NP-MRD: Showing NP-Card for [3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate (NP0241418)

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Record Information

Version

2.0

Created at

2022-09-07 01:29:53 UTC

Updated at

2022-09-07 01:29:53 UTC

NP-MRD ID

NP0241418

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate

Description

[3,4,5-Tris(acetyloxy)-6-{[6-hydroxy-6-methyl-3-(propan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-2-yl]methyl acetate 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. [3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate is found in Monarda punctata. Based on a literature review very few articles have been published on [3,4,5-tris(acetyloxy)-6-{[6-hydroxy-6-methyl-3-(propan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203292D          

 35 36  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072203292D          

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 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
  6 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
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0241418

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(C)(O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O11/c1-12(2)17-8-9-24(7,29)19(10-17)35-23-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-23)11-30-13(3)25/h10,12,18-23,29H,8-9,11H2,1-7H3

> <INCHI_KEY>
XFNAMDRYBAWYQR-UHFFFAOYSA-N

> <FORMULA>
C24H36O11

> <MOLECULAR_WEIGHT>
500.541

> <EXACT_MASS>
500.225761979

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.98399518535156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-tris(acetyloxy)-6-{[6-hydroxy-6-methyl-3-(propan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_LOGP>
1.2489673563333343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.974455148737356

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2473733179422792

> <JCHEM_POLAR_SURFACE_AREA>
143.89000000000004

> <JCHEM_REFRACTIVITY>
118.6887

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.816  -1.774   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.539  -3.026   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
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   10   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    8   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26    6   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

View in JSmol

Synonyms

Value	Source
[3,4,5-Tris(acetyloxy)-6-{[6-hydroxy-6-methyl-3-(propan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₄H₃₆O₁₁

Average Mass

500.5410 Da

Monoisotopic Mass

500.22576 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(C)(O)CC1

InChI Identifier

InChI=1S/C24H36O11/c1-12(2)17-8-9-24(7,29)19(10-17)35-23-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-23)11-30-13(3)25/h10,12,18-23,29H,8-9,11H2,1-7H3

InChI Key

XFNAMDRYBAWYQR-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
Monarda punctata	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
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
P-menthane monoterpenoid
Monosaccharide
Oxane
Tertiary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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

162866024

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate (NP0241418)

MOL for NP0241418 ([3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate)

3D MOL for NP0241418 ([3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate)

3D SDF for NP0241418 ([3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate)

3D-SDF for NP0241418 ([3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate)

PDB for NP0241418 ([3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate)

3D PDB for NP0241418 ([3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate)

SMILES for NP0241418 ([3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate)

INCHI for NP0241418 ([3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate)

Structure for NP0241418 ([3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate)

3D Structure for NP0241418 ([3,4,5-tris(acetyloxy)-6-[(6-hydroxy-3-isopropyl-6-methylcyclohex-2-en-1-yl)oxy]oxan-2-yl]methyl acetate)