NP-MRD: Showing NP-Card for Deacetyl ganoderic acid F (NP0139573)

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Record Information

Version

2.0

Created at

2022-06-29 20:00:38 UTC

Updated at

2022-06-29 20:00:38 UTC

NP-MRD ID

NP0139573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Deacetyl ganoderic acid F

Description

Deacetyl ganoderic acid F, also known as deacetyl ganoderate F, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Deacetyl ganoderic acid F was first documented in 2019 (PMID: 31892211). Based on a literature review very few articles have been published on Deacetyl ganoderic acid F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222002D          

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M  END

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M  END


  Mrv1652306292222002D          

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  -10.2776   -1.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1670   -3.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010   -3.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850   -3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3351   -1.2861    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  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 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
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 18 36  1  0  0  0  0
 17 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19,25,36H,8-13H2,1-7H3,(H,37,38)

> <INCHI_KEY>
MNXGGTWKTCLFDT-UHFFFAOYSA-N

> <FORMULA>
C30H40O8

> <MOLECULAR_WEIGHT>
528.642

> <EXACT_MASS>
528.272318248

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.3796445441488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{16-hydroxy-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.7152788549999993

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.899399070434217

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1614632195574375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7175967108100005

> <JCHEM_POLAR_SURFACE_AREA>
142.87999999999997

> <JCHEM_REFRACTIVITY>
138.62290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{16-hydroxy-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -9.016  -6.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.016  -4.935   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.682  -4.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.349  -4.935   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.349  -6.475   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.015  -4.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.681  -4.935   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.681  -6.475   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.348  -4.165   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.014  -4.935   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.348  -2.625   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.350  -4.165   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.511  -2.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.017  -2.313   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -12.643  -0.906   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -12.787  -3.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.757  -4.791   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.232  -6.256   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.739  -6.576   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -14.215  -8.041   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -14.769  -5.431   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.293  -3.967   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.324  -2.822   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -14.848  -1.358   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -16.830  -3.143   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.306  -4.607   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.276  -5.752   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.751  -7.216   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -18.258  -7.536   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -19.288  -6.392   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -20.795  -6.712   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -18.812  -4.927   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.259  -4.401   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.185  -3.433   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.245  -6.896   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.202  -7.400   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.612  -5.822   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.692  -2.401   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22   38                                             
CONECT   17   16   12   18   37                                             
CONECT   18   17   19   36                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   16   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   21   28   35                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   26   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   27                                                            
CONECT   36   18                                                            
CONECT   37   17                                                            
CONECT   38   16                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
Deacetyl ganoderate F	Generator

Chemical Formula

C₃₀H₄₀O₈

Average Mass

528.6420 Da

Monoisotopic Mass

528.27232 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19,25,36H,8-13H2,1-7H3,(H,37,38)

InChI Key

MNXGGTWKTCLFDT-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
Steroid acid
3-oxosteroid
12-hydroxysteroid
Hydroxysteroid
7-oxosteroid
11-oxosteroid
Oxosteroid
15-oxosteroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Cyclohexenone
Keto acid
Secondary alcohol
Cyclic ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Alcohol
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

78071341

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sheng F, Zhang L, Wang S, Yang L, Li P: Deacetyl Ganoderic Acid F Inhibits LPS-Induced Neural Inflammation via NF-kappaB Pathway Both In Vitro and In Vivo. Nutrients. 2019 Dec 27;12(1):85. doi: 10.3390/nu12010085. [PubMed:31892211 ]

Showing NP-Card for Deacetyl ganoderic acid F (NP0139573)

MOL for NP0139573 (Deacetyl ganoderic acid F)

3D MOL for NP0139573 (Deacetyl ganoderic acid F)

3D SDF for NP0139573 (Deacetyl ganoderic acid F)

3D-SDF for NP0139573 (Deacetyl ganoderic acid F)

PDB for NP0139573 (Deacetyl ganoderic acid F)

3D PDB for NP0139573 (Deacetyl ganoderic acid F)

SMILES for NP0139573 (Deacetyl ganoderic acid F)

INCHI for NP0139573 (Deacetyl ganoderic acid F)

Structure for NP0139573 (Deacetyl ganoderic acid F)

3D Structure for NP0139573 (Deacetyl ganoderic acid F)