NP-MRD: Showing NP-Card for Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside (NP0046620)

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Record Information

Version

2.0

Created at

2022-03-17 20:08:52 UTC

Updated at

2022-03-17 20:08:52 UTC

NP-MRD ID

NP0046620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241220412D          

 46 50  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -0.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -1.1776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6647   -0.7142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7247    0.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4673    0.4680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1498    0.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5274    1.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    0.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -1.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -2.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   -2.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    0.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922   -2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111   -1.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2899   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2755   -3.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -0.7258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4297   -1.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6890   -0.8224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6332    0.0007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3182    0.4606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0040   -1.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -2.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  2 20  1  0  0  0  0
  9 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  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 32  1  1  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 32  1  6  0  0  0
 40 43  1  1  0  0  0
 39 44  1  6  0  0  0
 38 45  1  1  0  0  0
 45 34  1  0  0  0  0
 42 46  1  1  0  0  0
M  END


  Mrv0541 02241220412D          

 46 50  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -0.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -1.1776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6647   -0.7142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7247    0.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4673    0.4680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1498    0.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5274    1.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    0.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -1.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -2.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   -2.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    0.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922   -2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111   -1.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2899   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2755   -3.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -0.7258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4297   -1.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6890   -0.8224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6332    0.0007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3182    0.4606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0040   -1.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -2.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  2 20  1  0  0  0  0
  9 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  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 32  1  1  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 32  1  6  0  0  0
 40 43  1  1  0  0  0
 39 44  1  6  0  0  0
 38 45  1  1  0  0  0
 45 34  1  0  0  0  0
 42 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0046620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O17/c1-10(31)41-9-17-20(36)23(39)27(46-28-24(40)22(38)19(35)16(8-30)43-28)29(44-17)45-26-21(37)18-14(34)6-13(33)7-15(18)42-25(26)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,27-30,32-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28+,29+/m1/s1

> <INCHI_KEY>
VTDOFKYXFWFKCT-ZNHLPFEVSA-N

> <FORMULA>
C29H32O17

> <MOLECULAR_WEIGHT>
652.5542

> <EXACT_MASS>
652.163949598

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
61.60646159860398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-1.1709802096666668

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.44018259988744

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4338888445326505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
148.8594

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <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  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.901  -1.527   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.515  -2.198   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.241  -1.333   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.353   0.203   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.739   0.874   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.013   0.009   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.851   2.410   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.079   1.068   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.146  -2.004   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.403  -3.734   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.016  -4.405   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.399   0.679   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -12.119  -4.663   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -11.034  -3.569   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -13.608  -4.270   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.714  -6.149   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.443   0.182   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.547  -1.355   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.269  -2.213   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.886  -1.535   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.782   0.001   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.061   0.860   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.607  -2.394   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.373  -3.750   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.930  -2.033   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   46                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20    2                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   21   25   32                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30                                                            
CONECT   32   26   41                                                       
CONECT   33   34   35   36                                                  
CONECT   34   33   45                                                       
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   38   42                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42   32                                                  
CONECT   42   37   41   46                                                  
CONECT   43   40                                                            
CONECT   44   39                                                            
CONECT   45   38   34                                                       
CONECT   46    9   42                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
Kaempferol 3-O-b-D-glucopyranosyl-(1->2)-b-D-6-acetyl-glucopyranoside	Generator
Kaempferol 3-O-β-D-glucopyranosyl-(1->2)-β-D-6-acetyl-glucopyranoside	Generator

Chemical Formula

C₂₉H₃₂O₁₇

Average Mass

652.5542 Da

Monoisotopic Mass

652.16395 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C29H32O17/c1-10(31)41-9-17-20(36)23(39)27(46-28-24(40)22(38)19(35)16(8-30)43-28)29(44-17)45-26-21(37)18-14(34)6-13(33)7-15(18)42-25(26)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,27-30,32-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28+,29+/m1/s1

InChI Key

VTDOFKYXFWFKCT-ZNHLPFEVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Crocus sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Primary alcohol
Organooxygen compound
Alcohol
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	0.08	ALOGPS
logP	-1.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	148.86 m³·mol⁻¹	ChemAxon
Polarizability	61.61 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB005252

KNApSAcK ID

Not Available

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 Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside (NP0046620)

MOL for NP0046620 (Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside)

3D MOL for NP0046620 (Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside)

3D SDF for NP0046620 (Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside)

3D-SDF for NP0046620 (Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside)

PDB for NP0046620 (Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside)

3D PDB for NP0046620 (Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside)

SMILES for NP0046620 (Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside)

INCHI for NP0046620 (Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside)

Structure for NP0046620 (Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside)

3D Structure for NP0046620 (Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside)