NP-MRD: Showing NP-Card for saucerneol D (NP0030891)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:07:37 UTC

Updated at

2021-06-29 23:59:09 UTC

NP-MRD ID

NP0030891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

saucerneol D

Provided By

JEOL Database JEOL Logo

Description

(1R,2R)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenoxy]-1-(3,4-dimethoxyphenyl)propan-1-ol belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. saucerneol D is found in Saururus chinensis. saucerneol D was first documented in 2003 (Hwang, B. Y., et al.). Based on a literature review very few articles have been published on (1R,2R)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenoxy]-1-(3,4-dimethoxyphenyl)propan-1-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100073D          

 75 79  0  0  0  0            999 V2000
    0.9775    0.5886   -5.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    1.5967   -5.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    1.2079   -4.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.1309   -3.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -0.4731   -2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    0.5086   -2.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    0.1549   -1.1859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6835   -1.2657   -1.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    0.8352    0.2021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6972    0.7620    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    0.1287    0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    0.4941    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    1.7693    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    2.1197    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.2040    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    1.6388   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8045    0.4788   -0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    0.3135   -1.6707 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7142    0.4178   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -0.3454   -2.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801   -0.2715   -2.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    0.5688   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312    1.3124   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    1.2592   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932    2.0743   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9503    1.7149   -0.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8161    0.7674   -2.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    1.3220   -2.4837 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9648    1.7782   -3.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    2.4348   -1.4682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0705    3.4341   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -0.0958   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -0.4653    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -1.7058   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -2.7413   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    1.8486   -2.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    2.2065   -3.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    3.5664   -3.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    4.0611   -4.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.0831   -5.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    0.0336   -6.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    1.0839   -6.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -0.9475   -4.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -1.5273   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    0.4677   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -1.4842   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.8970    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152    1.2769    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    1.2266    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -0.2764    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    2.4891    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.1212    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    2.2135    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.7071   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289   -1.0057   -3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970   -0.8554   -3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    1.8513   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4234    2.6239   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011    1.2814   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    0.8560   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    2.3437   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    2.4265   -4.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    0.9206   -4.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    2.9995   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    2.9432   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    3.9807   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    4.1737   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.8121   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -2.8729    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -3.6746   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -2.5555   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    2.6494   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.5428   -5.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    4.0261   -4.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    5.1141   -4.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 18 19  1  0  0  0  0
 11  9  1  0  0  0  0
 17 18  1  0  0  0  0
  9  7  1  0  0  0  0
 19 20  2  0  0  0  0
  7  6  1  0  0  0  0
 18 28  1  0  0  0  0
  6 36  2  0  0  0  0
 20 21  1  0  0  0  0
 36 37  1  0  0  0  0
 21 22  2  0  0  0  0
 37  3  2  0  0  0  0
 28 30  1  0  0  0  0
  3  4  1  0  0  0  0
 23 24  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 24 19  1  0  0  0  0
  3  2  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
 15 32  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 16 15  1  0  0  0  0
 34 35  1  0  0  0  0
 23 22  1  0  0  0  0
 33 12  1  0  0  0  0
 30 16  1  0  0  0  0
 12 13  2  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
 22 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 23  1  0  0  0  0
 14 15  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  9 10  1  0  0  0  0
 28 60  1  6  0  0  0
 30 64  1  1  0  0  0
 16 53  1  1  0  0  0
 18 54  1  6  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 24 57  1  0  0  0  0
 32 68  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
  9 47  1  6  0  0  0
  7 45  1  6  0  0  0
 36 72  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
  8 46  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
M  END

