NP-MRD: Showing NP-Card for 2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate (NP0220882)

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Record Information

Version

2.0

Created at

2022-09-05 22:19:14 UTC

Updated at

2022-09-05 22:19:14 UTC

NP-MRD ID

NP0220882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate

Description

2,3-Dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate is found in Taiwanofungus camphoratus. Based on a literature review very few articles have been published on 2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062200192D          

 34 34  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062200192D          

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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 28 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0220882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(=O)C(C)C(CC=C(C)CCC=C(C)CC(O)CC(C)C(O)O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O8/c1-15(9-8-10-16(2)13-20(28)14-17(3)26(30)31)11-12-21-18(4)22(29)24(32-6)25(33-7)23(21)34-19(5)27/h10-11,17-18,20-21,23,26,28,30-31H,8-9,12-14H2,1-7H3

> <INCHI_KEY>
RMUGCYNOXFBOIJ-UHFFFAOYSA-N

> <FORMULA>
C26H42O8

> <MOLECULAR_WEIGHT>
482.614

> <EXACT_MASS>
482.287968312

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.74553223640629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate

> <JCHEM_LOGP>
2.356576953666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.126297962777823

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200273756800202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7197268923218356

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
132.979

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002  26.180   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.336  25.410   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.336  23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  23.100   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  23.870   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.668  25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  21.560   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668  20.790   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  23.100   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  20.790   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336  19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  10.010   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.669  21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003  20.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -12.003  23.870   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   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   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   12   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    3   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

View in JSmol

Synonyms

Value	Source
2,3-Dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetic acid	Generator

Chemical Formula

C₂₆H₄₂O₈

Average Mass

482.6140 Da

Monoisotopic Mass

482.28797 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(=O)C(C)C(CC=C(C)CCC=C(C)CC(O)CC(C)C(O)O)C1OC(C)=O

InChI Identifier

InChI=1S/C26H42O8/c1-15(9-8-10-16(2)13-20(28)14-17(3)26(30)31)11-12-21-18(4)22(29)24(32-6)25(33-7)23(21)34-19(5)27/h10-11,17-18,20-21,23,26,28,30-31H,8-9,12-14H2,1-7H3

InChI Key

RMUGCYNOXFBOIJ-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
Taiwanofungus camphoratus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Long chain fatty alcohol
Fatty alcohol
Cyclohexenone
Fatty acyl
Vinylogous ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carbonyl hydrate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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

162815811

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate (NP0220882)

MOL for NP0220882 (2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate)

3D MOL for NP0220882 (2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate)

3D SDF for NP0220882 (2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate)

3D-SDF for NP0220882 (2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate)

PDB for NP0220882 (2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate)

3D PDB for NP0220882 (2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate)

SMILES for NP0220882 (2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate)

INCHI for NP0220882 (2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate)

Structure for NP0220882 (2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate)

3D Structure for NP0220882 (2,3-dimethoxy-5-methyl-4-oxo-6-(9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)cyclohex-2-en-1-yl acetate)