NP-MRD: Showing NP-Card for Chrysoeriol 7-rutinoside (NP0048799)

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Record Information

Version

2.0

Created at

2022-03-17 21:02:22 UTC

Updated at

2022-03-17 21:02:22 UTC

NP-MRD ID

NP0048799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chrysoeriol 7-rutinoside

Description

Chrysoeriol 7-rutinoside belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Chrysoeriol 7-rutinoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Chrysoeriol 7-rutinoside has been detected, but not quantified in, german camomiles and herbs and spices. Chrysoeriol 7-rutinoside is found in Artemisia judaica, Campanula persicifolia, Matricaria chamomilla , Hansenia forbesii, Saussurea medusa, Sechium edule and Setaria italica. This could make chrysoeriol 7-rutinoside a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241210222D          

 43 47  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  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
M  END


  Mrv0541 02241210222D          

 43 47  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  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
M  END
> <DATABASE_ID>
NP0048799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-16(42-18(20)7-12)11-3-4-13(29)17(5-11)38-2/h3-8,10,19,21-30,32-37H,9H2,1-2H3

> <INCHI_KEY>
FVWCQCCVDNGNPX-UHFFFAOYSA-N

> <FORMULA>
C28H32O15

> <MOLECULAR_WEIGHT>
608.5447

> <EXACT_MASS>
608.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
59.732474451025475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.44297590433333345

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.281172937383545

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.432612736893718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
142.39110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.667   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.667   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.337   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.337  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.337  -3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.668   4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.668   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.000   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.000   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.668   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.001   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.333   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.333   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.001   3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.668   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.000   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.670   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.000   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.668   3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.668   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.671  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.671   0.000   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.003   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4   18                                                       
CONECT    6    7                                                            
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17   21                                                  
CONECT   17    2   16   18                                                  
CONECT   18    5   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   16   20                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32   42                                                  
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   27   36   38                                                  
CONECT   38   24   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   34   40   42                                                  
CONECT   42   31   41   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
Luteolin 3'-methyl ether 7-rutinoside	HMDB

Chemical Formula

C₂₈H₃₂O₁₅

Average Mass

608.5447 Da

Monoisotopic Mass

608.17412 Da

IUPAC Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

CAS Registry Number

32061-83-9

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O

InChI Identifier

InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-16(42-18(20)7-12)11-3-4-13(29)17(5-11)38-2/h3-8,10,19,21-30,32-37H,9H2,1-2H3

InChI Key

FVWCQCCVDNGNPX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Artemisia judaica	LOTUS Database	35616633
Campanula persicifolia	LOTUS Database	35616633
Matricaria chamomilla	Plant	KNApSAcK
Matricaria recutita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Notopterygium franchetii	LOTUS Database	35616633
Saussurea medusa	LOTUS Database	35616633
Sechium edule	LOTUS Database	35616633
Setaria italica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Dicarboxylic acid or derivatives
Carboxylic acid anhydride
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.12	ALOGPS
logP	-0.44	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.39 m³·mol⁻¹	ChemAxon
Polarizability	59.73 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

HMDB0037453

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016514

KNApSAcK ID

C00004343

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

14374725

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Chrysoeriol 7-rutinoside (NP0048799)

MOL for NP0048799 (Chrysoeriol 7-rutinoside)

3D MOL for NP0048799 (Chrysoeriol 7-rutinoside)

3D SDF for NP0048799 (Chrysoeriol 7-rutinoside)

3D-SDF for NP0048799 (Chrysoeriol 7-rutinoside)

PDB for NP0048799 (Chrysoeriol 7-rutinoside)

3D PDB for NP0048799 (Chrysoeriol 7-rutinoside)

SMILES for NP0048799 (Chrysoeriol 7-rutinoside)

INCHI for NP0048799 (Chrysoeriol 7-rutinoside)

Structure for NP0048799 (Chrysoeriol 7-rutinoside)

3D Structure for NP0048799 (Chrysoeriol 7-rutinoside)