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    0.9775    0.5886   -5.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    1.5967   -5.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    1.2079   -4.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.1309   -3.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -0.4731   -2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    0.5086   -2.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    0.1549   -1.1859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6835   -1.2657   -1.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    0.8352    0.2021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6972    0.7620    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    0.1287    0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    0.4941    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    1.7693    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    2.1197    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.2040    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    1.6388   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8045    0.4788   -0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    0.3135   -1.6707 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7142    0.4178   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -0.3454   -2.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801   -0.2715   -2.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    0.5688   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312    1.3124   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    1.2592   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932    2.0743   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9503    1.7149   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8161    0.7674   -2.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    1.3220   -2.4837 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9648    1.7782   -3.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    2.4348   -1.4682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0705    3.4341   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -0.0958   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -0.4653    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -1.7058   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -2.7413   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    1.8486   -2.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    2.2065   -3.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    3.5664   -3.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    4.0611   -4.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.0831   -5.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    0.0336   -6.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    1.0839   -6.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -0.9475   -4.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -1.5273   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    0.4677   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -1.4842   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.8970    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152    1.2769    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    1.2266    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -0.2764    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    2.4891    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.1212    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    2.2135    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.7071   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289   -1.0057   -3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970   -0.8554   -3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    1.8513   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4234    2.6239   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011    1.2814   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    0.8560   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    2.3437   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    2.4265   -4.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    0.9206   -4.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    2.9995   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    2.9432   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    3.9807   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    4.1737   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.8121   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -2.8729    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -3.6746   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -2.5555   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    2.6494   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.5428   -5.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    4.0261   -4.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    5.1141   -4.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 18 19  1  0
 11  9  1  0
 17 18  1  0
  9  7  1  0
 19 20  2  0
  7  6  1  0
 18 28  1  0
  6 36  2  0
 20 21  1  0
 36 37  1  0
 21 22  2  0
 37  3  2  0
 28 30  1  0
  3  4  1  0
 23 24  2  0
  4  5  2  0
  5  6  1  0
 24 19  1  0
  3  2  1  0
 30 31  1  0
  2  1  1  0
 15 32  1  0
 37 38  1  0
 38 39  1  0
 32 33  2  0
 33 34  1  0
 16 15  1  0
 34 35  1  0
 23 22  1  0
 33 12  1  0
 30 16  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 22 27  1  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 14 15  2  0
  7  8  1  0
 16 17  1  0
  9 10  1  0
 28 60  1  6
 30 64  1  1
 16 53  1  1
 18 54  1  6
 31 65  1  0
 31 66  1  0
 31 67  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 32 68  1  0
 13 51  1  0
 14 52  1  0
  9 47  1  6
  7 45  1  6
 36 72  1  0
  4 43  1  0
  5 44  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
 26 58  1  0
 26 59  1  0
  8 46  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
M  END


  Mrv1652306202100073D          

 75 79  0  0  0  0            999 V2000
    0.9775    0.5886   -5.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    1.5967   -5.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    1.2079   -4.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.1309   -3.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -0.4731   -2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    0.5086   -2.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    0.1549   -1.1859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6835   -1.2657   -1.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    0.8352    0.2021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6972    0.7620    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    0.1287    0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    0.4941    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    1.7693    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    2.1197    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.2040    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    1.6388   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8045    0.4788   -0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    0.3135   -1.6707 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7142    0.4178   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -0.3454   -2.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801   -0.2715   -2.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    0.5688   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312    1.3124   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    1.2592   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932    2.0743   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9503    1.7149   -0.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8161    0.7674   -2.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    1.3220   -2.4837 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9648    1.7782   -3.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    2.4348   -1.4682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0705    3.4341   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -0.0958   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -0.4653    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -1.7058   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -2.7413   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    1.8486   -2.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    2.2065   -3.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    3.5664   -3.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    4.0611   -4.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.0831   -5.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    0.0336   -6.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    1.0839   -6.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -0.9475   -4.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -1.5273   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    0.4677   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -1.4842   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.8970    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152    1.2769    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    1.2266    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -0.2764    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    2.4891    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.1212    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    2.2135    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.7071   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289   -1.0057   -3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970   -0.8554   -3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    1.8513   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4234    2.6239   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011    1.2814   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    0.8560   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    2.3437   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    2.4265   -4.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    0.9206   -4.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    2.9995   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    2.9432   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    3.9807   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    4.1737   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.8121   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -2.8729    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -3.6746   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -2.5555   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    2.6494   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.5428   -5.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    4.0261   -4.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    5.1141   -4.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 18 19  1  0  0  0  0
 11  9  1  0  0  0  0
 17 18  1  0  0  0  0
  9  7  1  0  0  0  0
 19 20  2  0  0  0  0
  7  6  1  0  0  0  0
 18 28  1  0  0  0  0
  6 36  2  0  0  0  0
 20 21  1  0  0  0  0
 36 37  1  0  0  0  0
 21 22  2  0  0  0  0
 37  3  2  0  0  0  0
 28 30  1  0  0  0  0
  3  4  1  0  0  0  0
 23 24  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 24 19  1  0  0  0  0
  3  2  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
 15 32  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 16 15  1  0  0  0  0
 34 35  1  0  0  0  0
 23 22  1  0  0  0  0
 33 12  1  0  0  0  0
 30 16  1  0  0  0  0
 12 13  2  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
 22 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 23  1  0  0  0  0
 14 15  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  9 10  1  0  0  0  0
 28 60  1  6  0  0  0
 30 64  1  1  0  0  0
 16 53  1  1  0  0  0
 18 54  1  6  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 24 57  1  0  0  0  0
 32 68  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
  9 47  1  6  0  0  0
  7 45  1  6  0  0  0
 36 72  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
  8 46  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1[H])[C@]([H])(OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]1([H])O[C@]([H])(C2=C([H])C([H])=C3OC([H])([H])OC3=C2[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O8/c1-17-18(2)31(22-8-11-24-28(15-22)37-16-36-24)39-30(17)21-9-12-25(27(14-21)35-6)38-19(3)29(32)20-7-10-23(33-4)26(13-20)34-5/h7-15,17-19,29-32H,16H2,1-6H3/t17-,18-,19-,29+,30+,31+/m1/s1

