NP-MRD: Showing NP-Card for eusiderin N (NP0043315)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:45:32 UTC

Updated at

2021-06-30 00:18:55 UTC

NP-MRD ID

NP0043315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eusiderin N

Provided By

JEOL Database JEOL Logo

Description

(2S,3R,4S,5S,6R)-2-{[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3-hydroxypropyl)-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. eusiderin N is found in Eurya japonica. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3-hydroxypropyl)-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102453D          

 72 75  0  0  0  0            999 V2000
   -1.8293   -1.8877   -8.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -1.2671   -7.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -1.8022   -5.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.1472   -4.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -1.5396   -3.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -0.7830   -2.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7046   -1.7661   -1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -1.2199   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -2.0012    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -1.5162    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -2.3505    3.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7660   -2.1370    3.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4733   -2.9290    4.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2653   -4.3195    4.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.2343    2.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    0.5259    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    1.7822    1.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    1.7366    2.4563 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2999    1.8294    3.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    1.8393    4.4727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4364    1.8509    5.9942 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6459    0.7257    6.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    3.0572    3.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399    3.0460    4.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    3.0542    2.4652 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1260    4.2583    2.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    2.9466    1.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2320    2.8381    0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.0411    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    0.8427   -0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    0.1171   -1.7744 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1784    1.1690   -2.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -2.6205   -3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -3.2900   -4.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -4.3580   -4.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -4.8789   -3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -2.8724   -5.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -3.5605   -7.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -1.7981   -8.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -1.3509   -9.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -2.9272   -8.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -0.3120   -4.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -0.1858   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -2.9865    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -2.0972    4.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -3.4075    3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -2.4451    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -1.0723    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   -2.6553    5.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496   -2.7324    4.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -4.7858    4.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    0.1760    3.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    0.8073    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.9037    4.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    2.7501    6.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.7949    6.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    0.7353    5.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    3.9851    4.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    3.7461    4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    2.2328    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    4.2838    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    3.8706    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.5270    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -0.4825   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.7950   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    0.7181   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    1.8410   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -2.9225   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -5.2245   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -5.7438   -3.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894   -4.1427   -3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -4.2496   -6.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6 31  1  0  0  0  0
 31 30  1  0  0  0  0
 29  8  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  1  0  0  0  0
  5 33  1  0  0  0  0
 10  9  2  0  0  0  0
 33 34  2  0  0  0  0
 12 13  1  0  0  0  0
 34 37  1  0  0  0  0
  9  8  1  0  0  0  0
 37  3  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 15 10  1  0  0  0  0
 34 35  1  0  0  0  0
  6  5  1  0  0  0  0
 37 38  1  0  0  0  0
 29 16  1  0  0  0  0
  3  2  1  0  0  0  0
 31 32  1  0  0  0  0
  2  1  1  0  0  0  0
 16 15  2  0  0  0  0
 35 36  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 29 30  1  0  0  0  0
 23 24  1  0  0  0  0
 18 17  1  0  0  0  0
 27 28  1  0  0  0  0
 15 52  1  0  0  0  0
  9 44  1  0  0  0  0
  6 43  1  6  0  0  0
 31 64  1  1  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 18 53  1  1  0  0  0
 20 54  1  1  0  0  0
 23 58  1  6  0  0  0
 25 60  1  1  0  0  0
 27 62  1  6  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 26 61  1  0  0  0  0
 33 68  1  0  0  0  0
  4 42  1  0  0  0  0
 38 72  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 22 57  1  0  0  0  0
 24 59  1  0  0  0  0
 28 63  1  0  0  0  0
M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -1.8293   -1.8877   -8.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -1.2671   -7.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -1.8022   -5.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.1472   -4.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -1.5396   -3.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -0.7830   -2.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7046   -1.7661   -1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -1.2199   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -2.0012    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -1.5162    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -2.3505    3.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.1370    3.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -2.9290    4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653   -4.3195    4.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.2343    2.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    0.5259    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    1.7822    1.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    1.7366    2.4563 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2999    1.8294    3.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    1.8393    4.4727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4364    1.8509    5.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    0.7257    6.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    3.0572    3.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399    3.0460    4.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    3.0542    2.4652 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1260    4.2583    2.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    2.9466    1.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2320    2.8381    0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.0411    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    0.8427   -0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    0.1171   -1.7744 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1784    1.1690   -2.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -2.6205   -3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -3.2900   -4.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -4.3580   -4.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -4.8789   -3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -2.8724   -5.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -3.5605   -7.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -1.7981   -8.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -1.3509   -9.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -2.9272   -8.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -0.3120   -4.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -0.1858   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -2.9865    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -2.0972    4.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -3.4075    3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -2.4451    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -1.0723    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   -2.6553    5.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496   -2.7324    4.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -4.7858    4.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    0.1760    3.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    0.8073    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.9037    4.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    2.7501    6.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.7949    6.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    0.7353    5.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    3.9851    4.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    3.7461    4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    2.2328    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    4.2838    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    3.8706    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.5270    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -0.4825   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.7950   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    0.7181   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    1.8410   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -2.9225   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -5.2245   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -5.7438   -3.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894   -4.1427   -3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -4.2496   -6.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  8  7  1  0
  7  6  1  0
  6 31  1  0
 31 30  1  0
 29  8  2  0
 18 27  1  0
 19 20  1  0
 20 23  1  0
 23 25  1  0
 25 27  1  0
 10 11  1  0
 20 21  1  0
 25 26  1  0
 11 12  1  0
  5 33  1  0
 10  9  2  0
 33 34  2  0
 12 13  1  0
 34 37  1  0
  9  8  1  0
 37  3  2  0
 13 14  1  0
  3  4  1  0
  4  5  2  0
 15 10  1  0
 34 35  1  0
  6  5  1  0
 37 38  1  0
 29 16  1  0
  3  2  1  0
 31 32  1  0
  2  1  1  0
 16 15  2  0
 35 36  1  0
 16 17  1  0
 21 22  1  0
 29 30  1  0
 23 24  1  0
 18 17  1  0
 27 28  1  0
 15 52  1  0
  9 44  1  0
  6 43  1  6
 31 64  1  1
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 18 53  1  1
 20 54  1  1
 23 58  1  6
 25 60  1  1
 27 62  1  6
 21 55  1  0
 21 56  1  0
 26 61  1  0
 33 68  1  0
  4 42  1  0
 38 72  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
 22 57  1  0
 24 59  1  0
 28 63  1  0
M  END


