Showing NP-Card for Chrysoeriol 7-apiosyl-glucoside (NP0046292)

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Record Information
Version2.0
Created at2022-03-17 19:55:41 UTC
Updated at2022-03-17 19:55:41 UTC
NP-MRD IDNP0046292
Secondary Accession NumbersNone
Natural Product Identification
Common NameChrysoeriol 7-apiosyl-glucoside
Description Chrysoeriol 7-apiosyl-glucoside is found in Dalbergia monetaria and Petroselinum hortense .
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046292 (Chrysoeriol 7-apiosyl-glucoside)

  Mrv0541 02271201332D          

 42 46  0  0  0  0            999 V2000
    6.3840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3827    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0971    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6682    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7608    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7608    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5615    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    1.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4484    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.9019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4004    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021    1.6645    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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 39  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  6  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 18 17  1  1  0  0  0
 32 42  1  0  0  0  0
 28 27  1  1  0  0  0
M  END
Download

3D MOL for NP0046292 (Chrysoeriol 7-apiosyl-glucoside)

Download
3D SDF for NP0046292 (Chrysoeriol 7-apiosyl-glucoside)
  Mrv0541 02271201332D          

 42 46  0  0  0  0            999 V2000
    6.3840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3827    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0971    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6682    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7608    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7608    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5615    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    1.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4484    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.9019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4004    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021    1.6645    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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 39  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  6  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 18 17  1  1  0  0  0
 32 42  1  0  0  0  0
 28 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0046292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
GYQQQCVFOLKXGH-LDSFXQROSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.27080648341838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.995549285333333

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.280933127406387

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.432560184203439

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569339453

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
138.1917

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046292 (Chrysoeriol 7-apiosyl-glucoside)
Download
PDB for NP0046292 (Chrysoeriol 7-apiosyl-glucoside)
HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      11.917   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.917   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.250   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.583   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.249   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.249   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.583  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.916  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.916  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.582  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.582  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.248  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.248  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.582   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.915   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.581  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.247   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.247   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.581   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.581   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.915   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.247   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.247   6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.086   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.420   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.086   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.420   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.754   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.915   3.842   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.421   4.162   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.191   2.828   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.437   3.733   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.222   1.684   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.161   1.684   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.481   0.177   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.581  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.915  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.915  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.915   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.583   3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.249   4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.844   3.107   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   37                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   19   26   17                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   39                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18   27                                                  
CONECT   27   26   28                                                       
CONECT   28   29   34   27                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31   42                                                       
CONECT   33   31                                                            
CONECT   34   31   28   35                                                  
CONECT   35   34                                                            
CONECT   36   16   37                                                       
CONECT   37   36   12   38                                                  
CONECT   38   37                                                            
CONECT   39   21                                                            
CONECT   40    4   41                                                       
CONECT   41   40                                                            
CONECT   42   32                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

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3D PDB for NP0046292 (Chrysoeriol 7-apiosyl-glucoside)
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SMILES for NP0046292 (Chrysoeriol 7-apiosyl-glucoside)
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O
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INCHI for NP0046292 (Chrysoeriol 7-apiosyl-glucoside)
InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1
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SynonymsNot Available
Chemical FormulaC27H30O15
Average Mass594.5181 Da
Monoisotopic Mass594.15847 Da
IUPAC Name7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
Traditional Name7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O
InChI Identifier
InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1
InChI KeyGYQQQCVFOLKXGH-LDSFXQROSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apium graveolensFooDB
Dalbergia monetariaPlant
Petroselinum crispumPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
    • 

  • 3p-methoxyflavonoid-skeleton
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • Phenolic glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • Methoxyphenol
    • 

  • 1-benzopyran
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Tertiary alcohol
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.02ALOGPS
logP-1ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)8.43ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area234.29 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity138.19 m³·mol⁻¹ChemAxon
Polarizability58.27 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003916  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101429690  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available