NP-MRD: Showing NP-Card for methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate (NP0251665)

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Record Information

Version

2.0

Created at

2022-09-07 14:55:28 UTC

Updated at

2022-09-07 14:55:28 UTC

NP-MRD ID

NP0251665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate

Description

Oudemansin L belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring. methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate is found in Favolaschia pustulosa. methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate was first documented in 1996 (PMID: 8926488). Based on a literature review very few articles have been published on Oudemansin L.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216552D          

 34 35  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072216552D          

 34 35  0  0  0  0            999 V2000
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 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\C=C(\C(C)C(OC)\C=C\C1=CC=C2OCC(OC2=C1)C(C)(C)OC(C)(C)C=C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O7/c1-10-26(3,4)34-27(5,6)24-17-32-22-14-12-19(15-23(22)33-24)11-13-21(30-8)18(2)20(16-29-7)25(28)31-9/h10-16,18,21,24H,1,17H2,2-9H3/b13-11+,20-16-

> <INCHI_KEY>
FEXWXCMGNYKWHN-IICJGPAFSA-N

> <FORMULA>
C27H38O7

> <MOLECULAR_WEIGHT>
474.594

> <EXACT_MASS>
474.261753564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.733767598815554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2Z,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate

> <JCHEM_LOGP>
4.891762624999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.777100999754253

> <JCHEM_POLAR_SURFACE_AREA>
72.45

> <JCHEM_REFRACTIVITY>
132.4482

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.437  -4.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.897  -1.746   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770  -4.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.746   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   33                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   32                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   16   33                                                       
CONECT   33   32   13   34                                                  
CONECT   34   33   10                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₇

Average Mass

474.5940 Da

Monoisotopic Mass

474.26175 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO\C=C(\C(C)C(OC)\C=C\C1=CC=C2OCC(OC2=C1)C(C)(C)OC(C)(C)C=C)C(=O)OC

InChI Identifier

InChI=1S/C27H38O7/c1-10-26(3,4)34-27(5,6)24-17-32-22-14-12-19(15-23(22)33-24)11-13-21(30-8)18(2)20(16-29-7)25(28)31-9/h10-16,18,21,24H,1,17H2,2-9H3/b13-11+,20-16-

InChI Key

FEXWXCMGNYKWHN-IICJGPAFSA-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

Species Name	Source	Reference
Favolaschia pustulosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Benzo-1,4-dioxanes

Direct Parent

Benzo-1,4-dioxanes

Alternative Parents

Substituents

Benzo-1,4-dioxane
Styrene
Alkyl aryl ether
Fatty acid ester
Para-dioxin
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Vinylogous ester
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

101713479

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wood KA, Kau DA, Wrigley SK, Beneyto R, Renno DV, Ainsworth AM, Penn J, Hill D, Killacky J, Depledge P: Novel beta-methoxyacrylates of the 9-methoxystrobilurin and oudesmansin classes produced by the basidiomycete Favolaschia pustulosa. J Nat Prod. 1996 Jul;59(7):646-9. doi: 10.1021/np960325m. [PubMed:8926488 ]
LOTUS database [Link]

Showing NP-Card for methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate (NP0251665)

MOL for NP0251665 (methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate)

3D MOL for NP0251665 (methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate)

3D SDF for NP0251665 (methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate)

3D-SDF for NP0251665 (methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate)

PDB for NP0251665 (methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate)

3D PDB for NP0251665 (methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate)

SMILES for NP0251665 (methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate)

INCHI for NP0251665 (methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate)

Structure for NP0251665 (methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate)

3D Structure for NP0251665 (methyl (2z,5e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-(3-{2-[(2-methylbut-3-en-2-yl)oxy]propan-2-yl}-2,3-dihydro-1,4-benzodioxin-6-yl)hex-5-enoate)