  Mrv1652306212102453D          

 72 75  0  0  0  0            999 V2000
   -1.8293   -1.8877   -8.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -1.2671   -7.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -1.8022   -5.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.1472   -4.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -1.5396   -3.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -0.7830   -2.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7046   -1.7661   -1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -1.2199   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -2.0012    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -1.5162    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -2.3505    3.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7660   -2.1370    3.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4733   -2.9290    4.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2653   -4.3195    4.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.2343    2.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    0.5259    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    1.7822    1.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    1.7366    2.4563 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2999    1.8294    3.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    1.8393    4.4727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4364    1.8509    5.9942 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6459    0.7257    6.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    3.0572    3.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399    3.0460    4.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    3.0542    2.4652 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1260    4.2583    2.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    2.9466    1.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2320    2.8381    0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.0411    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    0.8427   -0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    0.1171   -1.7744 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1784    1.1690   -2.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -2.6205   -3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -3.2900   -4.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -4.3580   -4.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -4.8789   -3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -2.8724   -5.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -3.5605   -7.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -1.7981   -8.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -1.3509   -9.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -2.9272   -8.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -0.3120   -4.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -0.1858   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -2.9865    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -2.0972    4.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -3.4075    3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -2.4451    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -1.0723    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   -2.6553    5.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496   -2.7324    4.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -4.7858    4.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    0.1760    3.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    0.8073    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.9037    4.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    2.7501    6.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.7949    6.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    0.7353    5.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    3.9851    4.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    3.7461    4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    2.2328    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    4.2838    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    3.8706    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.5270    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -0.4825   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.7950   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    0.7181   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    1.8410   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -2.9225   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -5.2245   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -5.7438   -3.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894   -4.1427   -3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -4.2496   -6.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6 31  1  0  0  0  0
 31 30  1  0  0  0  0
 29  8  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  1  0  0  0  0
  5 33  1  0  0  0  0
 10  9  2  0  0  0  0
 33 34  2  0  0  0  0
 12 13  1  0  0  0  0
 34 37  1  0  0  0  0
  9  8  1  0  0  0  0
 37  3  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 15 10  1  0  0  0  0
 34 35  1  0  0  0  0
  6  5  1  0  0  0  0
 37 38  1  0  0  0  0
 29 16  1  0  0  0  0
  3  2  1  0  0  0  0
 31 32  1  0  0  0  0
  2  1  1  0  0  0  0
 16 15  2  0  0  0  0
 35 36  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 29 30  1  0  0  0  0
 23 24  1  0  0  0  0
 18 17  1  0  0  0  0
 27 28  1  0  0  0  0
 15 52  1  0  0  0  0
  9 44  1  0  0  0  0
  6 43  1  6  0  0  0
 31 64  1  1  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 18 53  1  1  0  0  0
 20 54  1  1  0  0  0
 23 58  1  6  0  0  0
 25 60  1  1  0  0  0
 27 62  1  6  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 26 61  1  0  0  0  0
 33 68  1  0  0  0  0
  4 42  1  0  0  0  0
 38 72  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 22 57  1  0  0  0  0
 24 59  1  0  0  0  0
 28 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]1([H])OC2=C(O[C@]1([H])C([H])([H])[H])C(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])=C([H])C(=C2[H])C([H])([H])C([H])([H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O12/c1-12-24(14-9-15(33-2)20(29)16(10-14)34-3)36-17-7-13(5-4-6-27)8-18(25(17)35-12)37-26-23(32)22(31)21(30)19(11-28)38-26/h7-10,12,19,21-24,26-32H,4-6,11H2,1-3H3/t12-,19-,21-,22+,23-,24+,26-/m1/s1

> <INCHI_KEY>
UTTCZSIGSAQIKM-BZGCHGQJSA-N

> <FORMULA>
C26H34O12

> <MOLECULAR_WEIGHT>
538.546

> <EXACT_MASS>
538.205026535

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.48874506355342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3-hydroxypropyl)-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.46253238800000057

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200429505707445

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.2997278906172

> <JCHEM_PKA_STRONGEST_BASIC>
-2.377416805990716

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
130.92150000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3-hydroxypropyl)-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -1.8293   -1.8877   -8.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -1.2671   -7.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -1.8022   -5.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.1472   -4.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -1.5396   -3.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -0.7830   -2.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7046   -1.7661   -1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -1.2199   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -2.0012    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -1.5162    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -2.3505    3.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.1370    3.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -2.9290    4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653   -4.3195    4.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.2343    2.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    0.5259    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    1.7822    1.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    1.7366    2.4563 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2999    1.8294    3.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    1.8393    4.4727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4364    1.8509    5.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    0.7257    6.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    3.0572    3.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399    3.0460    4.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    3.0542    2.4652 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1260    4.2583    2.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    2.9466    1.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2320    2.8381    0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.0411    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    0.8427   -0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    0.1171   -1.7744 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1784    1.1690   -2.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -2.6205   -3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -3.2900   -4.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -4.3580   -4.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -4.8789   -3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -2.8724   -5.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -3.5605   -7.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -1.7981   -8.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -1.3509   -9.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -2.9272   -8.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -0.3120   -4.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -0.1858   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -2.9865    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -2.0972    4.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -3.4075    3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -2.4451    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -1.0723    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   -2.6553    5.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496   -2.7324    4.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -4.7858    4.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    0.1760    3.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    0.8073    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.9037    4.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    2.7501    6.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.7949    6.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    0.7353    5.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    3.9851    4.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    3.7461    4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    2.2328    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    4.2838    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    3.8706    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.5270    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -0.4825   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.7950   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    0.7181   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    1.8410   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -2.9225   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -5.2245   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -5.7438   -3.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894   -4.1427   -3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -4.2496   -6.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  8  7  1  0
  7  6  1  0
  6 31  1  0
 31 30  1  0
 29  8  2  0
 18 27  1  0
 19 20  1  0
 20 23  1  0
 23 25  1  0
 25 27  1  0
 10 11  1  0
 20 21  1  0
 25 26  1  0
 11 12  1  0
  5 33  1  0
 10  9  2  0
 33 34  2  0
 12 13  1  0
 34 37  1  0
  9  8  1  0
 37  3  2  0
 13 14  1  0
  3  4  1  0
  4  5  2  0
 15 10  1  0
 34 35  1  0
  6  5  1  0
 37 38  1  0
 29 16  1  0
  3  2  1  0
 31 32  1  0
  2  1  1  0
 16 15  2  0
 35 36  1  0
 16 17  1  0
 21 22  1  0
 29 30  1  0
 23 24  1  0
 18 17  1  0
 27 28  1  0
 15 52  1  0
  9 44  1  0
  6 43  1  6
 31 64  1  1
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 18 53  1  1
 20 54  1  1
 23 58  1  6
 25 60  1  1
 27 62  1  6
 21 55  1  0
 21 56  1  0
 26 61  1  0
 33 68  1  0
  4 42  1  0
 38 72  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
 22 57  1  0
 24 59  1  0
 28 63  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.829  -1.888  -8.297  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.001  -1.267  -7.031  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.344  -1.802  -5.957  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.640  -1.147  -4.755  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.060  -1.540  -3.537  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.389  -0.783  -2.263  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.705  -1.766  -1.258  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.784  -1.220  -0.005  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.400  -2.001   0.975  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.552  -1.516   2.283  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.250  -2.350   3.329  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.766  -2.137   3.300  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.473  -2.929   4.391  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.265  -4.319   4.191  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.081  -0.234   2.592  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.437   0.526   1.615  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.998   1.782   1.937  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.343   1.737   2.456  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.300   1.829   3.885  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.615   1.839   4.473  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.436   1.851   5.994  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.646   0.726   6.388  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.412   3.057   3.993  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.740   3.046   4.519  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.479   3.054   2.465  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.126   4.258   2.023  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.084   2.947   1.854  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.232   2.838   0.428  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.282   0.041   0.314  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.638   0.843  -0.593  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.237   0.117  -1.774  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.178   1.169  -2.799  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.164  -2.620  -3.531  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.141  -3.290  -4.717  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.999  -4.358  -4.835  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.543  -4.879  -3.628  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.448  -2.872  -5.926  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.099  -3.561  -7.062  0.00  0.00           O+0
