NP-MRD: Showing NP-Card for isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside (NP0031416)

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Record Information

Version

2.0

Created at

2021-06-19 22:30:07 UTC

Updated at

2021-06-29 23:59:58 UTC

NP-MRD ID

NP0031416

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside

Provided By

JEOL Database JEOL Logo

Description

Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside is found in Cucumis sativus, Cucumis sativus and Oxalis triangularis. isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside was first documented in 2001 (Abou-Zaid,M. M., et al.). Based on a literature review very few articles have been published on Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306202100303D          

 89 94  0  0  0  0            999 V2000
   -2.4558    3.0243    1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    2.8649    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    3.3060    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    3.9543    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    4.3936    2.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    4.4690    4.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    4.8930    4.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    5.2556    3.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    5.6753    4.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    5.2069    2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    4.7830    1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    2.2665   -0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528    1.8261   -0.7348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5450    1.0253   -2.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9339   -0.2279   -1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -1.0529   -2.8071 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1838   -0.4048    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    0.4978    3.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1153    1.4266    5.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9265    2.3180    4.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6618   -2.8593   -3.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6847   -1.0418   -5.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2030    1.7646   -3.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0  0  0  0
 38 20  1  0  0  0  0
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M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
   -2.4558    3.0243    1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    2.8649    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    3.3060    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    3.9543    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652306202100303D          

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M  END
> <DATABASE_ID>
NP0031416

> <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])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@@]3([H])C3=C(O[H])C([H])=C4OC(=C([H])C(=O)C4=C3O[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2/b10-3+/t23-,24-,28-,29-,31+,32+,33-,34+,35-,36+/m1/s1

> <INCHI_KEY>
RECLDAGWBWVMCW-FLVHHGMVSA-N

> <FORMULA>
C36H36O17

> <MOLECULAR_WEIGHT>
740.6608

> <EXACT_MASS>
740.195249726

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
73.0851605314786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.9088579793333321

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.703721151088819

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1373482817431055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490925210988543

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
179.99410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
   -2.4558    3.0243    1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    2.8649    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    3.3060    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    3.9543    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    4.3936    2.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    4.4690    4.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    4.8930    4.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    5.2556    3.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    5.6753    4.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    5.2069    2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    4.7830    1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    2.2665   -0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528    1.8261   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    1.0253   -2.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9339   -0.2279   -1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -1.0529   -2.8071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1828   -2.3123   -2.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -2.4576   -2.3427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7330   -3.1309   -1.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5657   -2.1868    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -1.0713    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -0.8149   -0.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -0.1985    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -0.4048    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    0.4978    3.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    0.3800    4.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    1.4266    5.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    2.3557    5.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    3.3580    6.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    3.4256    7.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    4.3901    8.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    2.5119    7.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    1.5146    6.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.5966    4.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -1.6256    3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -2.5639    2.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.4793    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -2.3764    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -3.4570    0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -3.5282   -1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -4.4037   -2.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9048   -4.7476   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -5.5818   -3.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -3.7535   -3.5409 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2522   -4.6295   -4.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -3.3649   -3.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2270   -2.7142   -4.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061   -1.3535   -3.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5939   -2.0237   -4.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.0581   -3.9952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8873   -0.3408   -4.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    0.7858   -2.7467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4823    2.0204   -3.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    3.0579    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    4.1546    3.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    4.1918    4.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    4.9341    5.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    5.6890    5.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    5.5077    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    4.7787    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    2.7135   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    1.1925    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512    1.5830   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -0.5681   -3.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -1.4868   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -4.0461   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -0.1165   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    0.6538    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    2.3180    4.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    4.0719    6.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    4.9325    7.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    2.5770    7.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    0.8063    6.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -0.6822    4.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -3.4276    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -5.3388   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -3.8366   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220   -5.2656   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -5.8570   -3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -2.8593   -3.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -5.1213   -4.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -4.2664   -3.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -3.2494   -5.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -2.0226   -3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -2.4884   -4.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    0.5153   -4.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -1.0418   -5.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852    0.2681   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    1.7646   -3.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0
 38 20  1  0
 28 29  1  0
 19 18  1  0
 29 30  2  0
 20 21  2  0
 30 32  1  0
 18 46  1  0
 32 33  2  0
 33 27  1  0
 21 23  1  0
 30 31  1  0
 23 24  2  0
 24 37  1  0
 46 44  1  0
 44 41  1  0
 41 40  1  0
 40 19  1  0
 44 45  1  0
 24 25  1  0
 37 35  1  0
 16 48  1  0
 48 50  1  0
 50 52  1  0
 52 14  1  0
 14 15  1  0
 15 16  1  0
 52 53  1  0
 50 51  1  0
 48 49  1  0
 13 12  1  0
 35 34  1  0
 42 43  1  0
 34 26  2  0
 26 25  1  0
  7  8  2  0
 46 47  1  0
  8 10  1  0
 35 36  2  0
 10 11  2  0
 18 17  1  0
 11  5  1  0
 21 22  1  0
  5  6  2  0
  6  7  1  0
  5  4  1  0
 38 39  1  0
  4  3  2  0
  3  2  1  0
  2 12  1  0
 26 27  1  0
  8  9  1  0
 37 38  2  0
  2  1  2  0
 41 42  1  0
 19 20  1  0
 14 13  1  0
 16 17  1  0
 19 66  1  1
 44 80  1  6
 45 81  1  0
 46 82  1  1
 47 83  1  0
 18 65  1  6
 42 77  1  0
 42 78  1  0
 41 76  1  1
 23 68  1  0
 34 74  1  0
 22 67  1  0
 39 75  1  0
 28 69  1  0
 29 70  1  0
 32 72  1  0
 33 73  1  0
 31 71  1  0
 16 64  1  6
 52 88  1  1
 53 89  1  0
 50 86  1  6
 51 87  1  0
 48 84  1  1
 49 85  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  6
 43 79  1  0
  7 57  1  0
 10 59  1  0
 11 60  1  0
  6 56  1  0
  4 55  1  0
  3 54  1  0
  9 58  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -2.456   3.024   1.672  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.486   2.865   0.950  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.109   3.306   1.249  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.160   3.954   2.392  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.502   4.394   2.798  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.795   4.469   4.167  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.051   4.893   4.610  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.016   5.256   3.678  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.254   5.675   4.063  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.741   5.207   2.318  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.484   4.783   1.877  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.465   2.267  -0.264  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.753   1.826  -0.735  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.545   1.025  -2.027  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.934  -0.228  -1.681  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.647  -1.053  -2.807  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.183  -2.312  -2.319  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.245  -2.458  -2.343  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.733  -3.131  -1.039  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.566  -2.187   0.144  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.404  -1.071   0.330  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.398  -0.815  -0.577  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.233  -0.199   1.406  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.184  -0.405   2.297  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.059   0.498   3.323  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.032   0.380   4.164  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.115   1.427   5.188  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.165   2.356   5.178  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.233   3.358   6.149  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.250   3.426   7.131  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.273   4.390   8.093  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.203   2.512   7.156  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.132   1.515   6.182  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.946  -0.597   4.100  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.802  -1.626   3.061  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.588  -2.564   2.977  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.682  -1.479   2.120  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.486  -2.376   1.059  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.314  -3.457   0.879  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.115  -3.528  -1.107  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.411  -4.404  -2.195  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.905  -4.748  -2.120  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.297  -5.582  -3.208  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.051  -3.753  -3.541  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.252  -4.630  -4.659  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.574  -3.365  -3.530  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.227  -2.714  -4.769  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.906  -1.353  -3.644  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.594  -2.024  -4.881  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.628  -0.058  -3.995  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.887  -0.341  -4.629  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.877   0.786  -2.747  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.482   2.020  -3.138  0.00  0.00           O+0
HETATM   54  H   UNK     0       0.650   3.058   0.519  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.641   4.155   3.103  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.045   4.192   4.905  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.250   4.934   5.676  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.289   5.689   5.033  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.500   5.508   1.600  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.286   4.779   0.809  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.369   2.713  -0.915  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.219   1.192   0.030  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.851   1.583  -2.670  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.893  -0.568  -3.441  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.737  -1.487  -2.483  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.155  -4.046  -0.864  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.975  -0.117  -0.227  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.891   0.654   1.550  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.926   2.318   4.399  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.050   4.072   6.116  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.070   4.933   7.970  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.557   2.577   7.930  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.694   0.806   6.204  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.787  -0.682   4.776  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.023  -3.428   1.562  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.846  -5.339  -2.081  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.513  -3.837  -2.139  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.122  -5.266  -1.179  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.215  -5.857  -3.026  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.662  -2.859  -3.716  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.085  -5.121  -4.477  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.052  -4.266  -3.500  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.681  -3.249  -5.456  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.579  -2.023  -3.095  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.738  -2.488  -4.746  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.053   0.515  -4.733  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.685  -1.042  -5.283  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.585   0.268  -2.088  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.203   1.765  -3.751  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   12    1                                                  
CONECT    3    4    2   54                                                  
CONECT    4    5    3   55                                                  
CONECT    5   11    6    4                                                  
CONECT    6    5    7   56                                                  
CONECT    7    8    6   57                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   58                                                       
CONECT   10    8   11   59                                                  
CONECT   11   10    5   60                                                  
CONECT   12   13    2                                                       
CONECT   13   12   14   61   62                                             
CONECT   14   52   15   13   63                                             
CONECT   15   14   16                                                       
CONECT   16   48   15   17   64                                             
CONECT   17   18   16                                                       
CONECT   18   19   46   17   65                                             
CONECT   19   18   40   20   66                                             
CONECT   20   38   21   19                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   67                                                       
CONECT   23   21   24   68                                                  
CONECT   24   23   37   25                                                  
CONECT   25   24   26                                                       
CONECT   26   34   25   27                                                  
CONECT   27   28   33   26                                                  
CONECT   28   27   29   69                                                  
CONECT   29   28   30   70                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30   71                                                       
CONECT   32   30   33   72                                                  
CONECT   33   32   27   73                                                  
CONECT   34   35   26   74                                                  
CONECT   35   37   34   36                                                  
CONECT   36   35                                                            
CONECT   37   24   35   38                                                  
CONECT   38   20   39   37                                                  
CONECT   39   38   75                                                       
CONECT   40   41   19                                                       
CONECT   41   44   40   42   76                                             
CONECT   42   43   41   77   78                                             
CONECT   43   42   79                                                       
CONECT   44   46   41   45   80                                             
CONECT   45   44   81                                                       
CONECT   46   18   44   47   82                                             
CONECT   47   46   83                                                       
CONECT   48   16   50   49   84                                             
CONECT   49   48   85                                                       
CONECT   50   48   52   51   86                                             
CONECT   51   50   87                                                       
CONECT   52   50   14   53   88                                             
CONECT   53   52   89                                                       
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   16                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   39                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
CONECT   81   45                                                            
CONECT   82   46                                                            
CONECT   83   47                                                            
CONECT   84   48                                                            
CONECT   85   49                                                            
CONECT   86   50                                                            
CONECT   87   51                                                            
CONECT   88   52                                                            
CONECT   89   53                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  188    0
END

