NP-MRD: Showing NP-Card for euphoractin M (NP0043441)

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Record Information

Version

1.0

Created at

2021-06-21 00:50:51 UTC

Updated at

2021-06-30 00:19:07 UTC

NP-MRD ID

NP0043441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

euphoractin M

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2385647 belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. euphoractin M is found in Euphorbia micractina. It was first documented in 2013 (Tian, Y., et al.). Based on a literature review very few articles have been published on CHEMBL2385647.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102503D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102503D          

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M  END
> <DATABASE_ID>
NP0043441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])[C@@]([H])(OC(=O)C5=C([H])C([H])=C([H])C([H])=C5[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]4(O[H])C(=O)[C@@]23C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O6/c1-14-13-27(32)18(19(14)33-22(30)15-9-7-6-8-10-15)21(29)25(4)12-11-16-17(20(28)24(16,2)3)26(25,5)23(27)31/h6-10,14,16-21,28-29,32H,11-13H2,1-5H3/t14-,16-,17-,18+,19-,20+,21+,25-,26+,27+/m0/s1

> <INCHI_KEY>
JYZLQZMIOKIUOA-CASMLEBLSA-N

> <FORMULA>
C27H36O6

> <MOLECULAR_WEIGHT>
456.579

> <EXACT_MASS>
456.251188879

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.68203722292191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S,4S,5S,7R,9S,10R,11R,13S)-2,7,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{10,13}]pentadecan-4-yl benzoate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.6750419009999984

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.166653722168448

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.641765905902083

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9902778188345502

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
121.92150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4S,5S,7R,9S,10R,11R,13S)-2,7,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{10,13}]pentadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
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    1.3594    1.2234   -1.7216 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9610   -1.1538   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1
  6  7  2  0
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 33 69  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.688  -4.681   0.436  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.446  -4.054   1.055  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.387  -3.650  -0.007  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.071  -2.176   0.271  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.961  -1.393  -0.519  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.370  -1.720   0.026  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.144  -2.405  -0.647  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.766  -0.316   0.568  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.302  -0.194   0.436  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.079   0.784  -0.261  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.359   1.223  -1.722  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.520   0.606  -2.715  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.961   2.685  -1.249  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.852   3.769  -1.857  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.515   3.068  -1.379  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.434   2.219   0.180  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.751   2.428   1.519  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.350   1.410   2.514  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.270  -0.111   2.078  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.205  -0.877   3.063  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.219  -0.620   2.265  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.550  -0.574   3.654  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.369  -2.054   1.765  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.712  -2.783   1.905  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.817  -2.057   1.346  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.467  -1.190   2.152  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.199  -0.971   3.324  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.563  -0.512   1.412  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.491   0.242   2.143  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.531   0.902   1.486  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.646   0.816   0.099  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.722   0.073  -0.635  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.680  -0.590   0.017  0.00  0.00           C+0
HETATM   34  H   UNK     0      -3.158  -4.015  -0.296  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.430  -5.611  -0.080  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.427  -4.918   1.208  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.978  -4.803   1.708  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.500  -4.282   0.120  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.757  -3.801  -1.028  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.648  -1.424  -1.445  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.614  -0.171  -0.614  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.814  -1.051   0.888  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.698   0.708   0.912  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.004   0.628  -0.169  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.413   1.132  -2.013  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.712   1.091  -3.537  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.704   4.726  -1.346  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.914   3.512  -1.780  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.623   3.910  -2.919  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.785   3.217  -2.430  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.185   2.304  -0.976  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.720   4.002  -0.844  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.511   2.408   0.296  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.335   2.302   1.452  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.934   3.446   1.880  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.404   1.680   2.663  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.867   1.548   3.489  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.321  -1.929   2.785  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.833  -0.839   4.092  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.209  -0.439   3.088  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.913   0.048   1.747  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.526  -0.652   3.735  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.347  -2.672   2.327  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.929  -3.067   2.942  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.407   0.317   3.225  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.250   1.485   2.057  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.456   1.332  -0.412  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.809   0.012  -1.717  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.961  -1.154  -0.573  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3   24    1   37                                             
CONECT    3    4    2   38   39                                             
CONECT    4    6    3    5   23                                             
CONECT    5    4   40                                                       
CONECT    6    7    4    8                                                  
CONECT    7    6                                                            
CONECT    8    9   19   10    6                                             
CONECT    9    8   41   42   43                                             
CONECT   10    8   16   11   44                                             
CONECT   11   13   10   12   45                                             
CONECT   12   11   46                                                       
CONECT   13   16   11   14   15                                             
CONECT   14   13   47   48   49                                             
CONECT   15   13   50   51   52                                             
CONECT   16   17   10   13   53                                             
CONECT   17   18   16   54   55                                             
CONECT   18   19   17   56   57                                             
CONECT   19    8   18   21   20                                             
CONECT   20   19   58   59   60                                             
CONECT   21   23   19   22   61                                             
CONECT   22   21   62                                                       
CONECT   23   24   21   63    4                                             
CONECT   24    2   23   25   64                                             
CONECT   25   24   26                                                       
CONECT   26   28   27   25                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   65                                                  
CONECT   30   29   31   66                                                  
CONECT   31   30   32   67                                                  
CONECT   32   31   33   68                                                  
CONECT   33   32   28   69                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    5                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  146    0
END

RDKit          3D

69 73  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆O₆

Average Mass

456.5790 Da

Monoisotopic Mass

456.25119 Da

IUPAC Name

(1R,2R,3S,4S,5S,7R,9S,10R,11R,13S)-2,7,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{10,13}]pentadecan-4-yl benzoate

Traditional Name

(1R,2R,3S,4S,5S,7R,9S,10R,11R,13S)-2,7,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{10,13}]pentadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])[C@@]([H])(OC(=O)C5=C([H])C([H])=C([H])C([H])=C5[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]4(O[H])C(=O)[C@@]23C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H36O6/c1-14-13-27(32)18(19(14)33-22(30)15-9-7-6-8-10-15)21(29)25(4)12-11-16-17(20(28)24(16,2)3)26(25,5)23(27)31/h6-10,14,16-21,28-29,32H,11-13H2,1-5H3/t14-,16-,17-,18+,19-,20+,21+,25-,26+,27+/m0/s1

InChI Key

JYZLQZMIOKIUOA-CASMLEBLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia micractina	JEOL database	Tian, Y., et al, J. Nat. Prod. 76, 1039 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Cyclobutanol
Ketone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	2.69	ALOGPS
logP	3.68	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	121.92 m³·mol⁻¹	ChemAxon
Polarizability	49.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

30829014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73353433

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tian, Y., et al. (2013). Tian, Y., et al, J. Nat. Prod. 76, 1039 (2013). J. Nat. Prod..

Showing NP-Card for euphoractin M (NP0043441)

MOL for NP0043441 (euphoractin M)

3D MOL for NP0043441 (euphoractin M)

3D SDF for NP0043441 (euphoractin M)

3D-SDF for NP0043441 (euphoractin M)

PDB for NP0043441 (euphoractin M)

3D PDB for NP0043441 (euphoractin M)

SMILES for NP0043441 (euphoractin M)

INCHI for NP0043441 (euphoractin M)

Structure for NP0043441 (euphoractin M)

3D Structure for NP0043441 (euphoractin M)