NP-MRD: Showing NP-Card for Anhydrosafflor Yellow B (NP0047349)

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Record Information

Version

2.0

Created at

2022-03-17 20:38:43 UTC

Updated at

2022-03-17 20:38:43 UTC

NP-MRD ID

NP0047349

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anhydrosafflor Yellow B

Description

Anhydrosafflor Yellow B 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. Anhydrosafflor Yellow B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Anhydrosafflor Yellow B has been detected, but not quantified in, fats and oils and safflowers. This could make anhydrosafflor yellow b a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061306132D          

 74 80  0  0  0  0            999 V2000
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M  END


  Mrv0541 05061306132D          

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 40 37  1  0  0  0  0
 41 25  2  0  0  0  0
 42 26  2  0  0  0  0
 43 28  2  0  0  0  0
 44 29  2  0  0  0  0
 45 38  1  0  0  0  0
 46 39  1  0  0  0  0
 47 41  1  0  0  0  0
 47 43  1  0  0  0  0
 47 45  1  0  0  0  0
 48 42  1  0  0  0  0
 48 44  1  0  0  0  0
 48 46  1  0  0  0  0
 49 13  1  0  0  0  0
 50 14  1  0  0  0  0
 51 15  1  0  0  0  0
 52 18  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  2  0  0  0  0
 55 21  2  0  0  0  0
 56 22  1  0  0  0  0
 57 30  1  0  0  0  0
 58 31  1  0  0  0  0
 59 32  1  0  0  0  0
 60 33  2  0  0  0  0
 61 34  2  0  0  0  0
 62 35  1  0  0  0  0
 63 36  1  0  0  0  0
 64 37  1  0  0  0  0
 65 38  1  0  0  0  0
 66 39  1  0  0  0  0
 67 41  1  0  0  0  0
 68 42  1  0  0  0  0
 69 43  1  0  0  0  0
 70 47  1  0  0  0  0
 71 48  1  0  0  0  0
 72 23  1  0  0  0  0
 72 45  1  0  0  0  0
 73 24  1  0  0  0  0
 73 46  1  0  0  0  0
 74 40  1  0  0  0  0
 74 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)C(O)C(O)C1OC2=C(C1C1=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(=O)\C=C\C3=CC=C(O)C=C3)C1=O)C(=O)C(C(=O)\C=C\C1=CC=C(O)C=C1)=C(O)C2(O)C1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-53,56-59,62-71H,13-15H2/b11-5+,12-6+

> <INCHI_KEY>
LBOXAMKXVULZTI-YDWXAUTNSA-N

> <FORMULA>
C48H52O26

> <MOLECULAR_WEIGHT>
1044.9109

> <EXACT_MASS>
1044.274681836

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
100.33739538184193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-(1,2,3,4-tetrahydroxybutyl)-3-{2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,7-tetrahydro-1-benzofuran-4-one

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-8.833894291173648

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.9666943371943706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.126384979857105