> <INCHI_KEY>
BYTPMMJRDFCGKX-CZDRXDAJSA-N

> <FORMULA>
C31H36O8

> <MOLECULAR_WEIGHT>
536.621

> <EXACT_MASS>
536.241018119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.117391853834455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R)-2-{4-[(2S,3R,4R,5S)-5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-(3,4-dimethoxyphenyl)propan-1-ol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.332034533999999

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.429335399625817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4858086962036676

> <JCHEM_POLAR_SURFACE_AREA>
84.84000000000002

> <JCHEM_REFRACTIVITY>
144.6759

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-2-{4-[(2S,3R,4R,5S)-5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-(3,4-dimethoxyphenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    0.9775    0.5886   -5.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    1.5967   -5.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    1.2079   -4.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.1309   -3.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -0.4731   -2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    0.5086   -2.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    0.1549   -1.1859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6835   -1.2657   -1.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    0.8352    0.2021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6972    0.7620    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    0.1287    0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    0.4941    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    1.7693    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    2.1197    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.2040    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    1.6388   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8045    0.4788   -0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    0.3135   -1.6707 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7142    0.4178   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -0.3454   -2.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801   -0.2715   -2.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    0.5688   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312    1.3124   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    1.2592   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932    2.0743   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9503    1.7149   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8161    0.7674   -2.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    1.3220   -2.4837 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9648    1.7782   -3.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    2.4348   -1.4682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0705    3.4341   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -0.0958   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -0.4653    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -1.7058   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -2.7413   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    1.8486   -2.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    2.2065   -3.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    3.5664   -3.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    4.0611   -4.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.0831   -5.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    0.0336   -6.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    1.0839   -6.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -0.9475   -4.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -1.5273   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    0.4677   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -1.4842   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.8970    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152    1.2769    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    1.2266    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -0.2764    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    2.4891    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.1212    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    2.2135    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.7071   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289   -1.0057   -3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970   -0.8554   -3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    1.8513   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4234    2.6239   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011    1.2814   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    0.8560   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    2.3437   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    2.4265   -4.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    0.9206   -4.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    2.9995   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    2.9432   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    3.9807   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    4.1737   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.8121   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -2.8729    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -3.6746   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -2.5555   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    2.6494   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.5428   -5.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    4.0261   -4.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    5.1141   -4.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 18 19  1  0
 11  9  1  0
 17 18  1  0
  9  7  1  0
 19 20  2  0
  7  6  1  0
 18 28  1  0
  6 36  2  0
 20 21  1  0
 36 37  1  0
 21 22  2  0
 37  3  2  0
 28 30  1  0
  3  4  1  0
 23 24  2  0
  4  5  2  0
  5  6  1  0
 24 19  1  0
  3  2  1  0
 30 31  1  0
  2  1  1  0
 15 32  1  0
 37 38  1  0
 38 39  1  0
 32 33  2  0
 33 34  1  0
 16 15  1  0
 34 35  1  0
 23 22  1  0
 33 12  1  0
 30 16  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 22 27  1  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 14 15  2  0
  7  8  1  0
 16 17  1  0
  9 10  1  0
 28 60  1  6
 30 64  1  1
 16 53  1  1
 18 54  1  6
 31 65  1  0
 31 66  1  0
 31 67  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 32 68  1  0
 13 51  1  0
 14 52  1  0
  9 47  1  6
  7 45  1  6
 36 72  1  0
  4 43  1  0
  5 44  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
 26 58  1  0
 26 59  1  0
  8 46  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.978   0.589  -5.870  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.325   1.597  -5.109  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.646   1.208  -4.226  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.952  -0.131  -3.958  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.909  -0.473  -2.995  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.572   0.509  -2.250  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.602   0.155  -1.186  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.684  -1.266  -1.006  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.399   0.835   0.202  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.697   0.762   1.011  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.420   0.129   0.996  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.127   0.494   0.723  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.669   1.769   1.046  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.653   2.120   0.769  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.529   1.204   0.164  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.949   1.639  -0.168  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.805   0.479  -0.291  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.203   0.314  -1.671  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.714   0.418  -1.779  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.391  -0.345  -2.763  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.780  -0.272  -2.914  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.471   0.569  -2.071  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.831   1.312  -1.109  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.463   1.259  -0.937  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.693   2.074  -0.384  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.950   1.715  -0.993  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.816   0.767  -2.073  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.377   1.322  -2.484  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.965   1.778  -3.811  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.151   2.435  -1.468  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.071   3.434  -1.849  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.058  -0.096  -0.105  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.258  -0.465   0.188  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.802  -1.706  -0.038  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.096  -2.741  -0.415  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.288   1.849  -2.551  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.347   2.207  -3.531  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.202   3.566  -3.652  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.778   4.061  -4.915  0.00  0.00           C+0
HETATM   40  H   UNK     0       1.552  -0.083  -5.224  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.264   0.034  -6.488  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.684   1.084  -6.543  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.457  -0.948  -4.472  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.117  -1.527  -2.820  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.569   0.468  -1.599  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.940  -1.484  -0.405  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.148   1.897   0.101  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.515   1.277   0.499  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.557   1.227   1.994  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.994  -0.276   1.196  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.329   2.489   1.520  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.994   3.121   1.023  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.329   2.213   0.685  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.915  -0.707  -1.952  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.829  -1.006  -3.421  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.297  -0.855  -3.667  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.994   1.851  -0.160  0.00  0.00           H+0
