.1560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2788   -2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -1.7435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3343   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -2.7880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0572   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -2.6447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9643   -2.5015    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  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  8 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END


  Mrv1652309052219492D          

 34 35  0  0  1  0            999 V2000
   -6.9320   -2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1196   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -2.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8714   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -3.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -1.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9037   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1859   -0.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5610   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -2.1560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2788   -2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -1.7435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3343   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -2.7880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0572   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -2.6447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9643   -2.5015    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  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  8 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0217460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C)[C@](C)(CC[C@H](C)CC(=O)OC)[C@H]2CCC=C(C)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O6/c1-10-18(3)26(31)34-25-24(33-21(6)29)20(5)27(7,15-14-17(2)16-23(30)32-9)22-13-11-12-19(4)28(22,25)8/h12,17-18,20,22,24-25H,10-11,13-16H2,1-9H3/t17-,18+,20+,22+,24+,25-,27-,28-/m0/s1

> <INCHI_KEY>
YXXHITQMQSGYNQ-YDZCOFMVSA-N

> <FORMULA>
C28H46O6

> <MOLECULAR_WEIGHT>
478.67

> <EXACT_MASS>
478.329439201

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.25508186785926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S)-5-[(1R,2S,3R,4R,4aR,8aR)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoate

> <JCHEM_LOGP>
5.955960372000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.56201323054671

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
131.8415

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S)-5-[(1R,2S,3R,4R,4aR,8aR)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2R)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.940  -5.047   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.423  -5.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.433  -4.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.960  -2.687   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.917  -4.402   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.390  -5.849   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -7.927  -3.222   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.410  -3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.420  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.947  -0.863   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.957   0.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.484   1.764   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.441   0.049   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.904  -2.577   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.914  -1.398   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.377  -4.025   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.387  -5.204   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.043  -3.255   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.710  -4.025   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.624  -3.255   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.624  -1.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.958  -4.025   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.291  -3.255   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.291  -1.715   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.625  -4.025   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.959  -3.255   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.367  -5.204   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.840  -6.651   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.830  -7.831   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.347  -7.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.873  -6.117   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.258  -6.792   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.883  -4.937   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.400  -4.669   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   27                                             
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   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   16   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    8   27   34                                             
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Value	Source
Methyl (3S)-5-[(1R,2S,3R,4R,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoic acid	Generator

Chemical Formula

C₂₈H₄₆O₆

Average Mass

478.6700 Da

Monoisotopic Mass

478.32944 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C)[C@](C)(CC[C@H](C)CC(=O)OC)[C@H]2CCC=C(C)[C@]12C

InChI Identifier

InChI=1S/C28H46O6/c1-10-18(3)26(31)34-25-24(33-21(6)29)20(5)27(7,15-14-17(2)16-23(30)32-9)22-13-11-12-19(4)28(22,25)8/h12,17-18,20,22,24-25H,10-11,13-16H2,1-9H3/t17-,18+,20+,22+,24+,25-,27-,28-/m0/s1

InChI Key

YXXHITQMQSGYNQ-YDZCOFMVSA-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

Not Available

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
Tricarboxylic acid or derivatives
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

162939647

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (3s)-5-[(1r,2s,3r,4r,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate (NP0217460)

MOL for NP0217460 (methyl (3s)-5-[(1r,2s,3r,4r,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate)

3D MOL for NP0217460 (methyl (3s)-5-[(1r,2s,3r,4r,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate)

3D SDF for NP0217460 (methyl (3s)-5-[(1r,2s,3r,4r,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate)

3D-SDF for NP0217460 (methyl (3s)-5-[(1r,2s,3r,4r,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate)

PDB for NP0217460 (methyl (3s)-5-[(1r,2s,3r,4r,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate)

3D PDB for NP0217460 (methyl (3s)-5-[(1r,2s,3r,4r,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate)

SMILES for NP0217460 (methyl (3s)-5-[(1r,2s,3r,4r,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate)

INCHI for NP0217460 (methyl (3s)-5-[(1r,2s,3r,4r,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate)

Structure for NP0217460 (methyl (3s)-5-[(1r,2s,3r,4r,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate)

3D Structure for NP0217460 (methyl (3s)-5-[(1r,2s,3r,4r,4ar,8ar)-3-(acetyloxy)-1,2,4a,5-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate)