NP-MRD: Showing NP-Card for Alatanin C (NP0054555)

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Record Information

Version

2.0

Created at

2022-04-28 00:52:24 UTC

Updated at

2022-04-28 00:52:24 UTC

NP-MRD ID

NP0054555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alatanin C

Description

{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)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. Alatanin C is found in Dioscorea alata and purple yam tubers. Based on a literature review very few articles have been published on {[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202522D          

 58 63  0  0  1  0            999 V2000
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  6  0  0  0
  4 26  1  1  0  0  0
  3 27  1  6  0  0  0
  1 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 33 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 38 51  1  0  0  0  0
 36 52  1  0  0  0  0
 31 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 29 55  1  0  0  0  0
 55 56  1  6  0  0  0
 54 57  1  1  0  0  0
 53 58  1  6  0  0  0
M  CHG  1  41   1
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   11.1794    3.4197    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7242    2.1319    1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0323    0.9671    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7431    1.0194    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328   -0.1101   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6870    0.0671   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979   -0.9159   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700   -0.6289   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    0.5549   -1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -1.5876   -1.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -1.3456   -2.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -0.6687   -1.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2743   -0.4857   -2.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.2087   -1.4202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7710    0.4132   -2.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    1.6706   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    1.7733   -0.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9597    1.0475   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    1.5479    0.0587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0197    0.6848    0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473   -0.1467    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130   -1.2645    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945   -2.2210    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950   -3.3186    2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741   -3.4428    2.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9031   -4.2888    2.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2131   -4.1703    2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1418   -5.1520    2.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5910   -3.0905    1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7101   -2.0993    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1049   -1.0962    0.7001 O   0  0  0  0  0  3  0  0  0  0  0  0
   -7.2611   -0.1252    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8537    0.9315   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2342    1.1488   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8615    2.0795   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1638    2.8422   -2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7945    3.7988   -2.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8059    2.6490   -2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956    3.4086   -3.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2009    1.6874   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973    2.2402    1.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7001    2.6034    2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    3.5071    0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3352    4.1598    2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    3.2175   -0.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2276    3.9943   -1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -1.5740   -1.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0808   -1.4560    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -2.4657   -0.8107 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0804   -3.3125   -1.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -1.6734   -0.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8822   -1.1139    0.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6310   -1.3316    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9251   -1.4092    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989   -2.6528    0.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263   -3.8268    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6363   -0.2645    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9316   -0.3552    1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0242    4.1635    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6922    3.4728    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4248    3.6707    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888    2.0200    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    1.0667   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2466   -1.9232   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -2.2644   -2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -0.6885   -3.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.3085   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    0.4137   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    2.2900   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    2.1050   -2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    1.2379    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969    2.4151   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802   -1.3159    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -2.8546    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5975   -5.1311    3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3112   -5.9607    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6174   -2.9630    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7826    0.5675    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9477    2.2554   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7792    3.9997   -2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    4.1008   -3.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1547    1.5245   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    1.6131    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3789    2.9387    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468    4.1528    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    5.1015    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    3.5681    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    4.0097   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -1.9637   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -1.4662    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -3.0806    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -4.2392   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -2.4443   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -0.5514    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0913   -2.2556   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -3.8294    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3752   -4.7057    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6476   -3.8494   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267   -1.2712    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 32  1  0
 32 31  2  0
 31 30  1  0
 30 29  2  0
 29 27  1  0
 27 28  1  0
 27 26  2  0
 26 24  1  0
 24 25  1  0
 24 23  2  0
 23 22  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 19 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
  5 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 54 57  2  0
 57 58  1  0
 57  3  1  0
 51 12  1  0
 45 17  1  0
 22 21  2  0
 40 33  1  0
 23 30  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  4 62  1  0
  6 63  1  0
  7 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  1
 14 68  1  1
 16 69  1  0
 16 70  1  0
 17 71  1  1
 19 72  1  6
 29 77  1  0
 28 76  1  0
 26 75  1  0
 25 74  1  0
 22 73  1  0
 34 78  1  0
 35 79  1  0
 37 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  1
 42 84  1  0
 43 85  1  6
 44 86  1  0
 45 87  1  1
 46 88  1  0
 47 89  1  6
 48 90  1  0
 49 91  1  1
 50 92  1  0
 51 93  1  1
 52 94  1  0
 53 95  1  0
 56 96  1  0
 56 97  1  0
 56 98  1  0
 58 99  1  0
M  CHG  1  31   1
M  END


  Mrv1652304282202522D          

 58 63  0  0  1  0            999 V2000
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  6  0  0  0
  4 26  1  1  0  0  0
  3 27  1  6  0  0  0
  1 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 33 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 38 51  1  0  0  0  0
 36 52  1  0  0  0  0
 31 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 29 55  1  0  0  0  0
 55 56  1  6  0  0  0
 54 57  1  1  0  0  0
 53 58  1  6  0  0  0
M  CHG  1  41   1
M  END
> <DATABASE_ID>
NP0054555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@@H]3O[C@@H](OC4=C([O+]=C5C=C(O)C=C(O)C5=C4)C4=CC=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-13-26-30(45)32(47)34(49)37(57-26)54-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-20(41)10-17(39)11-22(18)55-36(25)16-4-5-19(40)21(42)9-16/h3-12,26-27,30-35,37-38,45-50H,13-14H2,1-2H3,(H4-,39,40,41,42,43,44)/p+1/t26-,27+,30-,31-,32+,33+,34-,35-,37-,38-/m1/s1

> <INCHI_KEY>
UOEASSRAYLSNGX-ROUDSSILSA-O

> <FORMULA>
C38H41O20

> <MOLECULAR_WEIGHT>
817.725

> <EXACT_MASS>
817.21857014

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
78.25274177436746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.1785999999999974

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.452138272622552

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.387783413126912

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678957597563932

> <JCHEM_POLAR_SURFACE_AREA>
317.35

> <JCHEM_REFRACTIVITY>
203.14580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   42  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2   28                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
CONECT   25    5                                                            
CONECT   26    4                                                            
CONECT   27    3                                                            
CONECT   28    1   29                                                       
CONECT   29   28   30   55                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   53                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   52                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   33   43                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   38                                                            
CONECT   52   36                                                            
CONECT   53   31   54   58                                                  
CONECT   54   53   55   57                                                  
CONECT   55   54   29   56                                                  
CONECT   56   55                                                            
CONECT   57   54                                                            
CONECT   58   53                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₁O₂₀

Average Mass

817.7250 Da

Monoisotopic Mass

817.21857 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@@H]3O[C@@H](OC4=C([O+]=C5C=C(O)C=C(O)C5=C4)C4=CC=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-13-26-30(45)32(47)34(49)37(57-26)54-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-20(41)10-17(39)11-22(18)55-36(25)16-4-5-19(40)21(42)9-16/h3-12,26-27,30-35,37-38,45-50H,13-14H2,1-2H3,(H4-,39,40,41,42,43,44)/p+1/t26-,27+,30-,31-,32+,33+,34-,35-,37-,38-/m1/s1

InChI Key

UOEASSRAYLSNGX-ROUDSSILSA-O

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dioscorea alata	Plant	KNApSAcK
purple yam tubers	-	KNApSAcK

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin 3-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Anthocyanidin 3-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
M-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Methoxyphenol
Benzopyran
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Catechol
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Organic cation
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	1.77	ALOGPS
logP	1.18	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	317.35 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	203.15 m³·mol⁻¹	ChemAxon
Polarizability	78.25 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154496128

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Alatanin C (NP0054555)

MOL for NP0054555 (Alatanin C)

3D MOL for NP0054555 (Alatanin C)

3D SDF for NP0054555 (Alatanin C)

3D-SDF for NP0054555 (Alatanin C)

PDB for NP0054555 (Alatanin C)

3D PDB for NP0054555 (Alatanin C)

SMILES for NP0054555 (Alatanin C)

INCHI for NP0054555 (Alatanin C)

Structure for NP0054555 (Alatanin C)

3D Structure for NP0054555 (Alatanin C)