NP-MRD: Showing NP-Card for Cyclomorusin (NP0045982)

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Record Information

Version

2.0

Created at

2022-03-17 19:46:27 UTC

Updated at

2022-03-17 19:46:27 UTC

NP-MRD ID

NP0045982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclomorusin

Description

Cyclomorusin belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, cyclomorusin is considered to be a flavonoid lipid molecule. Cyclomorusin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Cyclomorusin has been detected, but not quantified in, breadfruits and fruits. This could make cyclomorusin a potential biomarker for the consumption of these foods. Cyclomorusin is found in Artocarpus elasticus , Artocarpus heterophyllus, Morus alba , Morus australis and Sorocea bonplandii. Cyclomorusin was first documented in 1982 (PMID: 17396934). An extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring (PMID: 21434689) (PMID: 12648543) (PMID: 12662107) (PMID: 15884809) (PMID: 15885940) (PMID: 17405024).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305262D          

 31 35  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   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
    5.0013    3.7125    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25  8  1  0  0  0  0
 26 13  1  0  0  0  0
 27 16  1  0  0  0  0
 28 22  2  0  0  0  0
 29 17  1  0  0  0  0
 29 19  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 18  1  0  0  0  0
 31 25  1  0  0  0  0
M  END


  Mrv0541 05061305262D          

 31 35  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   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
    5.0013    3.7125    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25  8  1  0  0  0  0
 26 13  1  0  0  0  0
 27 16  1  0  0  0  0
 28 22  2  0  0  0  0
 29 17  1  0  0  0  0
 29 19  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 18  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3

> <INCHI_KEY>
GDQXJMLXEYSICD-UHFFFAOYSA-N

> <FORMULA>
C25H22O6

> <MOLECULAR_WEIGHT>
418.4386

> <EXACT_MASS>
418.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.12557057011557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-en-1-yl)-2,8,16-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.807576152666666

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.023014920691804

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.419883280878421

> <JCHEM_PKA_STRONGEST_BASIC>
-4.575823161867221

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
118.44849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclomorusin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.197   0.863   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.187   2.577   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.671   3.850   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    6   13                                                       
CONECT    6    5   14                                                       
CONECT    7    8   15                                                       
CONECT    8    7   25                                                       
CONECT    9   12   19                                                       
CONECT   10   13   17                                                       
CONECT   11   16   18                                                       
CONECT   12    1    2    9                                                  
CONECT   13    5   10   26                                                  
CONECT   14    6   17   24                                                  
CONECT   15    7   18   23                                                  
CONECT   16   11   20   27                                                  
CONECT   17   10   14   29                                                  
CONECT   18   11   15   31                                                  
CONECT   19    9   21   29                                                  
CONECT   20   16   22   23                                                  
CONECT   21   19   22   24                                                  
CONECT   22   20   21   28                                                  
CONECT   23   15   20   30                                                  
CONECT   24   14   21   30                                                  
CONECT   25    3    4    8   31                                             
CONECT   26   13                                                            
CONECT   27   16                                                            
CONECT   28   22                                                            
CONECT   29   17   19                                                       
CONECT   30   23   24                                                       
CONECT   31   18   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Value	Source
6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one	HMDB
6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 9ci	HMDB
Cyclomorusin a	HMDB
Cyclomulberrochromene	HMDB

Chemical Formula

C₂₅H₂₂O₆

Average Mass

418.4386 Da

Monoisotopic Mass

418.14164 Da

IUPAC Name

11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-en-1-yl)-2,8,16-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one

Traditional Name

cyclomorusin

CAS Registry Number

62596-34-3

SMILES

CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1O

InChI Identifier

InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3

InChI Key

GDQXJMLXEYSICD-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Artocarpus altilis	FooDB	KNAPSACK
Artocarpus elasticus	Plant	KNApSAcK
Artocarpus heterophyllus	LOTUS Database	35616633
Morus alba	Plant	KNApSAcK
Morus australis	Plant	KNApSAcK
Sorocea bonplandii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110913 )

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	4.3	ALOGPS
logP	4.81	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.42	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	118.45 m³·mol⁻¹	ChemAxon
Polarizability	45.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030687

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5481969

PDB ID

Not Available

ChEBI ID

132868

Good Scents ID

Not Available

References

General References

Kim JY, Lee WS, Kim YS, Curtis-Long MJ, Lee BW, Ryu YB, Park KH: Isolation of cholinesterase-inhibiting flavonoids from Morus lhou. J Agric Food Chem. 2011 May 11;59(9):4589-96. doi: 10.1021/jf200423g. Epub 2011 Apr 5. [PubMed:21434689 ]
Du J, He ZD, Jiang RW, Ye WC, Xu HX, But PP: Antiviral flavonoids from the root bark of Morus alba L. Phytochemistry. 2003 Apr;62(8):1235-8. doi: 10.1016/s0031-9422(02)00753-7. [PubMed:12648543 ]
Chan SC, Ko HH, Lin CN: New prenylflavonoids from Artocarpus communis. J Nat Prod. 2003 Mar;66(3):427-30. doi: 10.1021/np020487k. [PubMed:12662107 ]
Wei BL, Weng JR, Chiu PH, Hung CF, Wang JP, Lin CN: Antiinflammatory flavonoids from Artocarpus heterophyllus and Artocarpus communis. J Agric Food Chem. 2005 May 18;53(10):3867-71. doi: 10.1021/jf047873n. [PubMed:15884809 ]
Singab AN, El-Beshbishy HA, Yonekawa M, Nomura T, Fukai T: Hypoglycemic effect of Egyptian Morus alba root bark extract: effect on diabetes and lipid peroxidation of streptozotocin-induced diabetic rats. J Ethnopharmacol. 2005 Sep 14;100(3):333-8. doi: 10.1016/j.jep.2005.03.013. [PubMed:15885940 ]
Nomura T, Fukai T, Matsumoto J, Ohmori T: Constituents of the cultivated mulberry tree. Planta Med. 1982 Sep;46(1):28-32. doi: 10.1055/s-2007-970012. [PubMed:17396934 ]
Nomura T, Fukai T, Shimada T, Chen IS: [Components of Root Bark of Morus australis.]. Planta Med. 1983 Oct;49(10):90-4. doi: 10.1055/s-2007-969822. [PubMed:17405024 ]
Wang L, Wang HQ, Chen RY: [Studies on chemical constituents from bark of Morus nigra]. Zhongguo Zhong Yao Za Zhi. 2007 Dec;32(23):2497-9. [PubMed:18330242 ]
Ryu YB, Ha TJ, Curtis-Long MJ, Ryu HW, Gal SW, Park KH: Inhibitory effects on mushroom tyrosinase by flavones from the stem barks of Morus lhou (S.) Koidz. J Enzyme Inhib Med Chem. 2008 Dec;23(6):922-30. doi: 10.1080/14756360701810207. [PubMed:18608767 ]
Xu YL, Li XE, Zou YX, Chen JJ: [Studies on chemical constituents from twigs of Morus atropurpurea]. Zhongguo Zhong Yao Za Zhi. 2008 Nov;33(21):2499-502. [PubMed:19149258 ]
Abd El-Mawla AM, Mohamed KM, Mostafa AM: Induction of Biologically Active Flavonoids in Cell Cultures of Morus nigra and Testing their Hypoglycemic Efficacy. Sci Pharm. 2011 Oct-Dec;79(4):951-61. doi: 10.3797/scipharm.1101-15. Epub 2011 Oct 3. [PubMed:22145117 ]
Zheng RR, Ya J, Wang WJ, Yang HB, Zhang QW, Zhang XQ, Ye WC: [Chemical studies on roots of Ficus hirta]. Zhongguo Zhong Yao Za Zhi. 2013 Nov;38(21):3696-701. [PubMed:24494557 ]
Jung JW, Ko WM, Park JH, Seo KH, Oh EJ, Lee DY, Lee DS, Kim YC, Lim DW, Han D, Baek NI: Isoprenylated flavonoids from the root bark of Morus alba and their hepatoprotective and neuroprotective activities. Arch Pharm Res. 2015 Nov;38(11):2066-75. doi: 10.1007/s12272-015-0613-8. Epub 2015 May 16. [PubMed:25981820 ]
Liou SS, Shieh WL, Cheng TH, Won SJ, Lin CN: Gamma-pyrone compounds as potential anti-cancer drugs. J Pharm Pharmacol. 1993 Sep;45(9):791-4. doi: 10.1111/j.2042-7158.1993.tb05686.x. [PubMed:7903365 ]

Showing NP-Card for Cyclomorusin (NP0045982)

MOL for NP0045982 (Cyclomorusin)

3D MOL for NP0045982 (Cyclomorusin)

3D SDF for NP0045982 (Cyclomorusin)

3D-SDF for NP0045982 (Cyclomorusin)

PDB for NP0045982 (Cyclomorusin)

3D PDB for NP0045982 (Cyclomorusin)

SMILES for NP0045982 (Cyclomorusin)

INCHI for NP0045982 (Cyclomorusin)

Structure for NP0045982 (Cyclomorusin)

3D Structure for NP0045982 (Cyclomorusin)