Np mrd loader

Showing NP-Card for 3-O-[6-O-(E)-feruloyl-2-O-{6-O-(E)-p-coumaroyl-beta-D-glucopyranosyl}-bet+ (NP0039974)

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Record Information
Version2.0
Created at2021-06-20 22:15:22 UTC
Updated at2021-06-30 00:13:36 UTC
NP-MRD IDNP0039974
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-O-[6-O-(E)-feruloyl-2-O-{6-O-(E)-p-coumaroyl-beta-D-glucopyranosyl}-bet+
Provided ByJEOL DatabaseJEOL Logo
Description{[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. 3-O-[6-O-(E)-feruloyl-2-O-{6-O-(E)-p-coumaroyl-beta-D-glucopyranosyl}-bet+ is found in Raphanus sativus. 3-O-[6-O-(E)-feruloyl-2-O-{6-O-(E)-p-coumaroyl-beta-D-glucopyranosyl}-bet+ was first documented in 2010 (Tamura, S., et al.). Based on a literature review very few articles have been published on {[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0039974 (3-O-[6-O-(E)-feruloyl-2-O-{6-O-(E)-p-coumaroyl-beta-D-glucopyranosyl}-bet+)


  Mrv1652306212100153D          

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  1 78  1  0  0  0  0
  1 79  1  0  0  0  0
  1 80  1  0  0  0  0
M  CHG  1  37   1
M  END
Download

3D MOL for NP0039974 (3-O-[6-O-(E)-feruloyl-2-O-{6-O-(E)-p-coumaroyl-beta-D-glucopyranosyl}-bet+)

     RDKit          3D

132139  0  0  0  0  0  0  0  0999 V2000
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  1 80  1  0
M  CHG  1  37   1
M  END
Download

3D SDF for NP0039974 (3-O-[6-O-(E)-feruloyl-2-O-{6-O-(E)-p-coumaroyl-beta-D-glucopyranosyl}-bet+)


  Mrv1652306212100153D          

132139  0  0  0  0            999 V2000
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M  CHG  1  37   1
M  END
> <DATABASE_ID>
NP0039974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC4=C([O+]=C5C([H])=C(O[H])C([H])=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C5=C4[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H54O25/c1-68-33-16-24(4-13-30(33)57)6-15-39(59)70-22-37-42(62)45(65)49(77-51-47(67)44(64)41(61)36(75-51)21-69-38(58)14-5-23-2-9-26(54)10-3-23)52(76-37)73-34-19-29-31(71-48(34)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)43(63)40(60)35(20-53)74-50/h2-19,35-37,40-47,49-53,60-67H,20-22H2,1H3,(H3-,54,55,56,57,58,59)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1

> <INCHI_KEY>
ADRQHOVCGUZFHO-NELIWPSSSA-O

> <FORMULA>
C52H55O25

> <MOLECULAR_WEIGHT>
1079.986

> <EXACT_MASS>
1079.302693691

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
104.39388999439879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.4660999999999973

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.319655212130558

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.658940290972364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
393.3400000000001

> <JCHEM_REFRACTIVITY>
268.39470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0039974 (3-O-[6-O-(E)-feruloyl-2-O-{6-O-(E)-p-coumaroyl-beta-D-glucopyranosyl}-bet+)

     RDKit          3D

132139  0  0  0  0  0  0  0  0999 V2000
   -3.3430   -5.4309   -1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -5.9262   -0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -5.0165    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966   -3.6396    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -2.8064    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115   -1.3555    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -0.4374    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    0.9933    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    1.4397    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    1.6821    2.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    3.1035    2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    3.4430    2.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0068    2.8135    1.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    3.0466    0.9364 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8578    2.3623   -0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.9931   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.1833    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -1.2107    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -2.0629    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -1.4912    2.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -1.9665    3.9008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0655   -2.9403    4.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -3.4337    5.7419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5875   -4.5015    6.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -4.9978    7.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -2.2943    6.7692 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1527   -2.7288    7.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -1.1954    6.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4742   -0.0566    7.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -0.7430    4.8234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8703    0.2235    4.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -3.4374    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -3.9731    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -5.2995   -0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -3.1658   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -1.7953   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4183    0.3858   -3.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6762    2.2087   -4.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503    2.7199   -5.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    2.9048   -3.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    2.3380   -2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620    4.5554    0.7296 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0814    4.7183    0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    5.9453   -0.1135 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6976    6.0706   -1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987    7.2407   -2.0830 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9792    7.3408   -3.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    6.0363   -3.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    5.4284   -3.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    5.9330   -2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    4.0061   -3.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    3.1964   -3.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    1.7427   -3.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    1.0824   -4.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -0.3114   -4.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -1.0432   -3.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -2.4032   -3.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -0.4046   -2.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    0.9849   -2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    7.1438   -2.5784 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8573    8.3026   -3.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    7.0159   -1.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7206    6.7907   -1.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    5.8632   -0.4452 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7644    5.8894    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    5.3298    1.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2132    6.7468    1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    4.9630    2.2446 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1159   -3.3826    2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4285    3.5832    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    3.4603    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    3.0214    3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    2.6846    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7959   -2.4080    3.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -3.9217    5.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 79  1  0
  1 80  1  0
M  CHG  1  37   1
M  END
Download

PDB for NP0039974 (3-O-[6-O-(E)-feruloyl-2-O-{6-O-(E)-p-coumaroyl-beta-D-glucopyranosyl}-bet+)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.343  -5.431  -1.970  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.368  -5.926  -0.635  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.634  -5.016   0.354  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.797  -3.640   0.190  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.013  -2.806   1.303  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.112  -1.355   1.083  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.691  -0.437   1.967  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.683   0.993   1.605  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.042   1.440   0.530  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.161   1.682   2.649  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.009   3.103   2.459  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.516   3.443   2.314  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.007   2.813   1.127  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.390   3.047   0.936  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.858   2.362  -0.244  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.924   0.993  -0.277  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.379   0.183   0.717  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.330  -1.211   0.582  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.241  -2.063   1.548  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.774  -1.491   2.672  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.195  -1.966   3.901  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.065  -2.940   4.481  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.597  -3.434   5.742  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.587  -4.502   6.230  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.203  -4.998   7.507  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.450  -2.294   6.769  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.153  -2.729   7.991  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.443  -1.195   6.193  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.474  -0.057   7.066  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.052  -0.743   4.823  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.870   0.224   4.284  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.351  -3.437   1.328  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.139  -3.973   0.146  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.026  -5.300  -0.134  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.760  -3.166  -0.796  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.853  -1.795  -0.576  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.546  -1.033  -1.544  0.00  0.00           O+1
HETATM   38  C   UNK     0       1.528   0.395  -1.405  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.254   1.069  -2.505  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.418   0.386  -3.729  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.109   0.953  -4.803  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.676   2.209  -4.664  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.350   2.720  -5.729  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.562   2.905  -3.470  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.856   2.338  -2.400  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.662   4.555   0.730  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.081   4.718   0.540  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.450   5.945  -0.114  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.698   6.071  -1.316  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.999   7.241  -2.083  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.979   7.341  -3.234  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.718   6.036  -3.791  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.387   5.428  -3.276  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.223   5.933  -2.543  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.386   4.006  -3.678  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.312   3.196  -3.138  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.396   1.743  -3.322  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.948   1.082  -4.472  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.036  -0.311  -4.572  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.578  -1.043  -3.522  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.649  -2.403  -3.562  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.061  -0.405  -2.390  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.979   0.985  -2.296  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.447   7.144  -2.578  0.00  0.00           C+0
HETATM   65  O   UNK     0       3.857   8.303  -3.309  0.00  0.00           O+0
HETATM   66  C   UNK     0       4.371   7.016  -1.360  0.00  0.00           C+0
HETATM   67  O   UNK     0       5.721   6.791  -1.803  0.00  0.00           O+0
HETATM   68  C   UNK     0       3.955   5.863  -0.445  0.00  0.00           C+0
HETATM   69  O   UNK     0       4.764   5.889   0.741  0.00  0.00           O+0
HETATM   70  C   UNK     0       0.140   5.330   1.948  0.00  0.00           C+0
HETATM   71  O   UNK     0       0.213   6.747   1.736  0.00  0.00           O+0
HETATM   72  C   UNK     0      -1.321   4.963   2.245  0.00  0.00           C+0
HETATM   73  O   UNK     0      -1.726   5.605   3.458  0.00  0.00           O+0
HETATM   74  C   UNK     0      -4.116  -3.383   2.578  0.00  0.00           C+0
HETATM   75  C   UNK     0      -3.958  -4.758   2.749  0.00  0.00           C+0
HETATM   76  C   UNK     0      -3.710  -5.555   1.642  0.00  0.00           C+0
HETATM   77  O   UNK     0      -3.530  -6.896   1.840  0.00  0.00           O+0
HETATM   78  H   UNK     0      -2.522  -4.721  -2.107  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.305  -4.985  -2.246  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.164  -6.279  -2.638  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.736  -3.189  -0.797  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.497  -1.041   0.114  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.286  -0.694   2.937  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.429   3.583   3.349  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.577   3.460   1.592  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.987   3.021   3.179  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.967   2.685   1.799  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.067   0.620   1.608  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.796  -2.408   3.716  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.377  -3.922   5.603  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.623  -5.333   5.518  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.599  -4.088   6.301  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.801  -5.741   7.715  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.431  -1.871   7.020  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.265  -3.590   8.223  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.482  -1.541   6.125  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.620  -0.428   7.962  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.015  -0.226   4.920  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.088   0.799   5.048  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.844  -4.070   2.063  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.582  -5.728   0.499  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.165  -3.585  -1.710  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.002  -0.614  -3.856  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.216   0.408  -5.738  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.806   3.537  -5.465  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.021   3.881  -3.348  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.812   2.912  -1.477  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.122   4.874  -0.169  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.264   6.788   0.558  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.883   8.139  -1.462  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.056   7.806  -2.868  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.340   7.986  -4.040  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.399   3.672  -4.342  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.053   3.616  -2.455  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.529   1.640  -5.307  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.673  -0.799  -5.473  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.502  -2.686  -4.483  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.523  -0.975  -1.591  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.378   1.476  -1.409  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.588   6.273  -3.229  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.542   8.216  -4.226  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.396   7.956  -0.794  0.00  0.00           H+0
