Np mrd loader

Showing NP-Card for Scolymoside (NP0049131)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 21:07:37 UTC
Updated at2022-03-17 21:07:37 UTC
NP-MRD IDNP0049131
Secondary Accession NumbersNone
Natural Product Identification
Common NameScolymoside
Description Scolymoside is found in Ammoides pusilla, Biebersteinia orphanidis, Campanula persicifolia, Cremanthodium ellisii, Hieracium gymnocephalum, Hololepis pedunculata, Launaea nudicaulis, Lycianthes synanthera, Meehania urticifolia, Mentha piperita, Phlomis nissolii, Pteris cretica, Saussurea medusa, Sechium edule, Setaria italica, Thymbra capitata, Trachycarpus fortunei and Trachycarpus wagnerianus.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049131 (Scolymoside)


  Mrv1652305221920342D          

 42 46  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  7  2  0  0  0  0
 16 10  1  0  0  0  0
 17  6  2  0  0  0  0
 18  8  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  2  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38  8  1  0  0  0  0
 38 26  1  0  0  0  0
 39  9  1  0  0  0  0
 39 26  1  0  0  0  0
 40 11  1  0  0  0  0
 40 27  1  0  0  0  0
 41 16  1  0  0  0  0
 41 17  1  0  0  0  0
 42 18  1  0  0  0  0
 42 27  1  0  0  0  0
M  END
Download

3D MOL for NP0049131 (Scolymoside)

Download
3D SDF for NP0049131 (Scolymoside)

  Mrv1652305221920342D          

 42 46  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  7  2  0  0  0  0
 16 10  1  0  0  0  0
 17  6  2  0  0  0  0
 18  8  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  2  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38  8  1  0  0  0  0
 38 26  1  0  0  0  0
 39  9  1  0  0  0  0
 39 26  1  0  0  0  0
 40 11  1  0  0  0  0
 40 27  1  0  0  0  0
 41 16  1  0  0  0  0
 41 17  1  0  0  0  0
 42 18  1  0  0  0  0
 42 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

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

> <INCHI_KEY>
MGYBYJXAXUBTQF-UHFFFAOYSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.76335951267979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-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>
0.01

> <JCHEM_LOGP>
-0.5888699603333336

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.720847103181473

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.296797205563374

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648685994297134

> <JCHEM_POLAR_SURFACE_AREA>
245.2899999999999

> <JCHEM_REFRACTIVITY>
137.90879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-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

$$$$

Download
3D-SDF for NP0049131 (Scolymoside)
Download
PDB for NP0049131 (Scolymoside)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3   10                                                       
CONECT    3    2   12                                                       
CONECT    4   10   13                                                       
CONECT    5   11   14                                                       
CONECT    6   11   17                                                       
CONECT    7   15   16                                                       
CONECT    8   18   38                                                       
CONECT    9    1   20   39                                                  
CONECT   10    2    4   16                                                  
CONECT   11    5    6   40                                                  
CONECT   12    3   13   28                                                  
CONECT   13    4   12   29                                                  
CONECT   14    5   19   30                                                  
CONECT   15    7   19   31                                                  
CONECT   16    7   10   41                                                  
CONECT   17    6   19   41                                                  
CONECT   18    8   21   42                                                  
CONECT   19   14   15   17                                                  
CONECT   20    9   22   32                                                  
CONECT   21   18   23   33                                                  
CONECT   22   20   24   34                                                  
CONECT   23   21   25   35                                                  
CONECT   24   22   26   36                                                  
CONECT   25   23   27   37                                                  
CONECT   26   24   38   39                                                  
CONECT   27   25   40   42                                                  
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38    8   26                                                       
CONECT   39    9   26                                                       
CONECT   40   11   27                                                       
CONECT   41   16   17                                                       
CONECT   42   18   27                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

Download
3D PDB for NP0049131 (Scolymoside)
Download
SMILES for NP0049131 (Scolymoside)
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
Download
INCHI for NP0049131 (Scolymoside)
InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC27H30O15
Average Mass594.5181 Da
Monoisotopic Mass594.15847 Da
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-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 Name2-(3,4-dihydroxyphenyl)-5-hydroxy-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 Number25694-72-8
SMILES
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3
InChI KeyMGYBYJXAXUBTQF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ammoides pusillaLOTUS Database
Biebersteinia orphanidisLOTUS Database
Campanula persicifoliaLOTUS Database
Citrus limonFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cremanthodium ellisiiLOTUS Database
Cynara scolymusFooDB
Hieracium gymnocephalumLOTUS Database
Hololepis pedunculataLOTUS Database
Launaea nudicaulisLOTUS Database
Lycianthes synantheraLOTUS Database
Meehania urticifoliaLOTUS Database
Mentha aquaticaFooDB
Mentha piperitaLOTUS Database
Mentha spicataFooDB
Mentha x piperitaFooDB
Phlomis nissoliiLOTUS Database
Phoenix dactyliferaFooDB
Pteris creticaLOTUS Database
Pyrus communisFooDB
Saussurea medusaLOTUS Database
Sechium eduleLOTUS Database
Setaria italicaLOTUS Database
Thymbra capitataLOTUS Database
Trachycarpus fortuneiLOTUS Database
Trachycarpus wagnerianusLOTUS Database
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
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.01ALOGPS
logP-0.59ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)7.3ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area245.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity137.91 m³·mol⁻¹ChemAxon
Polarizability57.76 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 IDFDB017830  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVeronicastroside  
METLIN IDNot Available
PubChem Compound12315422  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available