NP-MRD: Showing NP-Card for Mulberrofuran H (NP0141223)

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Record Information

Version

1.0

Created at

2022-06-29 22:18:24 UTC

Updated at

2022-06-29 22:18:25 UTC

NP-MRD ID

NP0141223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mulberrofuran H

Description

Mulberrofuran H belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Mulberrofuran H is found in Morus alba, Morus lhou and Morus mongolica. It was first documented in 2006 (PMID: 16450296). Based on a literature review a significant number of articles have been published on Mulberrofuran H (PMID: 35868852) (PMID: 31395821) (PMID: 31787394) (PMID: 24901948).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200182D          

 33 38  0  0  1  0            999 V2000
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    3.0418    0.9773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4461    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    3.0231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1846    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8562    3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269    2.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1058    4.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0568    3.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  0  0  0  0
M  END

     RDKit          3D

 55 60  0  0  0  0  0  0  0  0999 V2000
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   -3.7127   -1.1828    0.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.5218    0.1503    2.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306302200182D          

 33 38  0  0  1  0            999 V2000
    3.3021    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    0.9773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4461    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    3.0231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1846    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    3.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    1.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562    3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269    2.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1058    4.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5470    3.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9991    3.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8346    5.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2189    1.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0550    2.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  6  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12C[C@H](CC(=C1)C1=C(O)C=C(C=C1O)C1=CC3=C(O1)C=C(O)C=C3)C1=C(O2)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O6/c1-27-12-16(20-5-4-19(29)11-25(20)33-27)6-17(13-27)26-21(30)7-15(8-22(26)31)23-9-14-2-3-18(28)10-24(14)32-23/h2-5,7-11,13,16,28-31H,6,12H2,1H3/t16-,27-/m0/s1

> <INCHI_KEY>
ZVTKGVROAGDVCH-OQRWROFFSA-N

> <FORMULA>
C27H22O6

> <MOLECULAR_WEIGHT>
442.467

> <EXACT_MASS>
442.141638428

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       6.164   0.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.678   1.824   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.566   3.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.409   5.643   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.945   5.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.953   4.368   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.842   2.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.414   4.854   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.724   6.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.185   6.848   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.337   5.826   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.027   4.317   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.565   3.831   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.256   2.323   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.798   6.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.050   5.415   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.290   6.328   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.804   7.790   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.264   7.779   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.827   8.941   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.335   8.631   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.821   7.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.798   6.018   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.358   9.783   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.573   7.385   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.244   4.635   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.134   3.099   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.142   1.935   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.749   2.427   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.473   3.290   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.584   4.826   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.969   5.499   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.912   2.618   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   28                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   13                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   11   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   17                                                       
CONECT   24   21                                                            
CONECT   25    9                                                            
CONECT   26    4   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27    2                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   26                                                       
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₂O₆

Average Mass

442.4670 Da

Monoisotopic Mass

442.14164 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@]12C[C@H](CC(=C1)C1=C(O)C=C(C=C1O)C1=CC3=C(O1)C=C(O)C=C3)C1=C(O2)C=C(O)C=C1

InChI Identifier

InChI=1S/C27H22O6/c1-27-12-16(20-5-4-19(29)11-25(20)33-27)6-17(13-27)26-21(30)7-15(8-22(26)31)23-9-14-2-3-18(28)10-24(14)32-23/h2-5,7-11,13,16,28-31H,6,12H2,1H3/t16-,27-/m0/s1

InChI Key

ZVTKGVROAGDVCH-OQRWROFFSA-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
Morus mongolica	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
4'-prenylated 2-arybenzofuran
2-phenylbenzofuran
Phenylbenzofuran
Chromane
Benzopyran
1-benzopyran
Benzofuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen 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

16738179

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20056162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Roland D, Powell C, Lloyd A, Trubey R, Tume L, Sefton G, Huang C, Taiyari K, Strange H, Jacob N, Thomas-Jones E, Hood K, Allen D: Paediatric early warning systems: not a simple answer to a complex question. Arch Dis Child. 2022 Jul 22. pii: archdischild-2022-323951. doi: 10.1136/archdischild-2022-323951. [PubMed:35868852 ]
Shrestha S, Seong SH, Park SG, Min BS, Jung HA, Choi JS: Insight into the PTP1B Inhibitory Activity of Arylbenzofurans: An In Vitro and In Silico Study. Molecules. 2019 Aug 9;24(16):2893. doi: 10.3390/molecules24162893. [PubMed:31395821 ]
Paudel P, Seong SH, Wagle A, Min BS, Jung HA, Choi JS: Antioxidant and anti-browning property of 2-arylbenzofuran derivatives from Morus alba Linn root bark. Food Chem. 2020 Mar 30;309:125739. doi: 10.1016/j.foodchem.2019.125739. Epub 2019 Nov 20. [PubMed:31787394 ]
Zelova H, Hanakova Z, Cermakova Z, Smejkal K, Dall Acqua S, Babula P, Cvacka J, Hosek J: Evaluation of anti-inflammatory activity of prenylated substances isolated from Morus alba and Morus nigra. J Nat Prod. 2014 Jun 27;77(6):1297-303. doi: 10.1021/np401025f. Epub 2014 Jun 5. [PubMed:24901948 ]
Kang J, Chen RY, Yu DQ: Five new diels-alder type adducts from the stem and root bark of Morus mongolica. Planta Med. 2006 Jan;72(1):52-9. doi: 10.1055/s-2005-873190. [PubMed:16450296 ]

Showing NP-Card for Mulberrofuran H (NP0141223)

MOL for NP0141223 (Mulberrofuran H)

3D MOL for NP0141223 (Mulberrofuran H)

3D SDF for NP0141223 (Mulberrofuran H)

3D-SDF for NP0141223 (Mulberrofuran H)

PDB for NP0141223 (Mulberrofuran H)

3D PDB for NP0141223 (Mulberrofuran H)

SMILES for NP0141223 (Mulberrofuran H)

INCHI for NP0141223 (Mulberrofuran H)

Structure for NP0141223 (Mulberrofuran H)

3D Structure for NP0141223 (Mulberrofuran H)