HETATM  123  H   UNK     0       5.926   7.548  -2.389  0.00  0.00           H+0
HETATM  124  H   UNK     0       4.175   4.908  -0.936  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.684   5.998   0.426  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.773   5.128   2.820  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.403   7.164   2.370  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.950   5.380   1.448  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.134   5.335   4.184  0.00  0.00           H+0
HETATM  130  H   UNK     0      -4.318  -2.772   3.455  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.035  -5.203   3.736  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.537  -7.296   0.948  0.00  0.00           H+0
CONECT    1    2   78   79   80                                             
CONECT    2    3    1                                                       
CONECT    3   76    4    2                                                  
CONECT    4    5    3   81                                                  
CONECT    5   74    4    6                                                  
CONECT    6    5    7   82                                                  
CONECT    7    6    8   83                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   12   10   84   85                                             
CONECT   12   72   13   11   86                                             
CONECT   13   12   14                                                       
CONECT   14   46   13   15   87                                             
CONECT   15   16   14                                                       
CONECT   16   17   38   15                                                  
CONECT   17   18   16   88                                                  
CONECT   18   19   36   17                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   30   22   20   89                                             
CONECT   22   23   21                                                       
CONECT   23   26   22   24   90                                             
CONECT   24   23   25   91   92                                             
CONECT   25   24   93                                                       
CONECT   26   27   28   23   94                                             
CONECT   27   26   95                                                       
CONECT   28   29   30   26   96                                             
CONECT   29   28   97                                                       
CONECT   30   31   21   28   98                                             
CONECT   31   30   99                                                       
CONECT   32   33   19  100                                                  
CONECT   33   35   34   32                                                  
CONECT   34   33  101                                                       
CONECT   35   36   33  102                                                  
CONECT   36   35   18   37                                                  
CONECT   37   36   38                                                       
CONECT   38   16   37   39                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41  103                                                  
CONECT   41   40   42  104                                                  
CONECT   42   41   44   43                                                  
CONECT   43   42  105                                                       
CONECT   44   42   45  106                                                  
CONECT   45   44   39  107                                                  
CONECT   46   47   14   70  108                                             
CONECT   47   46   48                                                       
CONECT   48   49   68   47  109                                             
CONECT   49   50   48                                                       
CONECT   50   64   49   51  110                                             
CONECT   51   50   52  111  112                                             
CONECT   52   51   53                                                       
CONECT   53   55   52   54                                                  
CONECT   54   53                                                            
CONECT   55   56   53  113                                                  
CONECT   56   57   55  114                                                  
CONECT   57   58   56   63                                                  
CONECT   58   57   59  115                                                  
CONECT   59   58   60  116                                                  
CONECT   60   62   61   59                                                  
CONECT   61   60  117                                                       
CONECT   62   60   63  118                                                  
CONECT   63   62   57  119                                                  
CONECT   64   50   65   66  120                                             
CONECT   65   64  121                                                       
CONECT   66   67   68   64  122                                             
CONECT   67   66  123                                                       
CONECT   68   48   66   69  124                                             
CONECT   69   68  125                                                       
CONECT   70   71   46   72  126                                             
CONECT   71   70  127                                                       
CONECT   72   73   70   12  128                                             
CONECT   73   72  129                                                       
CONECT   74   75    5  130                                                  
CONECT   75   76   74  131                                                  
CONECT   76    3   75   77                                                  
CONECT   77   76  132                                                       
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    1                                                            
CONECT   81    4                                                            
CONECT   82    6                                                            
CONECT   83    7                                                            
CONECT   84   11                                                            
CONECT   85   11                                                            
CONECT   86   12                                                            
CONECT   87   14                                                            
CONECT   88   17                                                            
CONECT   89   21                                                            
CONECT   90   23                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   48                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   55                                                            
CONECT  114   56                                                            
CONECT  115   58                                                            
CONECT  116   59                                                            
CONECT  117   61                                                            
CONECT  118   62                                                            
CONECT  119   63                                                            
CONECT  120   64                                                            
CONECT  121   65                                                            
CONECT  122   66                                                            
CONECT  123   67                                                            
CONECT  124   68                                                            
CONECT  125   69                                                            
CONECT  126   70                                                            
CONECT  127   71                                                            
CONECT  128   72                                                            
CONECT  129   73                                                            
CONECT  130   74                                                            
CONECT  131   75                                                            
CONECT  132   77                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  278    0
END
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3D PDB for NP0039974 (3-O-[6-O-(E)-feruloyl-2-O-{6-O-(E)-p-coumaroyl-beta-D-glucopyranosyl}-bet+)

