NP-MRD: Showing NP-Card for (1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol (NP0256644)

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Record Information

Version

2.0

Created at

2022-09-07 21:32:25 UTC

Updated at

2022-09-07 21:32:25 UTC

NP-MRD ID

NP0256644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol

Description

Mulberrofuran G, also known as albanol a, belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol is found in Morus alba and Morus lhou. (1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol was first documented in 2017 (PMID: 28093699). Based on a literature review a significant number of articles have been published on Mulberrofuran G (PMID: 34909058) (PMID: 34829035) (PMID: 30822142) (PMID: 30390605) (PMID: 31835621) (PMID: 30103164).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223322D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072223322D          

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    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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   -2.4750    0.0000 C   0  0  1  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  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 42 40  1  1  0  0  0
  4 42  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C[C@@H]2[C@@H]3C(C1)C1=CC=C(O)C=C1O[C@@]3(OC1=CC(=CC(O)=C21)C1=CC2=CC=C(O)C=C2O1)C1=CC=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23?,24-,33-,34+/m0/s1

> <INCHI_KEY>
MJJWBJFYYRAYKU-RKVAXOFUSA-N

> <FORMULA>
C34H26O8

> <MOLECULAR_WEIGHT>
562.574

> <EXACT_MASS>
562.162767797

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
60.02059290083182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol

> <JCHEM_LOGP>
6.729332249333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.816654337710142

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.337720381682038

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862378751844127

> <JCHEM_POLAR_SURFACE_AREA>
132.75

> <JCHEM_REFRACTIVITY>
154.66049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol

> <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       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.073  -2.936   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.104  -1.792   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.644  -1.792   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.414  -0.458   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.644   0.875   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.414   2.209   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.104   0.875   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.334  -0.458   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.173  -0.778   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18   10                                                       
CONECT   20    9   21                                                       
CONECT   21   20    5   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32   42                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24   31                                                  
CONECT   31   30                                                            
CONECT   32   23   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   33   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40    2                                                       
CONECT   42   40    4   23                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

View in JSmol

Synonyms

Value	Source
Albanol a	MeSH

Chemical Formula

C₃₄H₂₆O₈

Average Mass

562.5740 Da

Monoisotopic Mass

562.16277 Da

IUPAC Name

(1S,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol

Traditional Name

(1S,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol

CAS Registry Number

Not Available

SMILES

CC1=C[C@@H]2[C@@H]3C(C1)C1=CC=C(O)C=C1O[C@@]3(OC1=CC(=CC(O)=C21)C1=CC2=CC=C(O)C=C2O1)C1=CC=C(O)C=C1O

InChI Identifier

InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23?,24-,33-,34+/m0/s1

InChI Key

MJJWBJFYYRAYKU-RKVAXOFUSA-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
Morus alba	LOTUS Database	35616633
Morus lhou	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
1-benzopyran
Benzopyran
Chromane
Benzofuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
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
logP	6.73	ChemAxon
pKa (Strongest Acidic)	8.34	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	154.66 m³·mol⁻¹	ChemAxon
Polarizability	60.02 Å³	ChemAxon
Number of Rings	8	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

C00002392

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mulberrofuran G

METLIN ID

Not Available

PubChem Compound

118701648

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Alamri MA, Altharawi A, Alabbas AB, Alossaimi MA, Alqahtani SM: Structure-based virtual screening and molecular dynamics of phytochemicals derived from Saudi medicinal plants to identify potential COVID-19 therapeutics. Arab J Chem. 2020 Sep;13(9):7224-7234. doi: 10.1016/j.arabjc.2020.08.004. Epub 2020 Aug 9. [PubMed:34909058 ]
Vesely O, Marsik P, Jarosova V, Doskocil I, Smejkal K, Kloucek P, Havlik J: Metabolism of Selected 2-Arylbenzofurans in a Colon In Vitro Model System. Foods. 2021 Nov 10;10(11):2754. doi: 10.3390/foods10112754. [PubMed:34829035 ]
Abdel Bar FM, Abbas GM, Gohar AA, Lahloub MI: Antiproliferative activity of stilbene derivatives and other constituents from the stem bark of Morus nigra L. Nat Prod Res. 2020 Dec;34(24):3506-3513. doi: 10.1080/14786419.2019.1573236. Epub 2019 Mar 1. [PubMed:30822142 ]
Xia CL, Tang GH, Guo YQ, Xu YK, Huang ZS, Yin S: Mulberry Diels-Alder-type adducts from Morus alba as multi-targeted agents for Alzheimer's disease. Phytochemistry. 2019 Jan;157:82-91. doi: 10.1016/j.phytochem.2018.10.028. Epub 2018 Nov 1. [PubMed:30390605 ]
Paudel P, Park SE, Seong SH, Jung HA, Choi JS: Novel Diels-Alder Type Adducts from Morus alba Root Bark Targeting Human Monoamine Oxidase and Dopaminergic Receptors for the Management of Neurodegenerative Diseases. Int J Mol Sci. 2019 Dec 10;20(24):6232. doi: 10.3390/ijms20246232. [PubMed:31835621 ]
Ha MT, Seong SH, Nguyen TD, Cho WK, Ah KJ, Ma JY, Woo MH, Choi JS, Min BS: Chalcone derivatives from the root bark of Morus alba L. act as inhibitors of PTP1B and alpha-glucosidase. Phytochemistry. 2018 Nov;155:114-125. doi: 10.1016/j.phytochem.2018.08.001. Epub 2018 Aug 10. [PubMed:30103164 ]
Koirala P, Seong SH, Zhou Y, Shrestha S, Jung HA, Choi JS: Structure(-)Activity Relationship of the Tyrosinase Inhibitors Kuwanon G, Mulberrofuran G, and Albanol B from Morus Species: A Kinetics and Molecular Docking Study. Molecules. 2018 Jun 11;23(6):1413. doi: 10.3390/molecules23061413. [PubMed:29891812 ]
Paudel P, Yu T, Seong SH, Kuk EB, Jung HA, Choi JS: Protein Tyrosine Phosphatase 1B Inhibition and Glucose Uptake Potentials of Mulberrofuran G, Albanol B, and Kuwanon G from Root Bark of Morus alba L. in Insulin-Resistant HepG2 Cells: An In Vitro and In Silico Study. Int J Mol Sci. 2018 May 22;19(5):1542. doi: 10.3390/ijms19051542. [PubMed:29786669 ]
Li M, Wu X, Wang X, Shen T, Ren D: Two novel compounds from the root bark of Morus alba L. Nat Prod Res. 2018 Jan;32(1):36-42. doi: 10.1080/14786419.2017.1327862. Epub 2017 May 19. [PubMed:28521570 ]
Kuk EB, Jo AR, Oh SI, Sohn HS, Seong SH, Roy A, Choi JS, Jung HA: Anti-Alzheimer's disease activity of compounds from the root bark of Morus alba L. Arch Pharm Res. 2017 Mar;40(3):338-349. doi: 10.1007/s12272-017-0891-4. Epub 2017 Jan 16. [PubMed:28093699 ]
LOTUS database [Link]

Showing NP-Card for (1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol (NP0256644)

MOL for NP0256644 ((1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol)

3D MOL for NP0256644 ((1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol)

3D SDF for NP0256644 ((1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol)

3D-SDF for NP0256644 ((1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol)

PDB for NP0256644 ((1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol)

3D PDB for NP0256644 ((1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol)

SMILES for NP0256644 ((1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol)

INCHI for NP0256644 ((1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol)

Structure for NP0256644 ((1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol)

3D Structure for NP0256644 ((1s,13r,21s)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,11,14,16,18-heptaene-5,15-diol)