NP-MRD: Showing NP-Card for Montbretin A (NP0053998)

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Record Information

Version

2.0

Created at

2022-04-28 00:29:29 UTC

Updated at

2022-04-28 00:29:29 UTC

NP-MRD ID

NP0053998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Montbretin A

Description

[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5R,6S)-2-{[2-(4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Montbretin A is found in Crocosmia crocosmiiflora and Crocosmia x crocosmiiflora. Based on a literature review very few articles have been published on [(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5R,6S)-2-{[2-(4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202292D          

 86 94  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   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
    2.1434   -1.2375    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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   -4.1250    0.0000 C   0  0  2  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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  2  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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  2  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
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  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
    2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 26 43  1  6  0  0  0
 25 44  1  6  0  0  0
 24 45  1  6  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 50 52  1  6  0  0  0
 52 53  1  0  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
  8 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
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  3 85  1  0  0  0  0
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M  END

     RDKit          3D

150158  0  0  0  0  0  0  0  0999 V2000
  -11.4477    1.0197    3.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3427    1.8904    2.6610 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6185    3.0262    2.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1851    3.7048    1.7532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0542    3.1241    1.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9404    3.8880    1.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6779    3.3252    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    3.5136    0.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6961    2.5485   -0.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5431    2.6873   -0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    1.5539   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    1.0106   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524    1.6207    0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -0.1402   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -0.7645   -1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -2.0164   -2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -2.6731   -3.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -3.7773   -3.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -4.3642   -4.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -5.5521   -5.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -6.0796   -6.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -6.1739   -4.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -5.5820   -3.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -6.2267   -2.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -4.3900   -2.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -3.7738   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   -4.3073   -1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -2.5607   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -1.9725   -0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265   -0.9734   -0.3744 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8673   -0.1884   -1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    0.1622   -2.3717 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6508    1.6881   -2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.1222   -2.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8799   -0.1142   -3.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -1.5324   -1.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9745   -2.5034   -2.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.5289   -0.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3784   -0.9476    0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.6457    1.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8793   -0.7405    2.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -0.7906    3.7798 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1404   -0.4011    3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    0.8420    2.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.0845    3.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646    2.2401    4.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    3.2549    2.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092    4.5059    2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    5.6658    2.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    6.9166    2.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604    8.0672    2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    7.9760    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    9.1532    0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    6.7481    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    6.6407   -1.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282202292D          

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    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  2  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
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  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
    2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 26 43  1  6  0  0  0
 25 44  1  6  0  0  0
 24 45  1  6  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 50 52  1  6  0  0  0
 52 53  1  0  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
  8 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 57 62  1  0  0  0  0
 61 63  1  0  0  0  0
 60 64  1  0  0  0  0
 65 64  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 65 70  1  0  0  0  0
 68 71  1  6  0  0  0
 72 71  1  6  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 72 77  1  0  0  0  0
 77 78  1  6  0  0  0
 76 79  1  6  0  0  0
 75 80  1  6  0  0  0
 74 81  1  1  0  0  0
 67 82  1  6  0  0  0
 66 83  1  1  0  0  0
 59 84  1  0  0  0  0
  3 85  1  0  0  0  0
  1 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2CO[C@H](OC3=C(O)C=C(C=C3O)C3=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)C4=C(O)C=C(O)C=C4O3)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H64O33/c1-15-31(62)37(68)42(73)50(77-15)81-28-14-76-49(41(72)35(28)66)83-45-23(59)8-18(9-24(45)60)44-46(36(67)30-22(58)10-19(55)11-25(30)79-44)84-52-47(39(70)32(63)16(2)78-52)86-53-48(85-51-43(74)38(69)33(64)26(12-54)80-51)40(71)34(65)27(82-53)13-75-29(61)6-4-17-3-5-20(56)21(57)7-17/h3-11,15-16,26-28,31-35,37-43,47-60,62-66,68-74H,12-14H2,1-2H3/b6-4+/t15-,16-,26-,27+,28-,31-,32-,33+,34+,35-,37-,38-,39-,40+,41+,42-,43+,47+,48+,49+,50-,51-,52-,53-/m0/s1

> <INCHI_KEY>
FHVDXUPJFGRQLV-KQJQYHKBSA-N

> <FORMULA>
C53H64O33

> <MOLECULAR_WEIGHT>
1229.062

> <EXACT_MASS>
1228.332984521

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
117.63483026285019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-2.878060697999998

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.919857381562626

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.373841626941355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947771703789912

> <JCHEM_POLAR_SURFACE_AREA>
529.2700000000002

> <JCHEM_REFRACTIVITY>
275.12029999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e+00 g/l

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

> <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  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   86                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   85                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   57                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17                                                            
CONECT   20   16                                                            
CONECT   21   15                                                            
CONECT   22   14   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   45                                                  
CONECT   25   24   26   44                                                  
CONECT   26   25   27   43                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   26                                                            
CONECT   44   25                                                            
CONECT   45   24   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
CONECT   57    8   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   84                                                  
CONECT   60   59   61   64                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61   57                                                       
CONECT   63   61                                                            
CONECT   64   60   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   83                                                  
CONECT   67   66   68   82                                                  
CONECT   68   67   69   71                                                  
CONECT   69   68   70                                                       
CONECT   70   69   65                                                       
CONECT   71   68   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   81                                                  
CONECT   75   74   76   80                                                  
CONECT   76   75   77   79                                                  
CONECT   77   76   72   78                                                  
CONECT   78   77                                                            
CONECT   79   76                                                            
CONECT   80   75                                                            
CONECT   81   74                                                            
CONECT   82   67                                                            
CONECT   83   66                                                            
CONECT   84   59                                                            
CONECT   85    3                                                            
CONECT   86    1                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  188    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5R,6S)-2-{[2-(4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₅₃H₆₄O₃₃

Average Mass

1229.0620 Da

Monoisotopic Mass

1228.33298 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2CO[C@H](OC3=C(O)C=C(C=C3O)C3=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)C4=C(O)C=C(O)C=C4O3)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C53H64O33/c1-15-31(62)37(68)42(73)50(77-15)81-28-14-76-49(41(72)35(28)66)83-45-23(59)8-18(9-24(45)60)44-46(36(67)30-22(58)10-19(55)11-25(30)79-44)84-52-47(39(70)32(63)16(2)78-52)86-53-48(85-51-43(74)38(69)33(64)26(12-54)80-51)40(71)34(65)27(82-53)13-75-29(61)6-4-17-3-5-20(56)21(57)7-17/h3-11,15-16,26-28,31-35,37-43,47-60,62-66,68-74H,12-14H2,1-2H3/b6-4+/t15-,16-,26-,27+,28-,31-,32-,33+,34+,35-,37-,38-,39-,40+,41+,42-,43+,47+,48+,49+,50-,51-,52-,53-/m0/s1

InChI Key

FHVDXUPJFGRQLV-KQJQYHKBSA-N

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
Crocosmia crocosmiiflora	LOTUS Database	35616633
Crocosmia x crocosmiiflora	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
3'-hydroxyflavonoid
Phenolic glycoside
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Styrene
Resorcinol
Phenol ether
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	0.81	ALOGPS
logP	-2.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	32	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	529.27 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	275.12 m³·mol⁻¹	ChemAxon
Polarizability	117.63 Å³	ChemAxon
Number of Rings	9	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

162966394

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Montbretin A (NP0053998)

MOL for NP0053998 (Montbretin A)

3D MOL for NP0053998 (Montbretin A)

3D SDF for NP0053998 (Montbretin A)

3D-SDF for NP0053998 (Montbretin A)

PDB for NP0053998 (Montbretin A)

3D PDB for NP0053998 (Montbretin A)

SMILES for NP0053998 (Montbretin A)

INCHI for NP0053998 (Montbretin A)

Structure for NP0053998 (Montbretin A)

3D Structure for NP0053998 (Montbretin A)