NP-MRD: Showing NP-Card for Cyclomammeisin (NP0045992)

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Record Information

Version

2.0

Created at

2022-03-17 19:46:36 UTC

Updated at

2022-03-17 19:46:37 UTC

NP-MRD ID

NP0045992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclomammeisin

Description

Cyclomammeisin belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. Thus, cyclomammeisin is considered to be a flavonoid lipid molecule. Cyclomammeisin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Cyclomammeisin has been detected, but not quantified in, fruits and mammee apples. Cyclomammeisin is found in Kielmeyera elata, Mesua assamica and Mesua ferrea. This could make cyclomammeisin a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305272D          

 31 34  0  0  0  0            999 V2000
   -2.4309    3.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    2.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  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 18  1  0  0  0  0
 26 17  2  0  0  0  0
 27 19  2  0  0  0  0
 28 22  1  0  0  0  0
 29 25  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31 19  1  0  0  0  0
 31 23  1  0  0  0  0
M  END


  Mrv0541 05061305272D          

 31 34  0  0  0  0            999 V2000
   -2.4309    3.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    2.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  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 18  1  0  0  0  0
 26 17  2  0  0  0  0
 27 19  2  0  0  0  0
 28 22  1  0  0  0  0
 29 25  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31 19  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)20-15(14-8-6-5-7-9-14)12-19(27)31-23(20)16-11-18(25(3,4)29)30-24(16)21/h5-9,12-13,18,28-29H,10-11H2,1-4H3

> <INCHI_KEY>
PTQKDRQFGLKODH-UHFFFAOYSA-N

> <FORMULA>
C25H26O6

> <MOLECULAR_WEIGHT>
422.4703

> <EXACT_MASS>
422.172938564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.327495941349085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.50179799

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.296490015497731

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.46126918410006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1064568277247533

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
126.05379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8H,9H-furo[2,3-h]chromen-2-one

> <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      -4.538   5.862   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.270   7.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.791  -1.543   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.294   0.578   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.237   6.198   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.698   6.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.048   4.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.970   4.793   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.320   3.532   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.187   4.601   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.748  -0.502   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.864   0.818   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.998   5.910   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.781   3.484   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.053   2.127   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.247   0.674   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.648   4.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.173   0.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.136  -0.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.514   2.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.163   3.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.703   3.388   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.786   0.722   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.565   1.983   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.482  -0.731   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.080   6.006   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.948  -1.848   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.431   4.745   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.671  -2.040   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.060   1.616   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.597  -0.587   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   14                                                       
CONECT    9    7   14                                                       
CONECT   10   13   17                                                       
CONECT   11   16   18                                                       
CONECT   12   15   19                                                       
CONECT   13    1    2   10                                                  
CONECT   14    8    9   15                                                  
CONECT   15   12   14   20                                                  
CONECT   16   11   23   24                                                  
CONECT   17   10   21   26                                                  
CONECT   18   11   25   30                                                  
CONECT   19   12   27   31                                                  
CONECT   20   15   22   23                                                  
CONECT   21   17   22   24                                                  
CONECT   22   20   21   28                                                  
CONECT   23   16   20   31                                                  
CONECT   24   16   21   30                                                  
CONECT   25    3    4   18   29                                             
CONECT   26   17                                                            
CONECT   27   19                                                            
CONECT   28   22                                                            
CONECT   29   25                                                            
CONECT   30   18   24                                                       
CONECT   31   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(3-methylbutyryl)-6-phenylfurano[2,3-H][1]benzopyran-8-one	HMDB
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-2H-furo[2,3-H]-1-benzopyran-2-one, 9ci	HMDB
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-isovaleryl-4-phenyl-2H-furo[2,3-H]-1-benzopyran-2-one, 8ci	HMDB
Mammea a/aa cyclo F	HMDB

Chemical Formula

C₂₅H₂₆O₆

Average Mass

422.4703 Da

Monoisotopic Mass

422.17294 Da

IUPAC Name

5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one

Traditional Name

5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8H,9H-furo[2,3-h]chromen-2-one

CAS Registry Number

30563-62-3

SMILES

CC(C)CC(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O

InChI Identifier

InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)20-15(14-8-6-5-7-9-14)12-19(27)31-23(20)16-11-18(25(3,4)29)30-24(16)21/h5-9,12-13,18,28-29H,10-11H2,1-4H3

InChI Key

PTQKDRQFGLKODH-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
Kielmeyera elata	LOTUS Database	35616633
Mammea americana	FooDB	KNAPSACK
Mesua assamica	LOTUS Database	35616633
Mesua ferrea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Prenylated neoflavonoids

Direct Parent

Prenylated neoflavonoids

Alternative Parents

Substituents

Prenylated neoflavonoid
4-phenylcoumarin
Angular furanocoumarin
Furanocoumarin
Butyrophenone
Coumarin
Benzopyran
1-benzopyran
Coumaran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Tertiary alcohol
Lactone
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Neoflavonoids (LMPK12100013 )

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	3.99	ALOGPS
logP	4.5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.46	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.05 m³·mol⁻¹	ChemAxon
Polarizability	45.33 Å³	ChemAxon
Number of Rings	4	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

HMDB0030710

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002632

KNApSAcK ID

C00010224

Chemspider ID

10214256

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21592420

PDB ID

Not Available

ChEBI ID

546084

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyclomammeisin (NP0045992)

MOL for NP0045992 (Cyclomammeisin)

3D MOL for NP0045992 (Cyclomammeisin)

3D SDF for NP0045992 (Cyclomammeisin)

3D-SDF for NP0045992 (Cyclomammeisin)

PDB for NP0045992 (Cyclomammeisin)

3D PDB for NP0045992 (Cyclomammeisin)

SMILES for NP0045992 (Cyclomammeisin)

INCHI for NP0045992 (Cyclomammeisin)

Structure for NP0045992 (Cyclomammeisin)

3D Structure for NP0045992 (Cyclomammeisin)