NP-MRD: Showing NP-Card for Strobilurin O (NP0003293)

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Record Information

Version

1.0

Created at

2020-12-09 00:32:48 UTC

Updated at

2021-07-15 16:46:02 UTC

NP-MRD ID

NP0003293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Strobilurin O

Provided By

NPAtlas

Description

Strobilurin O is found in Mycena galericulata. It was first documented in 2000 (PMID: 10819302). Based on a literature review very few articles have been published on methyl (2E,3Z)-6-(3-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (PMID: 32357564) (PMID: 32239770) (PMID: 29990742) (PMID: 28762560).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

 67 69  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117463D          

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 32 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(OC([H])([H])[H])=C(/C(=O)OC([H])([H])[H])\C(=C(\[H])/C(/[H])=C(\[H])C1=C([H])C([H])=C2OC([H])([H])[C@]([H])(OC([H])([H])[C@@]3([H])OC3(C([H])([H])[H])C([H])([H])[H])C(OC2=C1[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O7/c1-17(19(14-28-6)24(27)29-7)9-8-10-18-11-12-20-21(13-18)32-25(2,3)22(15-30-20)31-16-23-26(4,5)33-23/h8-14,22-23H,15-16H2,1-7H3/b10-8+,17-9-,19-14+/t22-,23+/m0/s1

> <INCHI_KEY>
GQNXUZDKRRAAIW-LTPVFVFHSA-N

> <FORMULA>
C26H34O7

> <MOLECULAR_WEIGHT>
458.551

> <EXACT_MASS>
458.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.647462110141426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E,3Z,5E)-6-[(3S)-3-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.105930772000001

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.79351202593029

> <JCHEM_POLAR_SURFACE_AREA>
75.75000000000001

> <JCHEM_REFRACTIVITY>
126.69050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,3Z,5E)-6-[(3S)-3-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4,4-dimethyl-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 69  0  0  0  0  0  0  0  0999 V2000
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 31 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  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       5.415  -3.712   0.599  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.125  -3.089  -0.647  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.274  -2.181  -1.118  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.292  -1.266  -0.354  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.680  -0.604  -1.266  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.099  -1.284  -2.116  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.066   0.582  -0.885  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.186   1.264  -1.569  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.313  -0.194   0.542  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.507   0.147   1.410  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.151   0.409   0.856  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.897   0.000   0.302  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.739   0.594   0.629  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.460   0.221   0.093  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.256  -0.757  -0.851  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.014  -1.054  -1.369  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.102  -0.349  -0.924  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.885   0.638   0.038  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.345   0.937   0.548  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.936   1.398   0.555  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.302   1.013   0.655  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.334  -0.270   1.504  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.947   2.074   1.520  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.050   0.868  -0.599  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.690   2.026  -1.031  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.034   1.906  -1.264  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.894   1.504  -0.116  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.252   1.437  -0.451  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.639   0.260  -0.006  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.531  -0.882  -0.980  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.077  -0.182   1.400  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.305   0.314  -1.800  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.349  -0.683  -1.484  0.00  0.00           O+0
HETATM   34  H   UNK     0       6.316  -4.342   0.580  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.515  -4.321   0.833  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.553  -2.985   1.417  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.673  -2.667  -1.966  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.098   1.000  -1.021  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.966   2.339  -1.536  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.270   0.834  -2.580  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.064   0.548   2.382  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.283   0.711   1.029  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.885  -0.877   1.773  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.196   1.224   1.557  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.845  -0.790  -0.411  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.857   1.398   1.351  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.094  -1.327  -1.222  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.154  -1.832  -2.115  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.502   1.691   1.281  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.973  -1.067   0.833  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.562  -0.142   2.288  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.346  -0.476   1.867  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.343   2.893   0.893  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.759   1.628   2.158  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.185   2.531   2.211  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.873   0.104  -0.447  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.213   1.225  -2.154  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.374   2.919  -1.637  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.702   2.071   0.839  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.675  -0.809  -1.684  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.461  -0.965  -1.601  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.467  -1.833  -0.423  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.519  -1.113   1.634  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.181  -0.440   1.319  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.981   0.613   2.142  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.775   1.192  -2.251  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.038  -0.019  -2.563  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7   38   39   40                                             
CONECT    9    4   10   11                                                  
CONECT   10    9   41   42   43                                             
CONECT   11    9   12   44                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   47                                                  
CONECT   16   15   17   48                                                  
CONECT   17   16   18   33                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14   49                                                  
CONECT   20   18   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21   50   51   52                                             
CONECT   23   21   53   54   55                                             
CONECT   24   21   25   32   56                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   57   58                                             
CONECT   27   26   28   29   59                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31   27                                             
CONECT   30   29   60   61   62                                             
CONECT   31   29   63   64   65                                             
CONECT   32   24   33   66   67                                             
CONECT   33   32   17                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   19                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

