NP-MRD: Showing NP-Card for Carthamin (NP0054218)

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Record Information

Version

2.0

Created at

2022-04-28 00:39:02 UTC

Updated at

2022-04-28 00:39:02 UTC

NP-MRD ID

NP0054218

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carthamin

Description

(2Z,6S)-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-{[(3S)-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene}-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Carthamin is found in Carthamus tinctorius . Based on a literature review very few articles have been published on (2Z,6S)-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-{[(3S)-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene}-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202392D          

 65 70  0  0  1  0            999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 12 15  1  6  0  0  0
 11 16  1  6  0  0  0
 10 17  1  6  0  0  0
 17 18  1  0  0  0  0
  7 19  1  6  0  0  0
  6 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
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  2 54  1  0  0  0  0
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 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 61 64  1  0  0  0  0
  1 65  1  0  0  0  0
M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
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 14 73  1  0
M  END


  Mrv1652304282202392D          

 65 70  0  0  1  0            999 V2000
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 31 36  1  0  0  0  0
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 58 63  1  0  0  0  0
 61 64  1  0  0  0  0
  1 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@]1(O)C(O)=C(\C=C2\C(=O)C(C(=O)\C=C\C3=CC=C(O)C=C3)=C(O)[C@@](O)([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=O)C(=O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13-/t24-,25+,30+,31+,32+,33-,34-,35+,40-,41+,42-,43+/m0/s1

> <INCHI_KEY>
WLYGSPLCNKYESI-NSUKWIHRSA-N

> <FORMULA>
C43H42O22

> <MOLECULAR_WEIGHT>
910.787

> <EXACT_MASS>
910.216772992

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
86.49866193777677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6S)-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-{[(3S)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene}-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-3.0343463539999993

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.0664143739449692

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3729729810911082

> <JCHEM_PKA_STRONGEST_BASIC>
-3.667354409153412

> <JCHEM_POLAR_SURFACE_AREA>
407.26000000000005

> <JCHEM_REFRACTIVITY>
221.33749999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6S)-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-{[(3S)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene}-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.612  -3.260   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.428  -1.954   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.705  -0.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.166  -0.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.350  -1.847   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.073  -3.207   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.257  -4.513   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.811  -1.793   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.443   0.819   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.521   0.711   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.798   2.071   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.058  -3.260   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.495  -5.070   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.495  -7.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.019  -8.715   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.512  -9.035   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.518  -7.891   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.037 -10.500   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.067 -11.644   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.573 -11.324   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.049  -9.859   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.456 -10.486   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.021 -11.851   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.946 -12.818   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.426 -13.243   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.799 -14.737   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.691 -15.807   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.211 -15.382   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.838 -13.888   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.358 -13.463   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.103 -16.452   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.064 -17.301   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.279 -15.161   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.387 -14.092   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.162 -12.890   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.470 -10.820   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.946 -12.284   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.500  -9.675   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.007  -9.996   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.037  -8.851   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.543  -9.171   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.574  -8.027   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.098  -6.562   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.592  -6.242   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.561  -7.386   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.128  -5.418   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    7   65                                                  
CONECT    2    1    3   54                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   21                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    1    8   19                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17   10   18                                                       
CONECT   18   17                                                            
CONECT   19    7                                                            
CONECT   20    6                                                            
CONECT   21    5   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   43                                                  
CONECT   26   25   27   42                                                  
CONECT   27   26   28   30   31                                             
CONECT   28   27   22   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   27   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33   41                                                       
CONECT   41   40                                                            
CONECT   42   26                                                            
CONECT   43   25   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   50                                                            
CONECT   54    2   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   64                                                  
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
CONECT   64   61                                                            
CONECT   65    1                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₄₂O₂₂

Average Mass

910.7870 Da

Monoisotopic Mass

910.21677 Da

IUPAC Name

(2Z,6S)-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-{[(3S)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene}-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@]1(O)C(O)=C(\C=C2\C(=O)C(C(=O)\C=C\C3=CC=C(O)C=C3)=C(O)[C@@](O)([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=O)C(=O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13-/t24-,25+,30+,31+,32+,33-,34-,35+,40-,41+,42-,43+/m0/s1

InChI Key

WLYGSPLCNKYESI-NSUKWIHRSA-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
Carthamus tinctorius	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Hydroxycinnamic acid or derivatives
Glycosyl compound
C-glycosyl compound
Styrene
Quinone
Quinomethane
O-quinomethane
M-benzoquinone
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Acyloin
Vinylogous acid
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Acryloyl-group
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	-0.03	ALOGPS
logP	-3	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	0.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	407.26 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	221.34 m³·mol⁻¹	ChemAxon
Polarizability	86.5 Å³	ChemAxon
Number of Rings	6	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

162881780

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Carthamin (NP0054218)

MOL for NP0054218 (Carthamin)

3D MOL for NP0054218 (Carthamin)

3D SDF for NP0054218 (Carthamin)

3D-SDF for NP0054218 (Carthamin)

PDB for NP0054218 (Carthamin)

3D PDB for NP0054218 (Carthamin)

SMILES for NP0054218 (Carthamin)

INCHI for NP0054218 (Carthamin)

Structure for NP0054218 (Carthamin)

3D Structure for NP0054218 (Carthamin)