NP-MRD: Showing NP-Card for Mulberrofuran K (NP0139341)

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Record Information

Version

2.0

Created at

2022-06-29 19:50:04 UTC

Updated at

2022-06-29 19:50:04 UTC

NP-MRD ID

NP0139341

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mulberrofuran K

Description

Mulberrofuran K belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Mulberrofuran K is found in Sorocea bonplandii and Sorocea guilleminiana. Mulberrofuran K was first documented in 2004 (PMID: 15159011). Based on a literature review a significant number of articles have been published on Mulberrofuran K (PMID: 35220906) (PMID: 34421444) (PMID: 17948170) (PMID: 30390605) (PMID: 29573719) (PMID: 18837317).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221502D          

 47 55  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306292221502D          

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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -3.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -4.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -4.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -5.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -3.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  4 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 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
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 28 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
 27 33  1  0  0  0  0
 31 34  1  0  0  0  0
 16 35  1  1  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 36 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C[C@@H]2[C@@H]3[C@@H](C1)C1=C(O[C@@]3(OC3=CC(=CC(O)=C23)C2=CC3=C(O2)C=C(O)C=C3)C2=C3OC(C)(C)C=CC3=C(O)C=C2)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H32O8/c1-19-12-26-24-7-6-23(41)18-33(24)45-39(28-8-9-29(42)25-10-11-38(2,3)47-37(25)28)36(26)27(13-19)35-30(43)14-21(16-34(35)46-39)31-15-20-4-5-22(40)17-32(20)44-31/h4-11,13-18,26-27,36,40-43H,12H2,1-3H3/t26-,27-,36-,39+/m0/s1

> <INCHI_KEY>
GOBAQYCCUYZMJY-MXYUXXKOSA-N

> <FORMULA>
C39H32O8

> <MOLECULAR_WEIGHT>
628.677

> <EXACT_MASS>
628.20971799

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
68.32735454590274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,13R,21S)-17-(6-hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
7.933520972999999

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.004795834810881

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.490511033675377

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858801212357643

> <JCHEM_POLAR_SURFACE_AREA>
121.75000000000001

> <JCHEM_REFRACTIVITY>
177.073

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9R,13R,21S)-17-(6-hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.073  -4.764   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.104  -5.908   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.334  -7.242   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.173  -6.922   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.104  -8.575   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.644  -8.575   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.414  -7.242   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.644  -5.908   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.414  -9.909   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.462  -6.876   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.185  -5.624   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   13                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15    9   16                                                       
CONECT   16   15    5   17   35                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22    4   18                                                  
CONECT   24   22                                                            
CONECT   25   20   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   25                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   27                                                       
CONECT   34   31                                                            
CONECT   35   16   36   40                                                  
CONECT   36   35   37   45                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44   36                                                       
CONECT   46   44                                                            
CONECT   47   44                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₃₂O₈

Average Mass

628.6770 Da

Monoisotopic Mass

628.20972 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=C[C@@H]2[C@@H]3[C@@H](C1)C1=C(O[C@@]3(OC3=CC(=CC(O)=C23)C2=CC3=C(O2)C=C(O)C=C3)C2=C3OC(C)(C)C=CC3=C(O)C=C2)C=C(O)C=C1

InChI Identifier

InChI=1S/C39H32O8/c1-19-12-26-24-7-6-23(41)18-33(24)45-39(28-8-9-29(42)25-10-11-38(2,3)47-37(25)28)36(26)27(13-19)35-30(43)14-21(16-34(35)46-39)31-15-20-4-5-22(40)17-32(20)44-31/h4-11,13-18,26-27,36,40-43H,12H2,1-3H3/t26-,27-,36-,39+/m0/s1

InChI Key

GOBAQYCCUYZMJY-MXYUXXKOSA-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
Sorocea bonplandii	LOTUS Database	35616633
Sorocea guilleminiana	LOTUS Database	35616633

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
3-prenylated flavan
4'-prenylated 2-arybenzofuran
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
2,2-dimethyl-1-benzopyran
1-benzopyran
Benzopyran
Chromane
Benzofuran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
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

C00032034

Chemspider ID

34965609

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14334316

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ferrari F, Monache FD: A new phenolic glycoside from Sorocea ilicifolia stem bark. Fitoterapia. 2004 Jun;75(3-4):417-9. doi: 10.1016/j.fitote.2003.12.011. [PubMed:15159011 ]
Joshi BP, Bhandare VV, Patel P, Sharma A, Patel R, Krishnamurthy R: Molecular modelling studies and identification of novel phytochemical inhibitor of DLL3. J Biomol Struct Dyn. 2022 Feb 27:1-21. doi: 10.1080/07391102.2022.2045224. [PubMed:35220906 ]
Dirir AM, Daou M, Yousef AF, Yousef LF: A review of alpha-glucosidase inhibitors from plants as potential candidates for the treatment of type-2 diabetes. Phytochem Rev. 2022;21(4):1049-1079. doi: 10.1007/s11101-021-09773-1. Epub 2021 Aug 16. [PubMed:34421444 ]
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Showing NP-Card for Mulberrofuran K (NP0139341)

MOL for NP0139341 (Mulberrofuran K)

3D MOL for NP0139341 (Mulberrofuran K)

3D SDF for NP0139341 (Mulberrofuran K)

3D-SDF for NP0139341 (Mulberrofuran K)

PDB for NP0139341 (Mulberrofuran K)

3D PDB for NP0139341 (Mulberrofuran K)

SMILES for NP0139341 (Mulberrofuran K)

INCHI for NP0139341 (Mulberrofuran K)

Structure for NP0139341 (Mulberrofuran K)

3D Structure for NP0139341 (Mulberrofuran K)