NP-MRD: Showing NP-Card for 2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione (NP0270431)

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Record Information

Version

1.0

Created at

2022-09-08 16:20:17 UTC

Updated at

2022-09-08 16:20:17 UTC

NP-MRD ID

NP0270431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione

Description

2-Hydroxy-6-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. 2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione is found in Carthamus tinctorius. 2-Hydroxy-6-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504542D          

 51 55  0  0  0  0            999 V2000
   -2.7717   -0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 50 51  2  0  0  0  0
M  END

     RDKit          3D

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 13 58  1  0
 14 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 21 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  6
 28 68  1  6
 29 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  6
 32 73  1  0
 33 74  1  6
 34 75  1  0
 35 76  1  1
 36 77  1  0
M  END


  Mrv1533004171504542D          

 51 55  0  0  0  0            999 V2000
   -2.7717   -0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -2.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0572   -3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -4.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -3.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862   -3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -4.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -1.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808   -2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6754   -1.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148   -0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667    1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    2.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111   -3.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4728   -2.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -3.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7626   -1.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4198   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895   -2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145   -5.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145   -5.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   -6.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -5.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -6.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -7.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434   -5.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579   -6.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434   -5.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579   -4.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165   -4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -4.7835    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 30 50  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0270431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1(O)C(=O)C(=C(O)\C=C\C2=CC=C(O)C=C2)C(=O)C(CC2=CC=C(O)C=C2)(C2OC(CO)C(O)C(O)C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O17/c35-12-19-22(40)24(42)26(44)30(50-19)33(11-15-3-8-17(38)9-4-15)28(46)21(18(39)10-5-14-1-6-16(37)7-2-14)29(47)34(49,32(33)48)31-27(45)25(43)23(41)20(13-36)51-31/h1-10,19-20,22-27,30-31,35-45,49H,11-13H2/b10-5+,21-18?

> <INCHI_KEY>
LJFXISDDRADUAD-PVBFPAROSA-N

> <FORMULA>
C34H38O17

> <MOLECULAR_WEIGHT>
718.661

> <EXACT_MASS>
718.210899764

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.25058802145601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-6-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-1.9433961016666665

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.628463162419305

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.313535329102779

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6442814339305043

> <JCHEM_POLAR_SURFACE_AREA>
312.42999999999995

> <JCHEM_REFRACTIVITY>
171.75089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      -5.174  -0.912   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.840  -1.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.840  -3.222   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.174  -3.992   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.174  -5.532   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.840  -6.302   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.840  -7.842   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.506  -5.532   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.173  -6.302   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.506  -3.992   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.173  -3.222   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.508  -6.302   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.518  -7.482   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.034  -4.855   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.044  -3.675   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.551  -4.588   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.078  -3.141   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.594  -2.873   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.088  -1.961   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.614  -0.514   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.624   0.666   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.151   2.113   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.161   3.293   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.645   3.025   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.655   4.205   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.118   1.578   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.108   0.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.541  -5.767   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -10.216  -4.383   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -9.014  -7.215   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.531  -7.482   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.521  -6.302   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.037  -6.570   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.027  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.500  -3.943   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -14.490  -2.763   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -11.984  -3.675   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.994  -4.855   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.014  -8.755   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.680  -9.525   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.680 -11.065   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.347 -11.835   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.013 -11.065   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.014 -11.835   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.014 -13.375   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.348 -11.065   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -11.681 -11.835   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -10.348  -9.525   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.681  -8.755   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.497  -7.482   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.971  -8.929   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   14   50                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28   16   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   39   50                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39   30   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50   30   12   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₈O₁₇

Average Mass

718.6610 Da

Monoisotopic Mass

718.21090 Da

IUPAC Name

2-hydroxy-6-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione

Traditional Name

2-hydroxy-6-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C(O)C1O)C1(O)C(=O)C(=C(O)\C=C\C2=CC=C(O)C=C2)C(=O)C(CC2=CC=C(O)C=C2)(C2OC(CO)C(O)C(O)C2O)C1=O

InChI Identifier

InChI=1S/C34H38O17/c35-12-19-22(40)24(42)26(44)30(50-19)33(11-15-3-8-17(38)9-4-15)28(46)21(18(39)10-5-14-1-6-16(37)7-2-14)29(47)34(49,32(33)48)31-27(45)25(43)23(41)20(13-36)51-31/h1-10,19-20,22-27,30-31,35-45,49H,11-13H2/b10-5+,21-18?

InChI Key

LJFXISDDRADUAD-PVBFPAROSA-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
Carthamus tinctorius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Bis-desmethoxycurcumin
Hexose monosaccharide
Glycosyl compound
C-glycosyl compound
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Acyloin
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Enol
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	-0.22	ALOGPS
logP	-1.9	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	312.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.75 m³·mol⁻¹	ChemAxon
Polarizability	69.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione (NP0270431)

MOL for NP0270431 (2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione)

3D MOL for NP0270431 (2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione)

3D SDF for NP0270431 (2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione)

3D-SDF for NP0270431 (2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione)

PDB for NP0270431 (2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione)

3D PDB for NP0270431 (2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione)

SMILES for NP0270431 (2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione)

INCHI for NP0270431 (2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione)

Structure for NP0270431 (2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione)

3D Structure for NP0270431 (2-hydroxy-6-[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione)