NP-MRD: Showing NP-Card for Kaempferol 3-(3'',6''-di-p-coumaroylgalactoside) (NP0334883)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-10 22:55:13 UTC

Updated at

2024-09-10 22:55:13 UTC

NP-MRD ID

NP0334883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 3-(3'',6''-di-p-coumaroylgalactoside)

Description

Based on a literature review very few articles have been published on Kaempferol 3-(3'',6''-di-p-coumaroylgalactoside).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301272D          

 54 59  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    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
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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
    0.0000    0.0000    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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    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
    2.8579   -4.1250    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
    3.5724   -2.8875    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
    3.5724   -3.7125    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    1.4289    0.0000    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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  2  0  0  0  0
 16  6  2  0  0  0  0
 20  1  2  0  0  0  0
 20  2  1  0  0  0  0
 20  5  1  0  0  0  0
 21  3  2  0  0  0  0
 21  4  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  2  0  0  0  0
 22  8  1  0  0  0  0
 23  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  2  0  0  0  0
 29 19  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 36 22  1  0  0  0  0
 37 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38 34  1  0  0  0  0
 38 36  2  0  0  0  0
 39 35  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 30  2  0  0  0  0
 46 31  2  0  0  0  0
 47 33  1  0  0  0  0
 48 34  2  0  0  0  0
 49 35  1  0  0  0  0
 50 19  1  0  0  0  0
 50 30  1  0  0  0  0
 51 28  1  0  0  0  0
 51 36  1  0  0  0  0
 52 29  1  0  0  0  0
 52 39  1  0  0  0  0
 53 31  1  0  0  0  0
 53 37  1  0  0  0  0
 54 38  1  0  0  0  0
 54 39  1  0  0  0  0
M  END


  Mrv2104 05262301272D          

 54 59  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    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
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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
    0.0000    0.0000    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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    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
    2.8579   -4.1250    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
    3.5724   -2.8875    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
    3.5724   -3.7125    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    1.4289    0.0000    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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  2  0  0  0  0
 16  6  2  0  0  0  0
 20  1  2  0  0  0  0
 20  2  1  0  0  0  0
 20  5  1  0  0  0  0
 21  3  2  0  0  0  0
 21  4  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  2  0  0  0  0
 22  8  1  0  0  0  0
 23  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  2  0  0  0  0
 29 19  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 36 22  1  0  0  0  0
 37 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38 34  1  0  0  0  0
 38 36  2  0  0  0  0
 39 35  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 30  2  0  0  0  0
 46 31  2  0  0  0  0
 47 33  1  0  0  0  0
 48 34  2  0  0  0  0
 49 35  1  0  0  0  0
 50 19  1  0  0  0  0
 50 30  1  0  0  0  0
 51 28  1  0  0  0  0
 51 36  1  0  0  0  0
 52 29  1  0  0  0  0
 52 39  1  0  0  0  0
 53 31  1  0  0  0  0
 53 37  1  0  0  0  0
 54 38  1  0  0  0  0
 54 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)37(53-31(46)16-6-21-3-11-24(41)12-4-21)35(49)39(52-29)54-38-34(48)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,33,35,37,39-44,47,49H,19H2/b15-5+,16-6+

> <INCHI_KEY>
NFSCOXCDAAETPI-IAGONARPNA-N

> <FORMULA>
C39H32O15

> <MOLECULAR_WEIGHT>
740.67

> <EXACT_MASS>
740.17412033

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
74.0403565748957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
5.619380818333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.845544823886505

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371531596270578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6641665944578974

> <JCHEM_POLAR_SURFACE_AREA>
238.9699999999999

> <JCHEM_REFRACTIVITY>
190.39180000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.671 -14.630   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9   20                                                       
CONECT    2   10   20                                                       
CONECT    3   11   21                                                       
CONECT    4   12   21                                                       
CONECT    5   15   20                                                       
CONECT    6   16   21                                                       
CONECT    7   13   22                                                       
CONECT    8   14   22                                                       
CONECT    9    1   23                                                       
CONECT   10    2   23                                                       
CONECT   11    3   24                                                       
CONECT   12    4   24                                                       
CONECT   13    7   25                                                       
CONECT   14    8   25                                                       
CONECT   15    5   30                                                       
CONECT   16    6   31                                                       
CONECT   17   26   27                                                       
CONECT   18   26   28                                                       
CONECT   19   29   50                                                       
CONECT   20    1    2    5                                                  
CONECT   21    3    4    6                                                  
CONECT   22    7    8   36                                                  
CONECT   23    9   10   40                                                  
CONECT   24   11   12   41                                                  
CONECT   25   13   14   42                                                  
CONECT   26   17   18   43                                                  
CONECT   27   17   32   44                                                  
CONECT   28   18   32   51                                                  
CONECT   29   19   33   52                                                  
CONECT   30   15   45   50                                                  
CONECT   31   16   46   53                                                  
CONECT   32   27   28   34                                                  
CONECT   33   29   37   47                                                  
CONECT   34   32   38   48                                                  
CONECT   35   37   39   49                                                  
CONECT   36   22   38   51                                                  
CONECT   37   33   35   53                                                  
CONECT   38   34   36   54                                                  
CONECT   39   35   52   54                                                  
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   19   30                                                       
CONECT   51   28   36                                                       
CONECT   52   29   39                                                       
CONECT   53   31   37                                                       
CONECT   54   38   39                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₃₂O₁₅

Average Mass

740.6700 Da

Monoisotopic Mass

740.17412 Da

IUPAC Name

(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)37(53-31(46)16-6-21-3-11-24(41)12-4-21)35(49)39(52-29)54-38-34(48)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,33,35,37,39-44,47,49H,19H2/b15-5+,16-6+

InChI Key

NFSCOXCDAAETPI-IAGONARPNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	5.62	ChemAxon
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.97 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	190.39 m³·mol⁻¹	ChemAxon
Polarizability	74.04 Å³	ChemAxon
Number of Rings	6	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

Not Available

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-(3'',6''-di-p-coumaroylgalactoside) (NP0334883)

MOL for NP0334883 (Kaempferol 3-(3'',6''-di-p-coumaroylgalactoside))

3D MOL for NP0334883 (Kaempferol 3-(3'',6''-di-p-coumaroylgalactoside))

3D SDF for NP0334883 (Kaempferol 3-(3'',6''-di-p-coumaroylgalactoside))

3D-SDF for NP0334883 (Kaempferol 3-(3'',6''-di-p-coumaroylgalactoside))

PDB for NP0334883 (Kaempferol 3-(3'',6''-di-p-coumaroylgalactoside))

3D PDB for NP0334883 (Kaempferol 3-(3'',6''-di-p-coumaroylgalactoside))

SMILES for NP0334883 (Kaempferol 3-(3'',6''-di-p-coumaroylgalactoside))

INCHI for NP0334883 (Kaempferol 3-(3'',6''-di-p-coumaroylgalactoside))

Structure for NP0334883 (Kaempferol 3-(3'',6''-di-p-coumaroylgalactoside))

3D Structure for NP0334883 (Kaempferol 3-(3'',6''-di-p-coumaroylgalactoside))