HETATM   39  H   UNK     0      -0.796  -1.798  -8.645  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.459  -1.351  -9.014  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.172  -2.927  -8.282  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.339  -0.312  -4.781  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.300  -0.186  -2.416  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.779  -2.986   0.710  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.853  -2.097   4.320  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.005  -3.408   3.167  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.154  -2.445   2.321  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.999  -1.072   3.422  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.096  -2.655   5.382  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.550  -2.732   4.359  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.761  -4.786   4.886  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.210   0.176   3.591  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.854   0.807   2.162  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.121   0.904   4.199  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.905   2.750   6.323  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.396   1.795   6.516  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.130   0.735   5.795  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.935   3.985   4.332  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.217   3.746   4.027  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.117   2.233   2.114  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.981   4.284   1.054  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.522   3.871   2.038  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.366   2.527   0.087  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.644  -0.483  -1.506  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.675   1.795  -3.083  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.601   0.718  -3.701  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.931   1.841  -2.372  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.276  -2.922  -2.586  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.753  -5.224  -2.953  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.161  -5.744  -3.886  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.189  -4.143  -3.138  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.525  -4.250  -6.760  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3   37    4    2                                                  
CONECT    4    3    5   42                                                  
CONECT    5   33    4    6                                                  
CONECT    6    7   31    5   43                                             
CONECT    7    8    6                                                       
CONECT    8    7   29    9                                                  
CONECT    9   10    8   44                                                  
CONECT   10   11    9   15                                                  
CONECT   11   10   12   45   46                                             
CONECT   12   11   13   47   48                                             
CONECT   13   12   14   49   50                                             
CONECT   14   13   51                                                       
CONECT   15   10   16   52                                                  
CONECT   16   29   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   19   27   17   53                                             
CONECT   19   18   20                                                       
CONECT   20   19   23   21   54                                             
CONECT   21   20   22   55   56                                             
CONECT   22   21   57                                                       
CONECT   23   20   25   24   58                                             
CONECT   24   23   59                                                       
CONECT   25   23   27   26   60                                             
CONECT   26   25   61                                                       
CONECT   27   18   25   28   62                                             
CONECT   28   27   63                                                       
CONECT   29    8   16   30                                                  
CONECT   30   31   29                                                       
CONECT   31    6   30   32   64                                             
CONECT   32   31   65   66   67                                             
CONECT   33    5   34   68                                                  
CONECT   34   33   37   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   69   70   71                                             
CONECT   37   34    3   38                                                  
CONECT   38   37   72                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   38                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
   -1.8293   -1.8877   -8.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -1.2671   -7.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -1.8022   -5.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.1472   -4.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -1.5396   -3.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -0.7830   -2.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7046   -1.7661   -1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -1.2199   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -2.0012    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -1.5162    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -2.3505    3.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.1370    3.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -2.9290    4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653   -4.3195    4.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.2343    2.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    0.5259    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    1.7822    1.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    1.7366    2.4563 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2999    1.8294    3.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    1.8393    4.4727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4364    1.8509    5.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    0.7257    6.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    3.0572    3.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399    3.0460    4.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    3.0542    2.4652 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1260    4.2583    2.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    2.9466    1.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2320    2.8381    0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.0411    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    0.8427   -0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    0.1171   -1.7744 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1784    1.1690   -2.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -2.6205   -3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -3.2900   -4.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -4.3580   -4.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -4.8789   -3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -2.8724   -5.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -3.5605   -7.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -1.7981   -8.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -1.3509   -9.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -2.9272   -8.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -0.3120   -4.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -0.1858   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -2.9865    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -2.0972    4.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -3.4075    3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -2.4451    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -1.0723    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   -2.6553    5.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496   -2.7324    4.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -4.7858    4.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    0.1760    3.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    0.8073    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.9037    4.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    2.7501    6.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.7949    6.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    0.7353    5.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    3.9851    4.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    3.7461    4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    2.2328    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    4.2838    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    3.8706    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.5270    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -0.4825   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.7950   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    0.7181   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    1.8410   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -2.9225   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -5.2245   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -5.7438   -3.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894   -4.1427   -3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -4.2496   -6.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  8  7  1  0
  7  6  1  0
  6 31  1  0
 31 30  1  0
 29  8  2  0
 18 27  1  0
 19 20  1  0
 20 23  1  0
 23 25  1  0
 25 27  1  0
 10 11  1  0
 20 21  1  0
 25 26  1  0
 11 12  1  0
  5 33  1  0
 10  9  2  0
 33 34  2  0
 12 13  1  0
 34 37  1  0
  9  8  1  0
 37  3  2  0
 13 14  1  0
  3  4  1  0
  4  5  2  0
 15 10  1  0
 34 35  1  0
  6  5  1  0
 37 38  1  0
 29 16  1  0
  3  2  1  0
 31 32  1  0
  2  1  1  0
 16 15  2  0
 35 36  1  0
 16 17  1  0
 21 22  1  0
 29 30  1  0
 23 24  1  0
 18 17  1  0
 27 28  1  0
 15 52  1  0
  9 44  1  0
  6 43  1  6
 31 64  1  1
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 18 53  1  1
 20 54  1  1
 23 58  1  6
 25 60  1  1
 27 62  1  6
 21 55  1  0
 21 56  1  0
 26 61  1  0
 33 68  1  0
  4 42  1  0
 38 72  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
 22 57  1  0
 24 59  1  0
 28 63  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₁₂

