NP-MRD: Showing NP-Card for 2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol (NP0240213)

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Record Information

Version

2.0

Created at

2022-09-06 23:57:52 UTC

Updated at

2022-09-06 23:57:52 UTC

NP-MRD ID

NP0240213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol

Description

CHEMBL510604 belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan. 2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol is found in Dalbergia cochinchinensis. Based on a literature review very few articles have been published on CHEMBL510604.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201572D          

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M  END

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  Mrv1652309072201572D          

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 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  7 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
  3 38  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2C(OC(CC3=CC(OC)=C(OC)C=C3OC\C=C\C3=CC=CC=C3)=C2C2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H30O6/c1-35-29-21-28-25(19-26(29)34)33(23-14-8-5-9-15-23)32(39-28)18-24-17-30(36-2)31(37-3)20-27(24)38-16-10-13-22-11-6-4-7-12-22/h4-15,17,19-21,34H,16,18H2,1-3H3/b13-10+

> <INCHI_KEY>
LFTCBGSFKCHMJG-JLHYYAGUSA-N

> <FORMULA>
C33H30O6

> <MOLECULAR_WEIGHT>
522.597

> <EXACT_MASS>
522.204238686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.821866797451946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dimethoxy-2-{[(2E)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol

> <JCHEM_LOGP>
7.0356206756666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.151432787886522

> <JCHEM_PKA_STRONGEST_BASIC>
-2.778147142662346

> <JCHEM_POLAR_SURFACE_AREA>
70.29

> <JCHEM_REFRACTIVITY>
152.56889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dimethoxy-2-{[(2E)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol

> <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       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.713   0.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.483  -1.158   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.713  -2.492   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.483  -3.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.023  -1.158   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.793  -2.492   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.333  -2.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.793   0.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.793   2.843   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.333   2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.103   4.177   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.643   4.177   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.413   5.510   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.953   5.510   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.723   6.844   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.953   8.178   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.413   8.178   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.643   6.844   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.250   5.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.726   7.338   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.696   8.483   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.189   8.162   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.287   6.698   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17    9   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29    7   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   29    5   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37    3   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₀O₆

Average Mass

522.5970 Da

Monoisotopic Mass

522.20424 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(OC(CC3=CC(OC)=C(OC)C=C3OC\C=C\C3=CC=CC=C3)=C2C2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C33H30O6/c1-35-29-21-28-25(19-26(29)34)33(23-14-8-5-9-15-23)32(39-28)18-24-17-30(36-2)31(37-3)20-27(24)38-16-10-13-22-11-6-4-7-12-22/h4-15,17,19-21,34H,16,18H2,1-3H3/b13-10+

InChI Key

LFTCBGSFKCHMJG-JLHYYAGUSA-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
Dalbergia cochinchinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Phenylbenzofurans

Direct Parent

Phenylbenzofurans

Alternative Parents

Substituents

Phenylbenzofuran
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Ether
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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

8205292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10029721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol (NP0240213)

MOL for NP0240213 (2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol)

3D MOL for NP0240213 (2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol)

3D SDF for NP0240213 (2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol)

3D-SDF for NP0240213 (2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol)

PDB for NP0240213 (2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol)

3D PDB for NP0240213 (2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol)

SMILES for NP0240213 (2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol)

INCHI for NP0240213 (2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol)

Structure for NP0240213 (2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol)

3D Structure for NP0240213 (2-[(4,5-dimethoxy-2-{[(2e)-3-phenylprop-2-en-1-yl]oxy}phenyl)methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol)