NP-MRD: Showing NP-Card for Ethyl ganoderate J (NP0138886)

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Record Information

Version

1.0

Created at

2022-06-29 19:21:43 UTC

Updated at

2022-06-29 19:21:43 UTC

NP-MRD ID

NP0138886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ethyl ganoderate J

Description

Ethyl 6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ethyl 6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517182D          

 39 42  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004241517182D          

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    6.5145   -6.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -7.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -8.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -8.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6805   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325   -7.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0395   -7.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7945   -8.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064   -9.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -8.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -9.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538  -10.4169    0.0000 O   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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0138886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C(C)CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O7/c1-9-39-28(38)18(3)13-19(33)12-17(2)20-14-25(37)32(8)27-21(34)15-23-29(4,5)24(36)10-11-30(23,6)26(27)22(35)16-31(20,32)7/h17-18,20,23,25,37H,9-16H2,1-8H3

> <INCHI_KEY>
MOGCKMACSLYDKK-UHFFFAOYSA-N

> <FORMULA>
C32H46O7

> <MOLECULAR_WEIGHT>
542.713

> <EXACT_MASS>
542.324353821

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
60.61901327954038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.369611620666666

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.738186723117494

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.60323688986001

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9722002464507513

> <JCHEM_POLAR_SURFACE_AREA>
114.81

> <JCHEM_REFRACTIVITY>
147.62470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -3.708 -15.868   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.374 -16.638   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.040 -15.868   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.293 -16.638   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.293 -18.178   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.627 -15.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.627 -14.328   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.961 -16.638   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.294 -15.868   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.294 -14.328   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.628 -16.638   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.962 -15.868   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.962 -14.328   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.295 -16.638   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.456 -18.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.963 -18.490   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.589 -19.897   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.733 -17.156   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.638 -18.402   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.239 -16.836   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.715 -15.371   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.685 -14.227   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.160 -12.762   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.178 -14.547   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.702 -16.012   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.558 -14.981   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.221 -15.051   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.191 -13.907   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.697 -13.586   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.204 -13.266   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.234 -14.411   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.740 -14.091   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.758 -15.875   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.283 -16.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.812 -17.414   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.252 -16.196   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.776 -17.660   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.270 -17.980   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.794 -19.445   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21   38                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   14   18   26                                             
CONECT   26   25                                                            
CONECT   27   21   28   29   36                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   27   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   20   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid	Generator
Ethyl 6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid	Generator

Chemical Formula

C₃₂H₄₆O₇

Average Mass

542.7130 Da

Monoisotopic Mass

542.32435 Da

IUPAC Name

ethyl 6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoate

Traditional Name

ethyl 6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoate

CAS Registry Number

1189555-95-0

SMILES

CCOC(=O)C(C)CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C32H46O7/c1-9-39-28(38)18(3)13-19(33)12-17(2)20-14-25(37)32(8)27-21(34)15-23-29(4,5)24(36)10-11-30(23,6)26(27)22(35)16-31(20,32)7/h17-18,20,23,25,37H,9-16H2,1-8H3

InChI Key

MOGCKMACSLYDKK-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
23-oxosteroid
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxosteroid
7-oxosteroid
15-hydroxysteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
Steroid
Gamma-keto acid
Cyclohexenone
Keto acid
Cyclic alcohol
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen 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
logP	3.91	ALOGPS
logP	4.37	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	114.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.62 m³·mol⁻¹	ChemAxon
Polarizability	60.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

75233007

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ethyl ganoderate J (NP0138886)

MOL for NP0138886 (Ethyl ganoderate J)

3D MOL for NP0138886 (Ethyl ganoderate J)

3D SDF for NP0138886 (Ethyl ganoderate J)

3D-SDF for NP0138886 (Ethyl ganoderate J)

PDB for NP0138886 (Ethyl ganoderate J)

3D PDB for NP0138886 (Ethyl ganoderate J)

SMILES for NP0138886 (Ethyl ganoderate J)

INCHI for NP0138886 (Ethyl ganoderate J)

Structure for NP0138886 (Ethyl ganoderate J)

3D Structure for NP0138886 (Ethyl ganoderate J)