Np mrd loader

Showing NP-Card for Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside (NP0046668)

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Record Information
Version2.0
Created at2022-03-17 20:10:55 UTC
Updated at2022-03-17 20:10:55 UTC
NP-MRD IDNP0046668
Secondary Accession NumbersNone
Natural Product Identification
Common NameLeucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046668 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)


  Mrv0541 02241223302D          

 42 46  0  0  0  0            999 V2000
    2.2455    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -3.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -4.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2455   -4.7143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9600   -4.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9600   -3.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2455   -3.0643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6745   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -4.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -5.9518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3268   -6.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6124   -7.1893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1021   -6.7768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1021   -5.9518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8166   -7.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -8.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -7.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -5.5393    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
  9 19  1  0  0  0  0
  8 20  1  0  0  0  0
  3 21  1  0  0  0  0
 27 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 35 41  1  1  0  0  0
 34 42  1  6  0  0  0
M  END
Download

3D MOL for NP0046668 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)

Download
3D SDF for NP0046668 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)

  Mrv0541 02241223302D          

 42 46  0  0  0  0            999 V2000
    2.2455    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -3.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -4.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2455   -4.7143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9600   -4.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9600   -3.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2455   -3.0643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6745   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -4.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -5.9518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3268   -6.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6124   -7.1893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1021   -6.7768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1021   -5.9518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8166   -7.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -8.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -7.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -5.5393    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
  9 19  1  0  0  0  0
  8 20  1  0  0  0  0
  3 21  1  0  0  0  0
 27 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 35 41  1  1  0  0  0
 34 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0046668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(O)C4=C(O)C=C(O)C=C4OC3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-37H,8H2,1H3/t9-,15+,17-,18+,19?,20+,21-,22+,23+,24?,25?,26+,27-/m0/s1

> <INCHI_KEY>
NODFKYJZPMLAJM-PATRHMBYSA-N

> <FORMULA>
C27H34O15

> <MOLECULAR_WEIGHT>
598.5499

> <EXACT_MASS>
598.189770418

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.60204925066715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.3150851346666654

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.674965002518205

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.075635863173353

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490364

> <JCHEM_POLAR_SURFACE_AREA>
248.44999999999993

> <JCHEM_REFRACTIVITY>
136.5092

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046668 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)
Download
PDB for NP0046668 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)
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  C   UNK     0       4.192   0.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.525   1.210   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.859   0.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.859  -1.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.525  -1.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.192  -1.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.858  -1.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.858  -3.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.524  -4.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.191  -3.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.143  -4.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.477  -3.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.477  -1.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.143  -1.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.191  -1.870   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.524  -1.100   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.810  -1.100   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.143  -5.720   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.524  -5.720   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.192  -4.180   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.193   1.210   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.858  -6.490   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.858  -8.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.192  -8.800   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.525  -8.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.525  -6.490   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.192  -5.720   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.859  -5.720   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.859  -8.800   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.192 -10.340   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.524  -8.800   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.524 -10.340   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.143 -10.340   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.477 -11.110   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.477 -12.650   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.143 -13.420   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.191 -12.650   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.191 -11.110   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.524 -13.420   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.143 -14.960   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.810 -13.420   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.810 -10.340   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    7                                                       
CONECT   17   13                                                            
CONECT   18   11                                                            
CONECT   19    9                                                            
CONECT   20    8   27                                                       
CONECT   21    3                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   20   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   38                                                       
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   32   37   33                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

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3D PDB for NP0046668 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)
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SMILES for NP0046668 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(O)C4=C(O)C=C(O)C=C4OC3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
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INCHI for NP0046668 (Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside)
InChI=1S/C27H34O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-37H,8H2,1H3/t9-,15+,17-,18+,19?,20+,21-,22+,23+,24?,25?,26+,27-/m0/s1
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View in JSmol
Synonyms
ValueSource
Leucopelargonidin 3-O-a-L-rhamno-b-D-glucopyranosideGenerator
Leucopelargonidin 3-O-α-L-rhamno-β-D-glucopyranosideGenerator
Chemical FormulaC27H34O15
Average Mass598.5499 Da
Monoisotopic Mass598.18977 Da
IUPAC Name2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol
Traditional Name2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol
CAS Registry NumberNot Available
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(O)C4=C(O)C=C(O)C=C4OC3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C27H34O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-37H,8H2,1H3/t9-,15+,17-,18+,19?,20+,21-,22+,23+,24?,25?,26+,27-/m0/s1
InChI KeyNODFKYJZPMLAJM-PATRHMBYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Eriobotrya japonicaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-3-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • Leucoanthocyanidin-skeleton
    • 

  • 4-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • Flavan
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Chromane
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • 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
logP-0.72ALOGPS
logP-1.3ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.08ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area248.45 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity136.51 m³·mol⁻¹ChemAxon
Polarizability57.6 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 IDFDB005419  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available