Average Mass

538.5460 Da

Monoisotopic Mass

538.20503 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3-hydroxypropyl)-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3-hydroxypropyl)-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]1([H])OC2=C(O[C@]1([H])C([H])([H])[H])C(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])=C([H])C(=C2[H])C([H])([H])C([H])([H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C26H34O12/c1-12-24(14-9-15(33-2)20(29)16(10-14)34-3)36-17-7-13(5-4-6-27)8-18(25(17)35-12)37-26-23(32)22(31)21(30)19(11-28)38-26/h7-10,12,19,21-24,26-32H,4-6,11H2,1-3H3/t12-,19-,21-,22+,23-,24+,26-/m1/s1

InChI Key

UTTCZSIGSAQIKM-BZGCHGQJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Eurya japonica	JEOL database	Kuo, L. -M. Y., et al, J. Nat. Prod. 76, 580 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Phenylbenzodioxanes

Direct Parent

Phenylbenzo-1,4-dioxanes

Alternative Parents

Substituents

2-phenylbenzo-1,4-dioxane
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzo-1,4-dioxane
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Para-dioxin
Secondary alcohol
Ether
Oxacycle
Acetal
Polyol
Primary alcohol
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	1.05	ALOGPS
logP	0.46	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.3	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.92 m³·mol⁻¹	ChemAxon
Polarizability	56.49 Å³	ChemAxon
Number of Rings	4	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

29355661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Kuo, L. -M. Y., et al. (2013). Kuo, L. -M. Y., et al, J. Nat. Prod. 76, 580 (2013). J. Nat. Prod..

Showing NP-Card for eusiderin N (NP0043315)

MOL for NP0043315 (eusiderin N)

3D MOL for NP0043315 (eusiderin N)

3D SDF for NP0043315 (eusiderin N)

3D-SDF for NP0043315 (eusiderin N)

PDB for NP0043315 (eusiderin N)

3D PDB for NP0043315 (eusiderin N)

SMILES for NP0043315 (eusiderin N)

INCHI for NP0043315 (eusiderin N)

Structure for NP0043315 (eusiderin N)

3D Structure for NP0043315 (eusiderin N)