HETATM   58  H   UNK     0      10.423   2.624  -1.382  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.601   1.281  -0.225  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.405   0.856  -2.701  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.892   2.344  -3.676  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.261   2.426  -4.343  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.172   0.921  -4.459  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.089   2.999  -1.368  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.114   2.943  -2.042  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.348   3.981  -2.756  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.928   4.174  -1.055  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.742  -0.812  -0.547  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.889  -2.873   0.330  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.473  -3.675  -0.463  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.513  -2.555  -1.410  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.805   2.649  -2.027  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.264   3.543  -5.749  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.313   4.026  -4.996  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.072   5.114  -4.972  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3   37    4    2                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   44                                                  
CONECT    6    7   36    5                                                  
CONECT    7    9    6    8   45                                             
CONECT    8    7   46                                                       
CONECT    9   11    7   10   47                                             
CONECT   10    9   48   49   50                                             
CONECT   11   12    9                                                       
CONECT   12   11   33   13                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   15   52                                                  
CONECT   15   32   16   14                                                  
CONECT   16   15   30   17   53                                             
CONECT   17   18   16                                                       
CONECT   18   19   17   28   54                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   55                                                  
CONECT   21   20   22   56                                                  
CONECT   22   21   23   27                                                  
CONECT   23   24   22   25                                                  
CONECT   24   23   19   57                                                  
CONECT   25   26   23                                                       
CONECT   26   27   25   58   59                                             
CONECT   27   22   26                                                       
CONECT   28   18   30   29   60                                             
CONECT   29   28   61   62   63                                             
CONECT   30   28   31   16   64                                             
CONECT   31   30   65   66   67                                             
CONECT   32   15   33   68                                                  
CONECT   33   32   34   12                                                  
CONECT   34   33   35                                                       
CONECT   35   34   69   70   71                                             
CONECT   36    6   37   72                                                  
CONECT   37   36    3   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   73   74   75                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   24                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   39                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
    0.9775    0.5886   -5.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    1.5967   -5.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    1.2079   -4.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.1309   -3.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -0.4731   -2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    0.5086   -2.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    0.1549   -1.1859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6835   -1.2657   -1.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    0.8352    0.2021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6972    0.7620    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    0.1287    0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    0.4941    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    1.7693    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    2.1197    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.2040    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    1.6388   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8045    0.4788   -0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    0.3135   -1.6707 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7142    0.4178   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -0.3454   -2.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801   -0.2715   -2.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    0.5688   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312    1.3124   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    1.2592   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932    2.0743   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9503    1.7149   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8161    0.7674   -2.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    1.3220   -2.4837 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9648    1.7782   -3.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    2.4348   -1.4682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0705    3.4341   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -0.0958   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -0.4653    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -1.7058   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -2.7413   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    1.8486   -2.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    2.2065   -3.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    3.5664   -3.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    4.0611   -4.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.0831   -5.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    0.0336   -6.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    1.0839   -6.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -0.9475   -4.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -1.5273   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    0.4677   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -1.4842   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.8970    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152    1.2769    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    1.2266    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -0.2764    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    2.4891    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.1212    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    2.2135    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.7071   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289   -1.0057   -3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970   -0.8554   -3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    1.8513   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4234    2.6239   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011    1.2814   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    0.8560   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    2.3437   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    2.4265   -4.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    0.9206   -4.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    2.9995   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    2.9432   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    3.9807   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    4.1737   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.8121   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -2.8729    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -3.6746   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -2.5555   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    2.6494   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.5428   -5.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    4.0261   -4.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    5.1141   -4.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 18 19  1  0
 11  9  1  0
 17 18  1  0
  9  7  1  0
 19 20  2  0
  7  6  1  0
 18 28  1  0
  6 36  2  0
 20 21  1  0
 36 37  1  0
 21 22  2  0
 37  3  2  0
 28 30  1  0
  3  4  1  0
 23 24  2  0
  4  5  2  0
  5  6  1  0
 24 19  1  0
  3  2  1  0
 30 31  1  0
  2  1  1  0
 15 32  1  0
 37 38  1  0
 38 39  1  0
 32 33  2  0
 33 34  1  0
 16 15  1  0
 34 35  1  0
 23 22  1  0
 33 12  1  0
 30 16  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 22 27  1  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 14 15  2  0
  7  8  1  0
 16 17  1  0
  9 10  1  0
 28 60  1  6
 30 64  1  1
 16 53  1  1
 18 54  1  6
 31 65  1  0
 31 66  1  0
 31 67  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 32 68  1  0
 13 51  1  0
 14 52  1  0
  9 47  1  6
  7 45  1  6
 36 72  1  0
  4 43  1  0
  5 44  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
 26 58  1  0
 26 59  1  0
  8 46  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆O₈