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SMILES for NP0039974 (3-O-[6-O-(E)-feruloyl-2-O-{6-O-(E)-p-coumaroyl-beta-D-glucopyranosyl}-bet+)
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC4=C([O+]=C5C([H])=C(O[H])C([H])=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C5=C4[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]
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INCHI for NP0039974 (3-O-[6-O-(E)-feruloyl-2-O-{6-O-(E)-p-coumaroyl-beta-D-glucopyranosyl}-bet+)
InChI=1S/C52H54O25/c1-68-33-16-24(4-13-30(33)57)6-15-39(59)70-22-37-42(62)45(65)49(77-51-47(67)44(64)41(61)36(75-51)21-69-38(58)14-5-23-2-9-26(54)10-3-23)52(76-37)73-34-19-29-31(71-48(34)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)43(63)40(60)35(20-53)74-50/h2-19,35-37,40-47,49-53,60-67H,20-22H2,1H3,(H3-,54,55,56,57,58,59)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC52H55O25
Average Mass1079.9860 Da
Monoisotopic Mass1079.30269 Da
IUPAC Name3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
Traditional Name3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC4=C([O+]=C5C([H])=C(O[H])C([H])=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C5=C4[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]
InChI Identifier
InChI=1S/C52H54O25/c1-68-33-16-24(4-13-30(33)57)6-15-39(59)70-22-37-42(62)45(65)49(77-51-47(67)44(64)41(61)36(75-51)21-69-38(58)14-5-23-2-9-26(54)10-3-23)52(76-37)73-34-19-29-31(71-48(34)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)43(63)40(60)35(20-53)74-50/h2-19,35-37,40-47,49-53,60-67H,20-22H2,1H3,(H3-,54,55,56,57,58,59)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1
InChI KeyADRQHOVCGUZFHO-NELIWPSSSA-O
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Raphanus sativusJEOL database
    • Tamura, S., et al, Chem. Pharm. Bull. 58, 1259 (2010)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentAnthocyanidin 3-O-6-p-coumaroyl glycosides  
Alternative Parents
Substituents
  • Anthocyanidin 3-o-6-p-coumaroyl-glycoside
    • 

  • Anthocyanidin-3-o-glycoside
    • 

  • Anthocyanidin-5-o-glycoside
    • 

  • Anthocyanin
    • 

  • Flavonoid-3-o-glycoside
    • 

  • 4'-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Anthocyanidin
    • 

  • Phenolic glycoside
    • 

  • Coumaric acid ester
    • 

  • Cinnamic acid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • Benzopyran
    • 

  • Methoxyphenol
    • 

  • 1-benzopyran
    • 

  • Styrene
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Heteroaromatic compound
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic cation
    • 

  • 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
logP2.27ALOGPS
logP2.47ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)6.66ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area393.34 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity268.39 m³·mol⁻¹ChemAxon
Polarizability104.39 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46930686  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Tamura, S., et al. (2010). Tamura, S., et al, Chem. Pharm. Bull. 58, 1259 (2010). Chem. Pharm. Bull..