NP-MRD: Showing NP-Card for Tenelate A (NP0008265)

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Record Information

Version

2.0

Created at

2020-12-09 05:54:04 UTC

Updated at

2021-07-15 16:59:54 UTC

NP-MRD ID

NP0008265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tenelate A

Provided By

NPAtlas

Description

Tenelate A is also known as tenelic acid a. Tenelate A is found in Talaromyces. Tenelate A was first documented in 2009 (PMID: 19189281). Based on a literature review very few articles have been published on Tenelate A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106083D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106083D          

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 35 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C(OC([H])([H])[H])C(C(=O)OC([H])([H])[H])=C1OC1=C(C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O8/c1-15(2)11-22(34-18(5)29)20-9-10-21(24(26(20)32-7)27(30)33-8)35-25-19(14-17(4)28)12-16(3)13-23(25)31-6/h9-10,12-13,15,22H,11,14H2,1-8H3/t22-/m1/s1

> <INCHI_KEY>
QUXOZKORLWHTBV-UHFFFAOYSA-N

> <FORMULA>
C27H34O8

> <MOLECULAR_WEIGHT>
486.561

> <EXACT_MASS>
486.225368055

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.95655689081305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[(1R)-1-(acetyloxy)-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.986923457

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.411749825143815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.720262305731374

> <JCHEM_POLAR_SURFACE_AREA>
97.36

> <JCHEM_REFRACTIVITY>
131.2102

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(1R)-1-(acetyloxy)-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 33  5  1  0
 18  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 10 39  1  0
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 31 64  1  0
 31 65  1  0
 31 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.785  -0.999   4.759  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.161  -0.301   3.657  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.578  -1.011   2.659  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.640  -2.300   2.789  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.089  -0.472   1.491  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.679  -0.248   0.307  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.986  -0.472   0.358  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.091  -0.487  -0.348  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.005   0.538  -0.413  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.752   1.857   0.249  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.856   2.676  -0.632  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.543   4.065  -0.204  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.380   2.279  -1.657  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.141   0.415  -1.165  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.426  -0.722  -1.886  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.655  -0.915  -2.678  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.501  -1.767  -1.832  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.371  -1.679  -1.102  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.464  -2.693  -1.059  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.520  -3.909  -1.736  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.028   0.178  -0.785  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.376   0.390  -0.807  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.125   0.177   0.313  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.567   0.413   0.494  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414  -0.591  -0.168  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.470  -0.917  -1.570  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.561  -2.051  -1.675  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.276  -1.523  -2.251  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.884   1.730  -0.042  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.353   2.744   0.716  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.674   4.116   0.161  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.560   2.644   1.976  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.432  -0.257   1.457  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.127  -0.485   2.640  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.335   0.452   3.647  0.00  0.00           C+0
HETATM   36  H   UNK     0      -2.691  -1.480   4.347  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.956  -0.294   5.574  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.057  -1.808   5.044  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.226   1.713   1.201  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.712   2.378   0.460  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.834   4.545  -0.938  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.216   4.159   0.834  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.503   4.633  -0.273  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.857   1.249  -1.198  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.130  -1.905  -2.388  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.395  -0.146  -2.305  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.514  -0.889  -3.763  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.693  -2.676  -2.386  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.413  -4.496  -1.521  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.372  -3.817  -2.848  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.632  -4.502  -1.376  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.543   0.346  -1.701  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.840   0.773  -1.690  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.802   0.479   1.566  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.515  -0.450   0.177  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.225  -1.607   0.386  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.860  -0.101  -2.243  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.426  -1.716  -2.246  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.066  -2.963  -2.052  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.901  -2.319  -0.649  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.827  -0.812  -3.002  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.540  -1.996  -1.611  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.623  -2.371  -2.939  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.042   4.220  -0.742  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.473   4.860   0.929  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.751   4.077  -0.137  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.040   1.456   3.303  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.688   0.199   4.526  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.388   0.384   3.998  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   33                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   39   40                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   41   42   43                                             
CONECT   13   11                                                            
CONECT   14    9   15   44                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   45   46   47                                             
CONECT   17   15   18   48                                                  
CONECT   18   17   19    8                                                  
CONECT   19   18   20                                                       
CONECT   20   19   49   50   51                                             
CONECT   21    6   22   52                                                  
CONECT   22   21   23   53                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   29   54                                             
CONECT   25   24   26   55   56                                             
CONECT   26   25   27   28   57                                             
CONECT   27   26   58   59   60                                             
CONECT   28   26   61   62   63                                             
CONECT   29   24   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   64   65   66                                             
CONECT   32   30                                                            
CONECT   33   23   34    5                                                  
CONECT   34   33   35                                                       
CONECT   35   34   67   68   69                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  140    0
END

RDKit          3D

69 70  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  2  0
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  6 21  1  0
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  1 36  1  0
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 31 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Tenelic acid a	Generator
Tenelate b	MeSH
Tenellic acid C	MeSH
Methyl 3-(1-acetoxy-3-methylbutyl)-2-methoxy-6-(2- methoxy-4-methyl-6-(2-oxopropyl)phenoxy)benzoate	MeSH
Methyl 3-[1-(acetyloxy)-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoic acid	Generator

Chemical Formula

C₂₇H₃₄O₈

Average Mass

486.5610 Da

Monoisotopic Mass

486.22537 Da

IUPAC Name

methyl 3-[(1R)-1-(acetyloxy)-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate

Traditional Name

methyl 3-[(1R)-1-(acetyloxy)-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(OC2=C(CC(C)=O)C=C(C)C=C2OC)C=CC(C(CC(C)C)OC(C)=O)=C1OC

InChI Identifier

InChI=1S/C27H34O8/c1-15(2)11-22(34-18(5)29)20-9-10-21(24(26(20)32-7)27(30)33-8)35-25-19(14-17(4)28)12-16(3)13-23(25)31-6/h9-10,12-13,15,22H,11,14H2,1-8H3

InChI Key

QUXOZKORLWHTBV-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Talaromyces	NPAtlas	19189281

Chemical Taxonomy

Classification

Not classified

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	4.37	ALOGPS
logP	4.99	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.41	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	131.21 m³·mol⁻¹	ChemAxon
Polarizability	52.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014184

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28286397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91503630

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu F, Li Q, Yang H, Cai XL, Xia XK, Chen SP, Li MF, She ZG, Lin YC: Structure elucidation of three diphenyl ether derivatives from the mangrove endophytic fungus SBE-14 from the South China Sea. Magn Reson Chem. 2009 May;47(5):453-5. doi: 10.1002/mrc.2405. [PubMed:19189281 ]

Showing NP-Card for Tenelate A (NP0008265)

MOL for NP0008265 (Tenelate A)

3D MOL for NP0008265 (Tenelate A)

3D SDF for NP0008265 (Tenelate A)

3D-SDF for NP0008265 (Tenelate A)

PDB for NP0008265 (Tenelate A)

3D PDB for NP0008265 (Tenelate A)

SMILES for NP0008265 (Tenelate A)

INCHI for NP0008265 (Tenelate A)

Structure for NP0008265 (Tenelate A)

3D Structure for NP0008265 (Tenelate A)