RDKit          3D

67 69  0  0  0  0  0  0  0  0999 V2000
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  1 34  1  0
  1 35  1  0
  1 36  1  0
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  8 38  1  0
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 32 66  1  0
 32 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (2E,3Z)-6-(3-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoic acid	Generator

Chemical Formula

C₂₆H₃₄O₇

Average Mass

458.5510 Da

Monoisotopic Mass

458.23045 Da

IUPAC Name

methyl (2E,3Z,5E)-6-[(3S)-3-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

Traditional Name

methyl (2E,3Z,5E)-6-[(3S)-3-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4,4-dimethyl-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

CAS Registry Number

Not Available

SMILES

CO\C=C(\C(=O)OC)/C(/C)=C\C=C\C1=CC2=C(OCC(OC[C@H]3OC3(C)C)C(C)(C)O2)C=C1

InChI Identifier

InChI=1S/C26H34O7/c1-17(19(14-28-6)24(27)29-7)9-8-10-18-11-12-20-21(13-18)32-25(2,3)22(15-30-20)31-16-23-26(4,5)33-23/h8-14,22-23H,15-16H2,1-7H3/b10-8+,17-9-,19-14+/t22?,23-/m1/s1

InChI Key

GQNXUZDKRRAAIW-LTPVFVFHSA-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
Mycena galericulata	NPAtlas	10819302

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	5.12	ALOGPS
logP	4.11	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	75.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.69 m³·mol⁻¹	ChemAxon
Polarizability	51.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014796

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587221

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hosokawa N, Momose I, Sekizawa R, Naganawa H, Iinuma H, Takeuchi T, Matsui S: New strobilurins O and P from a mushroom. J Antibiot (Tokyo). 2000 Mar;53(3):297-300. doi: 10.7164/antibiotics.53.297. [PubMed:10819302 ]
Feng Y, Zhang W, Pang S, Lin Z, Zhang Y, Huang Y, Bhatt P, Chen S: Kinetics and New Mechanism of Azoxystrobin Biodegradation by an Ochrobactrum anthropi Strain SH14. Microorganisms. 2020 Apr 26;8(5). pii: microorganisms8050625. doi: 10.3390/microorganisms8050625. [PubMed:32357564 ]
Nicodemo D, Mingatto FE, De Jong D, Bizerra PFV, Tavares MA, Bellini WC, Vicente EF, de Carvalho A: Mitochondrial Respiratory Inhibition Promoted by Pyraclostrobin in Fungi is Also Observed in Honey Bees. Environ Toxicol Chem. 2020 May;39(6):1267-1272. doi: 10.1002/etc.4719. [PubMed:32239770 ]
Wachowska U, Irzykowski W, Jedryczka M: Agrochemicals: Effect on genetic resistance in yeasts colonizing winter wheat kernels. Ecotoxicol Environ Saf. 2018 Oct 30;162:77-84. doi: 10.1016/j.ecoenv.2018.06.042. Epub 2018 Jun 30. [PubMed:29990742 ]
Mainero Rocca L, Cecca J, L'Episcopo N, Fabrizi G: Ambient mass spectrometry: Direct analysis of dimethoate, tebuconazole, and trifloxystrobin on olive and vine leaves by desorption electrospray ionization interface. J Mass Spectrom. 2017 Nov;52(11):709-719. doi: 10.1002/jms.3978. [PubMed:28762560 ]

Showing NP-Card for Strobilurin O (NP0003293)

MOL for NP0003293 (Strobilurin O)

3D MOL for NP0003293 (Strobilurin O)

3D SDF for NP0003293 (Strobilurin O)

3D-SDF for NP0003293 (Strobilurin O)

PDB for NP0003293 (Strobilurin O)

3D PDB for NP0003293 (Strobilurin O)

SMILES for NP0003293 (Strobilurin O)

INCHI for NP0003293 (Strobilurin O)

Structure for NP0003293 (Strobilurin O)

3D Structure for NP0003293 (Strobilurin O)