NP-MRD: Showing NP-Card for [4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid (NP0303782)

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Record Information

Version

2.0

Created at

2022-09-10 18:25:29 UTC

Updated at

2022-09-10 18:25:29 UTC

NP-MRD ID

NP0303782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid

Description

2-[4-(Chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review very few articles have been published on 2-[4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102220252D          

 41 42  0  0  0  0            999 V2000
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6750    7.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966    8.0072    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  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
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    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  4  0  0  0
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 21 22  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

     RDKit          3D

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    7.1077    1.0849   -0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7672    0.5158   -3.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    1.3316   -3.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7257    2.6443   -3.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 36  1  0
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M  END


  Mrv1652309102220252D          

 41 42  0  0  0  0            999 V2000
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   -9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6144    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966    8.0072    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    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
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  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
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC(C)C=CC(O)=NC1CC(C)C(CC=C(C)C=CC2OC(CC(O)=O)CC(O)(CCl)C2O)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46ClNO9/c1-17(2)29(37)39-20(5)9-12-26(33)32-23-13-19(4)24(40-21(23)6)10-7-18(3)8-11-25-28(36)30(38,16-31)15-22(41-25)14-27(34)35/h7-9,11-12,17,19-25,28,36,38H,10,13-16H2,1-6H3,(H,32,33)(H,34,35)

> <INCHI_KEY>
IUEAQIHFZAHMMU-UHFFFAOYSA-N

> <FORMULA>
C30H46ClNO9

> <MOLECULAR_WEIGHT>
600.15

> <EXACT_MASS>
599.2861098

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.8651800191194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid

> <JCHEM_LOGP>
3.15063867795778

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.436226273031786

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9901154128521292

> <JCHEM_PKA_STRONGEST_BASIC>
4.595612621723478

> <JCHEM_POLAR_SURFACE_AREA>
155.10999999999999

> <JCHEM_REFRACTIVITY>
156.46360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -14.670  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.338  10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -18.672   9.240   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0     -17.338  11.550   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -14.327  13.500   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -12.347  13.500   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0     -12.874  14.947   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.669  12.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.334  10.010   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   15   17                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   13    5   18                                                  
CONECT   18   17                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   25   40                                                       
CONECT   40   39   21   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Value	Source
2-[4-(Chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetate	Generator

Chemical Formula

C₃₀H₄₆ClNO₉

Average Mass

600.1500 Da

Monoisotopic Mass

599.28611 Da

IUPAC Name

2-[4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid

Traditional Name

[4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC(C)C=CC(O)=NC1CC(C)C(CC=C(C)C=CC2OC(CC(O)=O)CC(O)(CCl)C2O)OC1C

InChI Identifier

InChI=1S/C30H46ClNO9/c1-17(2)29(37)39-20(5)9-12-26(33)32-23-13-19(4)24(40-21(23)6)10-7-18(3)8-11-25-28(36)30(38,16-31)15-22(41-25)14-27(34)35/h7-9,11-12,17,19-25,28,36,38H,10,13-16H2,1-6H3,(H,32,33)(H,34,35)

InChI Key

IUEAQIHFZAHMMU-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, 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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Chlorohydrin
Halohydrin
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Alkyl chloride
Alkyl halide
Organic oxide
Carbonyl group
Organic nitrogen compound
Alcohol
Organohalogen compound
Organochloride
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.15	ChemAxon
pKa (Strongest Acidic)	3.99	ChemAxon
pKa (Strongest Basic)	4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.11 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	156.46 m³·mol⁻¹	ChemAxon
Polarizability	65.87 Å³	ChemAxon
Number of Rings	2	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78144698

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid (NP0303782)

MOL for NP0303782 ([4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid)

3D MOL for NP0303782 ([4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid)

3D SDF for NP0303782 ([4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid)

3D-SDF for NP0303782 ([4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid)

PDB for NP0303782 ([4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid)

3D PDB for NP0303782 ([4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid)

SMILES for NP0303782 ([4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid)

INCHI for NP0303782 ([4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid)

Structure for NP0303782 ([4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid)

3D Structure for NP0303782 ([4-(chloromethyl)-4,5-dihydroxy-6-{5-[5-({1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene}amino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl}oxan-2-yl]acetic acid)