NP-MRD: Showing NP-Card for methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate (NP0271206)

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Record Information

Version

2.0

Created at

2022-09-08 17:25:22 UTC

Updated at

2022-09-08 17:25:22 UTC

NP-MRD ID

NP0271206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate

Description

Methyl (2E)-4-[(1S,2R,3R,4S)-3-[(2E)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate is found in Miliusa balansae. Based on a literature review very few articles have been published on methyl (2E)-4-[(1S,2R,3R,4S)-3-[(2E)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082219252D          

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M  END

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M  END


  Mrv1652309082219252D          

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M  END
> <DATABASE_ID>
NP0271206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(\OC)=C/C(=O)[C@H]1[C@@H]([C@@H]([C@H]1C1=CC=CC=C1)C(=O)\C=C(\OC)C(=O)OC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O8/c1-33-21(27(31)35-3)15-19(29)25-23(17-11-7-5-8-12-17)26(24(25)18-13-9-6-10-14-18)20(30)16-22(34-2)28(32)36-4/h5-16,23-26H,1-4H3/b21-15+,22-16+/t23-,24-,25-,26-

> <INCHI_KEY>
YOHVJSKQKCWKPJ-JYLRYXHLSA-N

> <FORMULA>
C28H28O8

> <MOLECULAR_WEIGHT>
492.524

> <EXACT_MASS>
492.178417862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
50.84619518271462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E)-4-[(1S,2R,3R,4S)-3-[(2E)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate

> <JCHEM_LOGP>
4.0363178306666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.583822475113053

> <JCHEM_PKA_STRONGEST_BASIC>
-4.702910859366251

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
134.17519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-4-[(1S,2R,3R,4S)-3-[(2E)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.423  -3.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.963  -3.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.733  -2.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.273  -2.065   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.043  -3.399   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.273  -4.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.733  -4.733   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -4.488   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.028   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -6.798   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000  -6.798   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -8.338   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -9.108   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334 -10.648   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -9.108   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -8.338   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334 -10.648   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667 -11.418   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.245  -3.399   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.295  -3.399   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.065  -4.733   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.605  -4.733   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.375  -3.399   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.605  -2.065   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.065  -2.065   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   28                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   10   18   28                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   17    9   29                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35    5   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2E)-4-[(1S,2R,3R,4S)-3-[(2E)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoic acid	Generator

Chemical Formula

C₂₈H₂₈O₈

Average Mass

492.5240 Da

Monoisotopic Mass

492.17842 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C(\OC)=C/C(=O)[C@H]1[C@@H]([C@@H]([C@H]1C1=CC=CC=C1)C(=O)\C=C(\OC)C(=O)OC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H28O8/c1-33-21(27(31)35-3)15-19(29)25-23(17-11-7-5-8-12-17)26(24(25)18-13-9-6-10-14-18)20(30)16-22(34-2)28(32)36-4/h5-16,23-26H,1-4H3/b21-15+,22-16+/t23-,24-,25-,26-

InChI Key

YOHVJSKQKCWKPJ-JYLRYXHLSA-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
Miliusa balansae	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Acryloyl-group
Vinylogous ester
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Enone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

28285056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate (NP0271206)

MOL for NP0271206 (methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate)

3D MOL for NP0271206 (methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate)

3D SDF for NP0271206 (methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate)

3D-SDF for NP0271206 (methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate)

PDB for NP0271206 (methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate)

3D PDB for NP0271206 (methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate)

SMILES for NP0271206 (methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate)

INCHI for NP0271206 (methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate)

Structure for NP0271206 (methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate)

3D Structure for NP0271206 (methyl (2e)-4-[(1s,2r,3r,4s)-3-[(2e)-3,4-dimethoxy-4-oxobut-2-enoyl]-2,4-diphenylcyclobutyl]-2-methoxy-4-oxobut-2-enoate)