Average Mass

536.6210 Da

Monoisotopic Mass

536.24102 Da

IUPAC Name

(1R,2R)-2-{4-[(2S,3R,4R,5S)-5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-(3,4-dimethoxyphenyl)propan-1-ol

Traditional Name

(1R,2R)-2-{4-[(2S,3R,4R,5S)-5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-(3,4-dimethoxyphenyl)propan-1-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1[H])[C@]([H])(OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]1([H])O[C@]([H])(C2=C([H])C([H])=C3OC([H])([H])OC3=C2[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H36O8/c1-17-18(2)31(22-8-11-24-28(15-22)37-16-36-24)39-30(17)21-9-12-25(27(14-21)35-6)38-19(3)29(32)20-7-10-23(33-4)26(13-20)34-5/h7-15,17-19,29-32H,16H2,1-6H3/t17-,18-,19-,29+,30+,31+/m1/s1

InChI Key

BYTPMMJRDFCGKX-CZDRXDAJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Saururus chinensis	JEOL database	Hwang, B. Y., et al, Phytochemistry 64, 765 ( 2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Phenylpropane
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxolane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic alcohol
Organic oxygen compound
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	5.01	ALOGPS
logP	5.33	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	84.84 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.68 m³·mol⁻¹	ChemAxon
Polarizability	57.12 Å³	ChemAxon
Number of Rings	5	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

8205677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10030106

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hwang, B. Y., et al. (2003). Hwang, B. Y., et al, Phytochemistry 64, 765 ( 2003). Phytochem..

Showing NP-Card for saucerneol D (NP0030891)

MOL for NP0030891 (saucerneol D)

3D MOL for NP0030891 (saucerneol D)

3D SDF for NP0030891 (saucerneol D)

3D-SDF for NP0030891 (saucerneol D)

PDB for NP0030891 (saucerneol D)

3D PDB for NP0030891 (saucerneol D)

SMILES for NP0030891 (saucerneol D)

INCHI for NP0030891 (saucerneol D)

Structure for NP0030891 (saucerneol D)

3D Structure for NP0030891 (saucerneol D)