NP-MRD: Showing NP-Card for Mulberrofuran W (NP0025489)

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Record Information

Version

1.0

Created at

2021-06-19 17:36:10 UTC

Updated at

2021-06-29 23:50:29 UTC

NP-MRD ID

NP0025489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mulberrofuran W

Provided By

JEOL Database JEOL Logo

Description

5-(6-Hydroxy-1-benzofuran-2-yl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Mulberrofuran W is found in Morus australis, Morus bombycis and Morus mongolica. It was first documented in 2001 (Shi, Y.-Q., et al.). Based on a literature review very few articles have been published on 5-(6-hydroxy-1-benzofuran-2-yl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119363D          

 67 69  0  0  0  0            999 V2000
    3.9215    2.3494   -4.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 67 69  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119363D          

 67 69  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0025489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C(O2)C2=C(C(O[H])=C([H])C(O[H])=C2[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O4/c1-19(2)7-5-8-20(3)9-6-10-21(4)11-14-25-26(16-24(31)17-27(25)32)29-15-22-12-13-23(30)18-28(22)33-29/h7,9,11-13,15-18,30-32H,5-6,8,10,14H2,1-4H3/b20-9+,21-11+

> <INCHI_KEY>
YUFBSQFJPYHMTK-SICDNOCMSA-N

> <FORMULA>
C29H34O4

> <MOLECULAR_WEIGHT>
446.587

> <EXACT_MASS>
446.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.804764440950166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(6-hydroxy-1-benzofuran-2-yl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
7.12

> <JCHEM_LOGP>
7.8368952866666675

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.226204210231074

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.561334251920735

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8715204404720347

> <JCHEM_POLAR_SURFACE_AREA>
73.83

> <JCHEM_REFRACTIVITY>
137.7035

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(6-hydroxy-1-benzofuran-2-yl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 69  0  0  0  0  0  0  0  0999 V2000
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 11 51  1  0
 11 52  1  0
 13 53  1  0
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  8 47  1  0
 30 66  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.922   2.349  -4.474  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.749   1.597  -3.900  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.111   2.266  -2.712  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.335   0.440  -4.453  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.204  -0.440  -3.990  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.084  -0.172  -4.781  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.321  -0.977  -4.401  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.565  -0.493  -5.105  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.304  -2.011  -3.535  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.472  -2.831  -3.050  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.436  -3.087  -1.533  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.468  -1.838  -0.661  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.715  -1.004  -0.789  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.431  -1.567   0.159  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.264  -0.421   1.125  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.988  -0.899   2.541  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.051  -1.361   3.346  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.334  -1.476   2.882  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.869  -1.731   4.677  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.599  -1.670   5.223  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.362  -2.024   6.518  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.480  -1.250   4.457  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.310  -0.865   3.112  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.506  -0.434   2.391  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.596   0.342   2.739  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.465   0.361   1.619  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.707   0.947   1.320  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.262   0.730   0.052  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.593  -0.045  -0.893  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.181  -0.184  -2.118  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.366  -0.653  -0.621  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.845  -0.419   0.649  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.666  -0.912   1.122  0.00  0.00           O+0
HETATM   34  H   UNK     0       4.365   1.835  -5.333  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.608   3.344  -4.807  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.704   2.466  -3.717  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.832   2.357  -1.895  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.238   1.732  -2.329  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.776   3.272  -2.986  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.856   0.070  -5.336  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.024  -0.317  -2.917  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.522  -1.481  -4.128  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.114  -0.338  -5.849  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.334   0.893  -4.670  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.374  -0.391  -6.179  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.861   0.487  -4.714  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.417  -1.169  -5.005  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.357  -2.319  -3.096  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.438  -3.801  -3.560  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.433  -2.377  -3.308  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.550  -3.692  -1.301  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.297  -3.713  -1.264  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.602  -1.631  -0.646  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.776  -0.197  -0.057  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.771  -0.547  -1.782  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.575  -2.244   0.146  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.142   0.232   1.155  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.466   0.235   0.761  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.298  -1.596   1.918  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.722  -2.066   5.257  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.203  -2.299   6.921  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.466  -1.235   4.917  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.745   0.835   3.689  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.229   1.558   2.051  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.219   1.180  -0.203  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.508  -0.507  -2.742  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.838  -1.269  -1.335  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    5    2   40                                                  
CONECT    5    6    4   41   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    9    6    8                                                  
CONECT    8    7   45   46   47                                             
CONECT    9   10    7   48                                                  
CONECT   10   11    9   49   50                                             
CONECT   11   12   10   51   52                                             
CONECT   12   14   11   13                                                  
CONECT   13   12   53   54   55                                             
CONECT   14   15   12   56                                                  
CONECT   15   16   14   57   58                                             
CONECT   16   15   23   17                                                  
CONECT   17   18   16   19                                                  
CONECT   18   17   59                                                       
CONECT   19   17   20   60                                                  
CONECT   20   21   19   22                                                  
CONECT   21   20   61                                                       
CONECT   22   20   23   62                                                  
CONECT   23   16   22   24                                                  
CONECT   24   25   33   23                                                  
CONECT   25   26   24   63                                                  
CONECT   26   25   32   27                                                  
CONECT   27   28   26   64                                                  
CONECT   28   27   29   65                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29   66                                                       
CONECT   31   32   29   67                                                  
CONECT   32   31   33   26                                                  
CONECT   33   24   32                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
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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 30 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₄

Average Mass

446.5870 Da

Monoisotopic Mass

446.24571 Da

IUPAC Name

5-(6-hydroxy-1-benzofuran-2-yl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol

Traditional Name

5-(6-hydroxy-1-benzofuran-2-yl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C(O2)C2=C(C(O[H])=C([H])C(O[H])=C2[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C29H34O4/c1-19(2)7-5-8-20(3)9-6-10-21(4)11-14-25-26(16-24(31)17-27(25)32)29-15-22-12-13-23(30)18-28(22)33-29/h7,9,11-13,15-18,30-32H,5-6,8,10,14H2,1-4H3/b20-9+,21-11+

InChI Key

YUFBSQFJPYHMTK-SICDNOCMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Morus australis	LOTUS Database	35616633
Morus bombycis	LOTUS Database	35616633
Morus mongolica	JEOL database	Shi, Y.-Q., et al, J. Nat. Prod. 64, 181 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2-phenylbenzofuran
Phenylbenzofuran
Farsesane sesquiterpenoid
Sesquiterpenoid
Benzofuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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
logP	7.12	ALOGPS
logP	7.84	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.7 m³·mol⁻¹	ChemAxon
Polarizability	51.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00019236

Chemspider ID

8774880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10599507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shi, Y.-Q., et al. (2001). Shi, Y.-Q., et al, J. Nat. Prod. 64, 181 (2001). J. Nat. Prod..

Showing NP-Card for Mulberrofuran W (NP0025489)

MOL for NP0025489 (Mulberrofuran W)

3D MOL for NP0025489 (Mulberrofuran W)

3D SDF for NP0025489 (Mulberrofuran W)

3D-SDF for NP0025489 (Mulberrofuran W)

PDB for NP0025489 (Mulberrofuran W)

3D PDB for NP0025489 (Mulberrofuran W)

SMILES for NP0025489 (Mulberrofuran W)

INCHI for NP0025489 (Mulberrofuran W)

Structure for NP0025489 (Mulberrofuran W)

3D Structure for NP0025489 (Mulberrofuran W)