NP-MRD: Showing NP-Card for (1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate (NP0283900)

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Record Information

Version

2.0

Created at

2022-09-09 11:21:43 UTC

Updated at

2022-09-09 11:21:43 UTC

NP-MRD ID

NP0283900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate

Description

(1R,4S,4aS,5S,6S,8aR)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl (2R)-2-hydroxy-3-methylbutanoate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate is found in Ixeris repens. Based on a literature review very few articles have been published on (1R,4S,4aS,5S,6S,8aR)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl (2R)-2-hydroxy-3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213212D          

 40 42  0  0  1  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  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
  7  2  1  1  0  0  0
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  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
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 28 29  1  1  0  0  0
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 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END

     RDKit          3D

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  2  7  1  0
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M  END


  Mrv1652309092213212D          

 40 42  0  0  1  0            999 V2000
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    0.0000   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9966   -2.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -2.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -2.4080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4000   -3.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -2.8967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7428   -3.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -3.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3071   -1.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -1.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2465   -0.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -1.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6216   -1.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  2  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(=C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@](O)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]1O)OC(=O)[C@H](O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O13/c1-12(2)17(29)24(35)40-16-7-9-27(36,11-38-25-21(33)20(32)19(31)15(10-28)39-25)22-18(30)14(6-8-26(16,22)4)13(3)23(34)37-5/h12,14-22,25,28-33,36H,3,6-11H2,1-2,4-5H3/t14-,15+,16+,17+,18-,19+,20-,21+,22+,25+,26-,27+/m0/s1

> <INCHI_KEY>
IIVAJNCEGDSBTE-FROUBUNWSA-N

> <FORMULA>
C27H44O13

> <MOLECULAR_WEIGHT>
576.636

> <EXACT_MASS>
576.278191477

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.27326378152857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,4aS,5S,6S,8aR)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl (2R)-2-hydroxy-3-methylbutanoate

> <JCHEM_LOGP>
-1.055026285000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.567390274446868

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.016121229526002

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834236351296

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
136.08020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,4aS,5S,6S,8aR)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2R)-2-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000 -10.780   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.860  -5.297   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.850  -3.583   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.840  -4.762   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.357  -4.495   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.347  -5.675   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.863  -5.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.853  -6.587   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -10.370  -6.319   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.390  -3.960   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.907  -3.693   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.400  -2.780   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.927  -1.333   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.883  -3.048   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.894  -1.868   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
CONECT    7    2    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   32                                             
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16   17   30                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28                                                            
CONECT   30   15   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   10   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Value	Source
(1R,4S,4AS,5S,6S,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl (2R)-2-hydroxy-3-methylbutanoic acid	Generator

Chemical Formula

C₂₇H₄₄O₁₃

Average Mass

576.6360 Da

Monoisotopic Mass

576.27819 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C(=C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@](O)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]1O)OC(=O)[C@H](O)C(C)C

InChI Identifier

InChI=1S/C27H44O13/c1-12(2)17(29)24(35)40-16-7-9-27(36,11-38-25-21(33)20(32)19(31)15(10-28)39-25)22-18(30)14(6-8-26(16,22)4)13(3)23(34)37-5/h12,14-22,25,28-33,36H,3,6-11H2,1-2,4-5H3/t14-,15+,16+,17+,18-,19+,20-,21+,22+,25+,26-,27+/m0/s1

InChI Key

IIVAJNCEGDSBTE-FROUBUNWSA-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
Ixeris repens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Oxane
Enoate ester
Methyl ester
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Oxacycle
Acetal
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen 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

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

163024564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate (NP0283900)

MOL for NP0283900 ((1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate)

3D MOL for NP0283900 ((1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate)

3D SDF for NP0283900 ((1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate)

3D-SDF for NP0283900 ((1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate)

PDB for NP0283900 ((1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate)

3D PDB for NP0283900 ((1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate)

SMILES for NP0283900 ((1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate)

INCHI for NP0283900 ((1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate)

Structure for NP0283900 ((1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate)

3D Structure for NP0283900 ((1r,4s,4as,5s,6s,8ar)-4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydronaphthalen-1-yl (2r)-2-hydroxy-3-methylbutanoate)