NP-MRD: Showing NP-Card for 3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate (NP0195569)

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Record Information

Version

2.0

Created at

2022-09-04 13:27:23 UTC

Updated at

2022-09-04 13:27:23 UTC

NP-MRD ID

NP0195569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate

Description

3-[4-(Acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate is found in Pinus taeda. Based on a literature review very few articles have been published on 3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215272D          

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M  END

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  Mrv1652309042215272D          

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 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  5 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0195569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC(COC(C)=O)C2=CC(C=CCOC(C)=O)=CC(OC)=C2OC(C)=O)=CC=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O10/c1-17(29)35-11-7-8-21-13-24(28(38-20(4)32)27(15-21)34-6)23(16-36-18(2)30)12-22-9-10-25(37-19(3)31)26(14-22)33-5/h7-10,13-15,23H,11-12,16H2,1-6H3

> <INCHI_KEY>
FTTCPOACFSLRHT-UHFFFAOYSA-N

> <FORMULA>
C28H32O10

> <MOLECULAR_WEIGHT>
528.554

> <EXACT_MASS>
528.19954723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.255820006270746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate

> <JCHEM_LOGP>
3.0618988616666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.598201421099279

> <JCHEM_POLAR_SURFACE_AREA>
123.66000000000003

> <JCHEM_REFRACTIVITY>
137.4252

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   13   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    5   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    3   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Value	Source
3-[4-(Acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₂O₁₀

Average Mass

528.5540 Da

Monoisotopic Mass

528.19955 Da

IUPAC Name

3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate

Traditional Name

3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(CC(COC(C)=O)C2=CC(C=CCOC(C)=O)=CC(OC)=C2OC(C)=O)=CC=C1OC(C)=O

InChI Identifier

InChI=1S/C28H32O10/c1-17(29)35-11-7-8-21-13-24(28(38-20(4)32)27(15-21)34-6)23(16-36-18(2)30)12-22-9-10-25(37-19(3)31)26(14-22)33-5/h7-10,13-15,23H,11-12,16H2,1-6H3

InChI Key

FTTCPOACFSLRHT-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, 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
Pinus taeda	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Tetracarboxylic acid or derivatives
Phenol ester
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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
logP	3.06	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	123.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	137.43 m³·mol⁻¹	ChemAxon
Polarizability	54.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

162975071

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate (NP0195569)

MOL for NP0195569 (3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate)

3D MOL for NP0195569 (3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate)

3D SDF for NP0195569 (3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate)

3D-SDF for NP0195569 (3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate)

PDB for NP0195569 (3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate)

3D PDB for NP0195569 (3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate)

SMILES for NP0195569 (3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate)

INCHI for NP0195569 (3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate)

Structure for NP0195569 (3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate)

3D Structure for NP0195569 (3-[4-(acetyloxy)-3-[1-(acetyloxy)-3-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]-5-methoxyphenyl]prop-2-en-1-yl acetate)