NP-MRD: Showing NP-Card for 5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate (NP0172947)

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Record Information

Version

2.0

Created at

2022-09-03 10:00:04 UTC

Updated at

2022-09-03 10:00:05 UTC

NP-MRD ID

NP0172947

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate

Description

5-(Acetyloxy)-2-[2-(acetyloxy)-3-methyl-6-(propan-2-yl)phenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate 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. 5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate is found in Melampodium divaricatum. Based on a literature review very few articles have been published on 5-(acetyloxy)-2-[2-(acetyloxy)-3-methyl-6-(propan-2-yl)phenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212002D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032212002D          

 40 41  0  0  0  0            999 V2000
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   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1C(OC2=C(C=CC(C)=C2OC(C)=O)C(C)C)OC(C)C(OC(C)=O)C1OC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O10/c1-11-17(6)29(34)39-28-27(38-23(33)14-15(2)3)25(37-21(10)32)19(8)35-30(28)40-26-22(16(4)5)13-12-18(7)24(26)36-20(9)31/h11-13,15-16,19,25,27-28,30H,14H2,1-10H3

> <INCHI_KEY>
SSUICUNVSZXIQL-UHFFFAOYSA-N

> <FORMULA>
C30H42O10

> <MOLECULAR_WEIGHT>
562.656

> <EXACT_MASS>
562.277797552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.952383978899135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(acetyloxy)-2-[2-(acetyloxy)-3-methyl-6-(propan-2-yl)phenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
6.341525545666665

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.29465612965661

> <JCHEM_POLAR_SURFACE_AREA>
123.66000000000003

> <JCHEM_REFRACTIVITY>
144.91330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  -9.240   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   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    9   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28    8   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

View in JSmol

Synonyms

Value	Source
5-(Acetyloxy)-2-[2-(acetyloxy)-3-methyl-6-(propan-2-yl)phenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₀H₄₂O₁₀

Average Mass

562.6560 Da

Monoisotopic Mass

562.27780 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1C(OC2=C(C=CC(C)=C2OC(C)=O)C(C)C)OC(C)C(OC(C)=O)C1OC(=O)CC(C)C

InChI Identifier

InChI=1S/C30H42O10/c1-11-17(6)29(34)39-28-27(38-23(33)14-15(2)3)25(37-21(10)32)19(8)35-30(28)40-26-22(16(4)5)13-12-18(7)24(26)36-20(9)31/h11-13,15-16,19,25,27-28,30H,14H2,1-10H3

InChI Key

SSUICUNVSZXIQL-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
Melampodium divaricatum	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
Phenolic glycoside
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Phenol ester
Cumene
Phenylpropane
Phenol ether
Phenoxy compound
Toluene
Fatty acid ester
Benzenoid
Oxane
Fatty acyl
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

162990637

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate (NP0172947)

MOL for NP0172947 (5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate)

3D MOL for NP0172947 (5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate)

3D SDF for NP0172947 (5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate)

3D-SDF for NP0172947 (5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate)

PDB for NP0172947 (5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate)

3D PDB for NP0172947 (5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate)

SMILES for NP0172947 (5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate)

INCHI for NP0172947 (5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate)

Structure for NP0172947 (5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate)

3D Structure for NP0172947 (5-(acetyloxy)-2-[2-(acetyloxy)-6-isopropyl-3-methylphenoxy]-6-methyl-4-[(3-methylbutanoyl)oxy]oxan-3-yl 2-methylbut-2-enoate)