> <JCHEM_PKA_STRONGEST_BASIC>
-4.426966915348685

> <JCHEM_POLAR_SURFACE_AREA>
480.34000000000015

> <JCHEM_REFRACTIVITY>
249.22500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-(1,2,3,4-tetrahydroxybutyl)-3-{2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.541  12.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.004  11.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.123   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.986   9.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.065  13.917   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.528  13.093   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.456   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.956   8.699   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.203  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.389   6.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.935  -6.101   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.510  11.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.789   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.558  14.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.456   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.431   7.234   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.942   6.718   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.751  -4.795   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.401   6.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.675   8.235   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.290  -4.849   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.877   4.625   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.228   8.762   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.106  -3.543   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.048   7.772   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.383  -2.183   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.895   6.410   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.340   3.801   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.315   6.255   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.844  -2.130   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.864   5.265   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.743  -1.897   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.569   7.182   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.657  -7.461   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.083  15.702   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      16.790  -0.770   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.938   6.914   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.203   0.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.877  -1.897   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -3.855   9.225   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.013  -6.209   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.383   4.305   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.960  10.278   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.645  -3.597   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.107   2.104   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.289   8.684   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.199  -0.878   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       1.895   7.950   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.961  -0.045   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.200   2.876   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -0.616   4.841   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       5.398  -2.130   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -1.763   5.728   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       6.028  -3.436   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    7   16                                                       
CONECT    2    8   16                                                       
CONECT    3    9   17                                                       
CONECT    4   10   17                                                       
CONECT    5   11   16                                                       
CONECT    6   12   17                                                       
CONECT    7    1   18                                                       
CONECT    8    2   18                                                       
CONECT    9    3   19                                                       
CONECT   10    4   19                                                       
CONECT   11    5   20                                                       
CONECT   12    6   21                                                       
CONECT   13   22   49                                                       
CONECT   14   23   50                                                       
CONECT   15   24   51                                                       
CONECT   16    1    2    5                                                  
CONECT   17    3    4    6                                                  
CONECT   18    7    8   52                                                  
CONECT   19    9   10   53                                                  
CONECT   20   11   25   54                                                  
CONECT   21   12   26   55                                                  
CONECT   22   13   30   56                                                  
CONECT   23   14   31   72                                                  
CONECT   24   15   32   73                                                  
CONECT   25   20   33   41                                                  
CONECT   26   21   34   42                                                  
CONECT   27   28   29   40                                                  
CONECT   28   27   33   43                                                  
CONECT   29   27   34   44                                                  
CONECT   30   22   37   57                                                  
CONECT   31   23   35   58                                                  
CONECT   32   24   36   59                                                  
CONECT   33   25   28   60                                                  
CONECT   34   26   29   61                                                  
CONECT   35   31   38   62                                                  
CONECT   36   32   39   63                                                  
CONECT   37   30   40   64                                                  
CONECT   38   35   45   65                                                  
CONECT   39   36   46   66                                                  
CONECT   40   27   37   74                                                  
CONECT   41   25   47   67                                                  
CONECT   42   26   48   68                                                  
CONECT   43   28   47   69                                                  
CONECT   44   29   48   74                                                  
CONECT   45   38   47   72                                                  
CONECT   46   39   48   73                                                  
CONECT   47   41   43   45   70                                             
CONECT   48   42   44   46   71                                             
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   41                                                            
CONECT   68   42                                                            
CONECT   69   43                                                            
CONECT   70   47                                                            
CONECT   71   48                                                            
CONECT   72   23   45                                                       
CONECT   73   24   46                                                       
CONECT   74   40   44                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  160    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₅₂O₂₆

Average Mass

1044.9109 Da

Monoisotopic Mass

1044.27468 Da

IUPAC Name

6,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-(1,2,3,4-tetrahydroxybutyl)-3-{2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,7-tetrahydro-1-benzofuran-4-one

Traditional Name

CAS Registry Number

184840-84-4

SMILES

OCC(O)C(O)C(O)C1OC2=C(C1C1=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(=O)\C=C\C3=CC=C(O)C=C3)C1=O)C(=O)C(C(=O)\C=C\C1=CC=C(O)C=C1)=C(O)C2(O)C1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-53,56-59,62-71H,13-15H2/b11-5+,12-6+

InChI Key

LBOXAMKXVULZTI-YDWXAUTNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Carthamus tinctorius	FooDB	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
C-glycosyl compound
Disaccharide
Glycosyl compound
Benzofuran
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Tertiary alcohol
Vinylogous acid
Alpha,beta-unsaturated ketone
Vinylogous ester
Acryloyl-group
Dihydrofuran
Enone
Secondary alcohol
Cyclic ketone
Ketone
Polyol
Dialkyl ether
Enol
Organoheterocyclic compound
Ether
Oxacycle
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Organic oxygen compound
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	-0.34	ALOGPS
logP	-8.8	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-6.1	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	480.34 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	249.22 m³·mol⁻¹	ChemAxon
Polarizability	100.34 Å³	ChemAxon
Number of Rings	7	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

HMDB0031914

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008602

KNApSAcK ID

C00014588

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

Not Available

Showing NP-Card for Anhydrosafflor Yellow B (NP0047349)

MOL for NP0047349 (Anhydrosafflor Yellow B)

3D MOL for NP0047349 (Anhydrosafflor Yellow B)

3D SDF for NP0047349 (Anhydrosafflor Yellow B)

3D-SDF for NP0047349 (Anhydrosafflor Yellow B)

PDB for NP0047349 (Anhydrosafflor Yellow B)

3D PDB for NP0047349 (Anhydrosafflor Yellow B)

SMILES for NP0047349 (Anhydrosafflor Yellow B)

INCHI for NP0047349 (Anhydrosafflor Yellow B)

Structure for NP0047349 (Anhydrosafflor Yellow B)

3D Structure for NP0047349 (Anhydrosafflor Yellow B)