NP-MRD: Showing NP-Card for Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) (NP0046613)

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Record Information

Version

2.0

Created at

2022-03-17 20:08:45 UTC

Updated at

2022-03-17 20:08:45 UTC

NP-MRD ID

NP0046613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside)

Description

Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) is found in Coriandrum sativum.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241220392D          

 42 46  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
   -4.9859    0.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919   -0.7735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2805   -1.1912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5630   -0.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5570    0.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2684    0.4587    0.0000 C   0  0  2  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
   -5.7094   -1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -1.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -2.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -1.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -2.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.4483    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
  9 27  1  0  0  0  0
  2 20  1  0  0  0  0
 21 22  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
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 24 38  1  6  0  0  0
 22 28  1  6  0  0  0
 23 41  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 40  1  0  0  0  0
 25 42  1  6  0  0  0
M  END


  Mrv0541 02241220392D          

 42 46  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
   -4.9859    0.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919   -0.7735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2805   -1.1912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5630   -0.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5570    0.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2684    0.4587    0.0000 C   0  0  2  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
   -5.7094   -1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -1.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -2.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -1.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -2.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.4483    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
  9 27  1  0  0  0  0
  2 20  1  0  0  0  0
 21 22  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
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 24 38  1  6  0  0  0
 22 28  1  6  0  0  0
 23 41  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 40  1  0  0  0  0
 25 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0046613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[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](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c1-14-24(36)28(41-22(35)11-4-15-2-7-17(31)8-3-15)26(38)30(39-14)42-29-25(37)23-20(34)12-19(33)13-21(23)40-27(29)16-5-9-18(32)10-6-16/h2-14,24,26,28,30-34,36,38H,1H3/b11-4+/t14-,24-,26+,28+,30-/m0/s1

> <INCHI_KEY>
DAIIZVGCRDFTIV-SRWXCESMSA-N

> <FORMULA>
C30H26O12

> <MOLECULAR_WEIGHT>
578.5202

> <EXACT_MASS>
578.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
58.051159714302095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.9359653886666663

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.395338330863908

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433419571881252

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627257178830079

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
147.29950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.73e-02 g/l

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

> <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      -9.307   0.096   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.318  -1.444   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.990  -2.224   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.651  -1.463   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.640   0.077   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.968   0.856   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.658  -2.204   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.726  -2.466   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.108  -1.171   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.647  -1.246   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.351  -2.615   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.517  -3.910   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.021  -3.835   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.264  -2.391   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.084  -3.694   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.622  -3.615   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.323  -2.243   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.460  -4.907   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.889  -2.690   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.001  -3.764   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.300   0.837   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   27                                                  
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   28                                                  
CONECT   23   22   24   41                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24   26   42                                                  
CONECT   26   25   21   27                                                  
CONECT   27    9   26                                                       
CONECT   28   22                                                            
CONECT   29   30   34   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   29   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   24   37                                                       
CONECT   39   37                                                            
CONECT   40   32                                                            
CONECT   41   23                                                            
CONECT   42   25                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
Kaempferol 3-O-a-L-(3-trans-p-coumaroyl-rhamnopyranoside)	Generator
Kaempferol 3-O-α-L-(3-trans-p-coumaroyl-rhamnopyranoside)	Generator

Chemical Formula

C₃₀H₂₆O₁₂

Average Mass

578.5202 Da

Monoisotopic Mass

578.14243 Da

IUPAC Name

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

Traditional Name

(2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

C[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](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O

InChI Identifier

InChI=1S/C30H26O12/c1-14-24(36)28(41-22(35)11-4-15-2-7-17(31)8-3-15)26(38)30(39-14)42-29-25(37)23-20(34)12-19(33)13-21(23)40-27(29)16-5-9-18(32)10-6-16/h2-14,24,26,28,30-34,36,38H,1H3/b11-4+/t14-,24-,26+,28+,30-/m0/s1

InChI Key

DAIIZVGCRDFTIV-SRWXCESMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coriandrum sativum	LOTUS Database	35616633
Coriandrum sativum L.	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
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Styrene
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Pyran
Benzenoid
Oxane
Fatty acyl
Monosaccharide
Enoate ester
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Organooxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
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	3.68	ALOGPS
logP	3.94	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.3 m³·mol⁻¹	ChemAxon
Polarizability	58.05 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

FDB005201

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

16747731

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-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) (NP0046613)

MOL for NP0046613 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

3D MOL for NP0046613 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

3D SDF for NP0046613 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

3D-SDF for NP0046613 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

PDB for NP0046613 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

3D PDB for NP0046613 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

SMILES for NP0046613 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

INCHI for NP0046613 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

Structure for NP0046613 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

3D Structure for NP0046613 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))