NP-MRD: Showing NP-Card for 5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one (NP0312147)

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Record Information

Version

2.0

Created at

2022-09-11 08:41:28 UTC

Updated at

2022-09-11 08:41:28 UTC

NP-MRD ID

NP0312147

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one

Description

Cnidimoside B belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. 5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one is found in Cnidium japonicum. 5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one was first documented in 2012 (PMID: 22932311). Based on a literature review very few articles have been published on Cnidimoside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210412D          

 32 34  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 31 32  1  1  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
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    3.0200   -1.4211    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3369   -0.2475    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2033   -0.5320   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    0.2323   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646   -0.1281   -2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    1.3643   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    1.2223   -0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    0.0724    0.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6512   -0.8005   -0.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -0.5883   -0.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3291    0.6415   -1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7266    0.7801   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708   -0.6485    0.7425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7560   -2.0138    1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    0.1087    1.8417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7209    1.3326    1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.3517    1.7140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9075   -0.3378    2.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7315   -1.3299    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -1.3770   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6548    0.7597   -3.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -0.5318   -3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3736   -1.4600   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    0.5722   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627    1.5756   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5953    1.2884    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4592   -1.1210    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 15  2  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
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  9  7  2  0
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  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
 31 22  1  0
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  1 33  1  0
  1 34  1  0
  1 35  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  1
 24 51  1  6
 25 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  6
 28 56  1  0
 29 57  1  1
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 31 59  1  1
 32 60  1  0
 14 41  1  0
  9 40  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  4 36  1  0
M  END


  Mrv1652309112210412D          

 32 34  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0312147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C\C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C2C(=O)C=C(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O10/c1-10(9-30-22-21(28)20(27)19(26)16(8-23)32-22)4-5-12-14(29-3)7-15-17(18(12)25)13(24)6-11(2)31-15/h4,6-7,16,19-23,25-28H,5,8-9H2,1-3H3/b10-4-/t16-,19-,20+,21-,22-/m1/s1

> <INCHI_KEY>
APIUPIUHUJUJME-AAZSDUQFSA-N

> <FORMULA>
C22H28O10

> <MOLECULAR_WEIGHT>
452.456

> <EXACT_MASS>
452.168247102

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.1397671124006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-2-methyl-6-[(2Z)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]-4H-chromen-4-one

> <JCHEM_LOGP>
0.737276879

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210456641969614

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.199576025446389

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083552305101

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
113.98210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-methoxy-2-methyl-6-[(2Z)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -2.310   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  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    3   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₁₀

Average Mass

452.4560 Da

Monoisotopic Mass

452.16825 Da

IUPAC Name

5-hydroxy-7-methoxy-2-methyl-6-[(2Z)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]-4H-chromen-4-one

Traditional Name

5-hydroxy-7-methoxy-2-methyl-6-[(2Z)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(C\C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C2C(=O)C=C(C)OC2=C1

InChI Identifier

InChI=1S/C22H28O10/c1-10(9-30-22-21(28)20(27)19(26)16(8-23)32-22)4-5-12-14(29-3)7-15-17(18(12)25)13(24)6-11(2)31-15/h4,6-7,16,19-23,25-28H,5,8-9H2,1-3H3/b10-4-/t16-,19-,20+,21-,22-/m1/s1

InChI Key

APIUPIUHUJUJME-AAZSDUQFSA-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
Cnidium japonicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Monosaccharide
Oxane
Pyran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organic oxide
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	0.74	ChemAxon
pKa (Strongest Acidic)	7.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.98 m³·mol⁻¹	ChemAxon
Polarizability	45.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

28514280

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70682745

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim SB, Ahn JH, Han SB, Hwang BY, Kim SY, Lee MK: Anti-adipogenic chromone glycosides from Cnidium monnieri fruits in 3T3-L1 cells. Bioorg Med Chem Lett. 2012 Oct 1;22(19):6267-71. doi: 10.1016/j.bmcl.2012.07.103. Epub 2012 Aug 8. [PubMed:22932311 ]
LOTUS database [Link]

Showing NP-Card for 5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one (NP0312147)

MOL for NP0312147 (5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one)

3D MOL for NP0312147 (5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one)

3D SDF for NP0312147 (5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one)

3D-SDF for NP0312147 (5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one)

PDB for NP0312147 (5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one)

3D PDB for NP0312147 (5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one)

SMILES for NP0312147 (5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one)

INCHI for NP0312147 (5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one)

Structure for NP0312147 (5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one)

3D Structure for NP0312147 (5-hydroxy-7-methoxy-2-methyl-6-[(2z)-3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]chromen-4-one)