RDKit          3D

89 94  0  0  0  0  0  0  0  0999 V2000
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  9 58  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆O₁₇

Average Mass

740.6608 Da

Monoisotopic Mass

740.19525 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@@]3([H])C3=C(O[H])C([H])=C4OC(=C([H])C(=O)C4=C3O[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2/b10-3+/t23-,24-,28-,29-,31+,32+,33-,34+,35-,36+/m1/s1

InChI Key

RECLDAGWBWVMCW-FLVHHGMVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cucumis sativus	LOTUS Database	35616633
Cucumis sativus L.	JEOL database	Abou-Zaid,M. M., et al, Phytochemistry 58, 167 (2001)
Oxalis triangularis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
C-glycosyl compound
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Pyran
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Heteroaromatic compound
Vinylogous acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Ether
Dialkyl ether
Primary alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
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	1.47	ALOGPS
logP	0.91	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.14	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.99 m³·mol⁻¹	ChemAxon
Polarizability	73.09 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

FDB001703

KNApSAcK ID

Not Available

Chemspider ID

59696236

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100952216

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abou-Zaid,M. M., et al. (2001). Abou-Zaid,M. M., et al, Phytochemistry 58, 167 (2001) . Phytochem..

Showing NP-Card for isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside (NP0031416)

MOL for NP0031416 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside)

3D MOL for NP0031416 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside)

3D SDF for NP0031416 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside)

3D-SDF for NP0031416 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside)

PDB for NP0031416 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside)

3D PDB for NP0031416 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside)

SMILES for NP0031416 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside)

INCHI for NP0031416 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside)

Structure for NP0031416 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside)

3D Structure for NP0031416 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside)