NP-MRD: Showing NP-Card for aphanalide L (NP0043485)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-21 00:53:00 UTC

Updated at

2021-06-30 00:19:11 UTC

NP-MRD ID

NP0043485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aphanalide L

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2392314 belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. aphanalide L is found in Aphanamixis grandifolia. It was first documented in 2013 (Zhang, Y., et al.). Based on a literature review very few articles have been published on CHEMBL2392314.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102533D          

 80 85  0  0  0  0            999 V2000
   -3.3342    3.5497   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    3.2561   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    3.5299   -2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.6455   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.3481   -1.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9616    3.6389   -1.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1916    4.0632    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    4.8382    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    3.3936    0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    2.3637    1.8239 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5392    3.0192    3.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    1.7279    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.3359    1.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9784    0.0211    2.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1736   -0.9591    1.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4111   -0.3043    2.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -0.3452    3.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    0.3935    3.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.9023    4.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -1.3964    0.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9661   -2.2478    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -0.1133   -0.4718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8285   -0.4372   -1.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2849   -0.6271   -2.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.6587   -2.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6006   -1.3829   -3.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -1.9534   -0.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5505   -0.7880   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -3.2988   -0.8794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7684   -3.3185   -1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -3.9295   -2.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741   -3.7323   -3.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561   -3.0578   -2.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -2.8234   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -3.6919    0.6316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2053   -3.2732    1.1771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1679   -3.6810    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -2.2675    0.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7319    1.0683   -0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1080    0.7591   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2360    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    2.6205   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    4.0229   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    2.0684   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    3.5314   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    4.4579   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    3.4323    3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    2.3078    3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    3.8538    3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.0175    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    1.2183    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    2.5038    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    1.7870    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    0.2757    3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.4846    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -1.8487    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.0909    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    1.4344    3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.3757    4.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -3.1283    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -2.6059   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -1.7278    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.3756   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    0.4439   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -0.7367   -3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -2.5385   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -2.1202   -3.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -0.6523   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -0.9561    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    0.1853   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -4.0656   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -4.4582   -3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0294   -4.0041   -3.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -2.2991   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440   -3.1607    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -4.7680    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -3.2667    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -0.0500   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    1.6167   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    0.5214   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 20  1  0  0  0  0
 29 30  1  0  0  0  0
 22 20  1  0  0  0  0
 27 28  1  1  0  0  0
  7  9  1  0  0  0  0
 25 26  1  0  0  0  0
  5 39  1  0  0  0  0
 15 16  1  0  0  0  0
 13 10  1  0  0  0  0
 13 53  1  1  0  0  0
  9 10  1  0  0  0  0
 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
 39 40  1  6  0  0  0
 20 38  1  0  0  0  0
 10 11  1  1  0  0  0
 27 25  1  0  0  0  0
 10 12  1  0  0  0  0
 30 34  2  0  0  0  0
 25 23  1  0  0  0  0
 27 38  1  0  0  0  0
 39 13  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  2  0  0  0  0
 31 30  1  0  0  0  0
  6  7  1  0  0  0  0
 22 63  1  1  0  0  0
  6  5  1  0  0  0  0
 39 22  1  0  0  0  0
 20 21  1  6  0  0  0
 38 36  1  0  0  0  0
  5  4  1  0  0  0  0
 36 35  1  0  0  0  0
  4  2  1  0  0  0  0
 35 29  1  0  0  0  0
  2  3  2  0  0  0  0
 29 27  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  2  0  0  0  0
 17 19  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 38 37  1  6  0  0  0
 36 37  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 44  1  6  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 25 66  1  6  0  0  0
 23 64  1  6  0  0  0
 36 77  1  1  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 29 71  1  6  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 26 67  1  0  0  0  0
 24 65  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 34 74  1  0  0  0  0
 32 73  1  0  0  0  0
 31 72  1  0  0  0  0
 15 56  1  1  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
   -3.3342    3.5497   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    3.2561   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    3.5299   -2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.6455   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.3481   -1.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9616    3.6389   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    4.0632    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    4.8382    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    3.3936    0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    2.3637    1.8239 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5392    3.0192    3.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    1.7279    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.3359    1.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9784    0.0211    2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -0.9591    1.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4111   -0.3043    2.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -0.3452    3.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    0.3935    3.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.9023    4.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -1.3964    0.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9661   -2.2478    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -0.1133   -0.4718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8285   -0.4372   -1.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2849   -0.6271   -2.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.6587   -2.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6006   -1.3829   -3.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -1.9534   -0.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5505   -0.7880   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -3.2988   -0.8794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7684   -3.3185   -1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -3.9295   -2.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741   -3.7323   -3.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561   -3.0578   -2.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -2.8234   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -3.6919    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -3.2732    1.1771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1679   -3.6810    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -2.2675    0.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7319    1.0683   -0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1080    0.7591   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2360    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    2.6205   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    4.0229   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    2.0684   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    3.5314   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    4.4579   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    3.4323    3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    2.3078    3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    3.8538    3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.0175    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    1.2183    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    2.5038    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    1.7870    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    0.2757    3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.4846    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -1.8487    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.0909    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    1.4344    3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.3757    4.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -3.1283    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -2.6059   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -1.7278    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.3756   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    0.4439   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -0.7367   -3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -2.5385   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -2.1202   -3.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -0.6523   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -0.9561    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    0.1853   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -4.0656   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -4.4582   -3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0294   -4.0041   -3.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -2.2991   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440   -3.1607    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -4.7680    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -3.2667    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -0.0500   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    1.6167   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    0.5214   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 20  1  0
 29 30  1  0
 22 20  1  0
 27 28  1  1
  7  9  1  0
 25 26  1  0
  5 39  1  0
 15 16  1  0
 13 10  1  0
 13 53  1  1
  9 10  1  0
 23 24  1  0
 22 23  1  0
 39 40  1  6
 20 38  1  0
 10 11  1  1
 27 25  1  0
 10 12  1  0
 30 34  2  0
 25 23  1  0
 27 38  1  0
 39 13  1  0
 34 33  1  0
 33 32  1  0
 32 31  2  0
 31 30  1  0
  6  7  1  0
 22 63  1  1
  6  5  1  0
 39 22  1  0
 20 21  1  6
 38 36  1  0
  5  4  1  0
 36 35  1  0
  4  2  1  0
 35 29  1  0
  2  3  2  0
 29 27  1  0
  2  1  1  0
 13 14  1  0
 16 17  1  0
  7  8  2  0
 17 19  2  0
 14 15  1  0
 17 18  1  0
 38 37  1  6
 36 37  1  0
  6 45  1  0
  6 46  1  0
  5 44  1  6
 14 54  1  0
 14 55  1  0
 25 66  1  6
 23 64  1  6
 36 77  1  1
 35 75  1  0
 35 76  1  0
 29 71  1  6
 28 68  1  0
 28 69  1  0
 28 70  1  0
 26 67  1  0
 24 65  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 34 74  1  0
 32 73  1  0
 31 72  1  0
 15 56  1  1
 21 60  1  0
 21 61  1  0
 21 62  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
M  END


  Mrv1652306212102533D          

 80 85  0  0  0  0            999 V2000
   -3.3342    3.5497   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    3.2561   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    3.5299   -2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.6455   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.3481   -1.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9616    3.6389   -1.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1916    4.0632    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    4.8382    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    3.3936    0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    2.3637    1.8239 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5392    3.0192    3.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    1.7279    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.3359    1.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9784    0.0211    2.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1736   -0.9591    1.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4111   -0.3043    2.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -0.3452    3.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    0.3935    3.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.9023    4.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -1.3964    0.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9661   -2.2478    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -0.1133   -0.4718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8285   -0.4372   -1.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2849   -0.6271   -2.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.6587   -2.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6006   -1.3829   -3.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -1.9534   -0.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5505   -0.7880   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -3.2988   -0.8794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7684   -3.3185   -1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -3.9295   -2.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741   -3.7323   -3.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561   -3.0578   -2.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -2.8234   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -3.6919    0.6316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2053   -3.2732    1.1771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1679   -3.6810    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -2.2675    0.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7319    1.0683   -0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1080    0.7591   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2360    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    2.6205   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    4.0229   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    2.0684   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    3.5314   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    4.4579   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    3.4323    3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    2.3078    3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    3.8538    3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.0175    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    1.2183    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    2.5038    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    1.7870    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    0.2757    3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.4846    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -1.8487    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.0909    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    1.4344    3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.3757    4.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -3.1283    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -2.6059   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -1.7278    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.3756   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    0.4439   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -0.7367   -3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -2.5385   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -2.1202   -3.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -0.6523   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -0.9561    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    0.1853   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -4.0656   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -4.4582   -3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0294   -4.0041   -3.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -2.2991   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440   -3.1607    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -4.7680    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -3.2667    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -0.0500   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    1.6167   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    0.5214   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 20  1  0  0  0  0
 29 30  1  0  0  0  0
 22 20  1  0  0  0  0
 27 28  1  1  0  0  0
  7  9  1  0  0  0  0
 25 26  1  0  0  0  0
  5 39  1  0  0  0  0
 15 16  1  0  0  0  0
 13 10  1  0  0  0  0
 13 53  1  1  0  0  0
  9 10  1  0  0  0  0
 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
 39 40  1  6  0  0  0
 20 38  1  0  0  0  0
 10 11  1  1  0  0  0
 27 25  1  0  0  0  0
 10 12  1  0  0  0  0
 30 34  2  0  0  0  0
 25 23  1  0  0  0  0
 27 38  1  0  0  0  0
 39 13  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  2  0  0  0  0
 31 30  1  0  0  0  0
  6  7  1  0  0  0  0
 22 63  1  1  0  0  0
  6  5  1  0  0  0  0
 39 22  1  0  0  0  0
 20 21  1  6  0  0  0
 38 36  1  0  0  0  0
  5  4  1  0  0  0  0
 36 35  1  0  0  0  0
  4  2  1  0  0  0  0
 35 29  1  0  0  0  0
  2  3  2  0  0  0  0
 29 27  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  2  0  0  0  0
 17 19  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 38 37  1  6  0  0  0
 36 37  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 44  1  6  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 25 66  1  6  0  0  0
 23 64  1  6  0  0  0
 36 77  1  1  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 29 71  1  6  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 26 67  1  0  0  0  0
 24 65  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 34 74  1  0  0  0  0
 32 73  1  0  0  0  0
 31 72  1  0  0  0  0
 15 56  1  1  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@]([H])(C3=C([H])OC([H])=C3[H])C([H])([H])[C@@]3([H])O[C@@]23[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@@](C([H])([H])[H])([C@@]12[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)OC3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O10/c1-14(31)37-19-12-22(33)40-26(3,4)18-11-20(38-15(2)32)29(7)24(27(18,19)5)23(34)25(35)28(6)17(16-8-9-36-13-16)10-21-30(28,29)39-21/h8-9,13,17-21,23-25,34-35H,10-12H2,1-7H3/t17-,18-,19-,20+,21+,23+,24+,25-,27+,28+,29+,30+/m0/s1

> <INCHI_KEY>
HSZTWKYZYXNVNE-ZBWDKIFYSA-N

> <FORMULA>
C30H40O10

> <MOLECULAR_WEIGHT>
560.64

> <EXACT_MASS>
560.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.20656217921485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,8R,10R,11S,12R,14R,16R,17R,18R,19R)-3-(acetyloxy)-16-(furan-3-yl)-18,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.0^{2,8}.0^{12,14}.0^{12,17}]nonadecan-10-yl acetate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
1.260967066

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.912049666003426

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.453207379507393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7893460810471846

> <JCHEM_POLAR_SURFACE_AREA>
145.03

> <JCHEM_REFRACTIVITY>
137.1679

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,8R,10R,11S,12R,14R,16R,17R,18R,19R)-3-(acetyloxy)-16-(furan-3-yl)-18,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.0^{2,8}.0^{12,14}.0^{12,17}]nonadecan-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
   -3.3342    3.5497   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    3.2561   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    3.5299   -2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.6455   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.3481   -1.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9616    3.6389   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    4.0632    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    4.8382    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    3.3936    0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    2.3637    1.8239 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5392    3.0192    3.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    1.7279    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.3359    1.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9784    0.0211    2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -0.9591    1.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4111   -0.3043    2.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -0.3452    3.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    0.3935    3.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.9023    4.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -1.3964    0.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9661   -2.2478    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -0.1133   -0.4718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8285   -0.4372   -1.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2849   -0.6271   -2.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.6587   -2.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6006   -1.3829   -3.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -1.9534   -0.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5505   -0.7880   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -3.2988   -0.8794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7684   -3.3185   -1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -3.9295   -2.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741   -3.7323   -3.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561   -3.0578   -2.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -2.8234   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -3.6919    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -3.2732    1.1771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1679   -3.6810    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -2.2675    0.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7319    1.0683   -0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1080    0.7591   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2360    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    2.6205   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    4.0229   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    2.0684   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    3.5314   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    4.4579   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    3.4323    3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    2.3078    3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    3.8538    3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.0175    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    1.2183    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    2.5038    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    1.7870    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    0.2757    3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.4846    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -1.8487    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.0909    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    1.4344    3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.3757    4.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -3.1283    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -2.6059   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -1.7278    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.3756   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    0.4439   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -0.7367   -3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -2.5385   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -2.1202   -3.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -0.6523   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -0.9561    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    0.1853   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -4.0656   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -4.4582   -3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0294   -4.0041   -3.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -2.2991   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440   -3.1607    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -4.7680    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -3.2667    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -0.0500   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    1.6167   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    0.5214   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 20  1  0
 29 30  1  0
 22 20  1  0
 27 28  1  1
  7  9  1  0
 25 26  1  0
  5 39  1  0
 15 16  1  0
 13 10  1  0
 13 53  1  1
  9 10  1  0
 23 24  1  0
 22 23  1  0
 39 40  1  6
 20 38  1  0
 10 11  1  1
 27 25  1  0
 10 12  1  0
 30 34  2  0
 25 23  1  0
 27 38  1  0
 39 13  1  0
 34 33  1  0
 33 32  1  0
 32 31  2  0
 31 30  1  0
  6  7  1  0
 22 63  1  1
  6  5  1  0
 39 22  1  0
 20 21  1  6
 38 36  1  0
  5  4  1  0
 36 35  1  0
  4  2  1  0
 35 29  1  0
  2  3  2  0
 29 27  1  0
  2  1  1  0
 13 14  1  0
 16 17  1  0
  7  8  2  0
 17 19  2  0
 14 15  1  0
 17 18  1  0
 38 37  1  6
 36 37  1  0
  6 45  1  0
  6 46  1  0
  5 44  1  6
 14 54  1  0
 14 55  1  0
 25 66  1  6
 23 64  1  6
 36 77  1  1
 35 75  1  0
 35 76  1  0
 29 71  1  6
 28 68  1  0
 28 69  1  0
 28 70  1  0
 26 67  1  0
 24 65  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 34 74  1  0
 32 73  1  0
 31 72  1  0
 15 56  1  1
 21 60  1  0
 21 61  1  0
 21 62  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 18 57  1  0
 18 58  1  0
 18 59  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      -3.334   3.550  -0.622  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.059   3.256  -1.348  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.848   3.530  -2.520  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.175   2.646  -0.510  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.144   2.348  -1.040  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.962   3.639  -1.035  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.192   4.063   0.373  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.493   4.838   1.006  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.259   3.394   0.859  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.979   2.364   1.824  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.539   3.019   3.153  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.360   1.728   2.091  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.877   1.336   1.310  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.978   0.021   2.132  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.174  -0.959   1.908  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.411  -0.304   2.284  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.749  -0.345   3.601  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.033   0.394   3.818  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.111  -0.902   4.482  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.275  -1.396   0.425  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.966  -2.248   0.041  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.372  -0.113  -0.472  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.829  -0.437  -1.935  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.285  -0.627  -2.805  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.785  -1.659  -2.118  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.601  -1.383  -3.260  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.600  -1.953  -0.851  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.551  -0.788  -0.478  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.448  -3.299  -0.879  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.768  -3.318  -1.589  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.039  -3.930  -2.852  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.374  -3.732  -3.111  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.956  -3.058  -2.090  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.989  -2.823  -1.170  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.543  -3.692   0.632  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.205  -3.273   1.177  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.168  -3.681   0.321  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.563  -2.268   0.250  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.732   1.068  -0.270  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.108   0.759  -0.895  0.00  0.00           C+0
HETATM   41  H   UNK     0      -3.138   4.236   0.206  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.776   2.620  -0.254  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.042   4.023  -1.308  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.043   2.068  -2.096  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.918   3.531  -1.556  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.434   4.458  -1.537  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.528   3.432   3.086  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.546   2.308   3.985  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.201   3.854   3.412  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.344   1.018   2.923  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.755   1.218   1.209  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.095   2.504   2.339  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.085   1.787   1.594  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.993   0.276   3.198  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.927  -0.485   1.927  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.026  -1.849   2.534  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.837  -0.091   3.259  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.919   1.434   3.506  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.287   0.376   4.882  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.063  -3.128   0.688  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.905  -2.606  -0.992  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.911  -1.728   0.154  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.248   0.376  -0.047  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.354   0.444  -2.322  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.093  -0.737  -3.699  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.185  -2.539  -2.383  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.222  -2.120  -3.381  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.326  -0.652  -1.239  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.040  -0.956   0.487  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.073   0.185  -0.402  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.829  -4.066  -1.373  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.346  -4.458  -3.492  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.029  -4.004  -3.927  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.320  -2.299  -0.283  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.344  -3.161   1.156  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.708  -4.768   0.750  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.075  -3.267   2.245  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.636  -0.050  -0.397  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.783   1.617  -0.838  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.047   0.521  -1.957  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   39    6    4   44                                             
CONECT    6    7    5   45   46                                             
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10   13    9   11   12                                             
CONECT   11   10   47   48   49                                             
CONECT   12   10   50   51   52                                             
CONECT   13   10   53   39   14                                             
CONECT   14   13   15   54   55                                             
CONECT   15   20   16   14   56                                             
CONECT   16   15   17                                                       
CONECT   17   16   19   18                                                  
CONECT   18   17   57   58   59                                             
CONECT   19   17                                                            
CONECT   20   15   22   38   21                                             
CONECT   21   20   60   61   62                                             
CONECT   22   20   23   63   39                                             
CONECT   23   24   22   25   64                                             
CONECT   24   23   65                                                       
CONECT   25   26   27   23   66                                             
CONECT   26   25   67                                                       
CONECT   27   28   25   38   29                                             
CONECT   28   27   68   69   70                                             
CONECT   29   30   35   27   71                                             
CONECT   30   29   34   31                                                  
CONECT   31   32   30   72                                                  
CONECT   32   33   31   73                                                  
CONECT   33   34   32                                                       
CONECT   34   30   33   74                                                  
CONECT   35   36   29   75   76                                             
CONECT   36   38   35   37   77                                             
CONECT   37   38   36                                                       
CONECT   38   20   27   36   37                                             
CONECT   39    5   40   13   22                                             
CONECT   40   39   78   79   80                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
   -3.3342    3.5497   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    3.2561   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    3.5299   -2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.6455   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.3481   -1.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9616    3.6389   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    4.0632    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    4.8382    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    3.3936    0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    2.3637    1.8239 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5392    3.0192    3.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    1.7279    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.3359    1.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9784    0.0211    2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -0.9591    1.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4111   -0.3043    2.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -0.3452    3.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    0.3935    3.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.9023    4.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -1.3964    0.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9661   -2.2478    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -0.1133   -0.4718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8285   -0.4372   -1.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2849   -0.6271   -2.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.6587   -2.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6006   -1.3829   -3.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -1.9534   -0.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5505   -0.7880   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -3.2988   -0.8794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7684   -3.3185   -1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -3.9295   -2.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741   -3.7323   -3.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561   -3.0578   -2.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -2.8234   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -3.6919    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -3.2732    1.1771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1679   -3.6810    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -2.2675    0.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7319    1.0683   -0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1080    0.7591   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2360    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    2.6205   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    4.0229   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    2.0684   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    3.5314   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    4.4579   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    3.4323    3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    2.3078    3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    3.8538    3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.0175    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    1.2183    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    2.5038    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    1.7870    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    0.2757    3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.4846    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -1.8487    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.0909    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    1.4344    3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.3757    4.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -3.1283    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -2.6059   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -1.7278    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.3756   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    0.4439   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -0.7367   -3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -2.5385   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -2.1202   -3.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -0.6523   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -0.9561    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    0.1853   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -4.0656   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -4.4582   -3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0294   -4.0041   -3.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -2.2991   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440   -3.1607    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -4.7680    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -3.2667    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -0.0500   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    1.6167   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    0.5214   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 20  1  0
 29 30  1  0
 22 20  1  0
 27 28  1  1
  7  9  1  0
 25 26  1  0
  5 39  1  0
 15 16  1  0
 13 10  1  0
 13 53  1  1
  9 10  1  0
 23 24  1  0
 22 23  1  0
 39 40  1  6
 20 38  1  0
 10 11  1  1
 27 25  1  0
 10 12  1  0
 30 34  2  0
 25 23  1  0
 27 38  1  0
 39 13  1  0
 34 33  1  0
 33 32  1  0
 32 31  2  0
 31 30  1  0
  6  7  1  0
 22 63  1  1
  6  5  1  0
 39 22  1  0
 20 21  1  6
 38 36  1  0
  5  4  1  0
 36 35  1  0
  4  2  1  0
 35 29  1  0
  2  3  2  0
 29 27  1  0
  2  1  1  0
 13 14  1  0
 16 17  1  0
  7  8  2  0
 17 19  2  0
 14 15  1  0
 17 18  1  0
 38 37  1  6
 36 37  1  0
  6 45  1  0
  6 46  1  0
  5 44  1  6
 14 54  1  0
 14 55  1  0
 25 66  1  6
 23 64  1  6
 36 77  1  1
 35 75  1  0
 35 76  1  0
 29 71  1  6
 28 68  1  0
 28 69  1  0
 28 70  1  0
 26 67  1  0
 24 65  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 34 74  1  0
 32 73  1  0
 31 72  1  0
 15 56  1  1
 21 60  1  0
 21 61  1  0
 21 62  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₁₀

Average Mass

560.6400 Da

Monoisotopic Mass

560.26215 Da

IUPAC Name

(1R,2R,3S,8R,10R,11S,12R,14R,16R,17R,18R,19R)-3-(acetyloxy)-16-(furan-3-yl)-18,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.0^{2,8}.0^{12,14}.0^{12,17}]nonadecan-10-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@]([H])(C3=C([H])OC([H])=C3[H])C([H])([H])[C@@]3([H])O[C@@]23[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@@](C([H])([H])[H])([C@@]12[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)OC3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O10/c1-14(31)37-19-12-22(33)40-26(3,4)18-11-20(38-15(2)32)29(7)24(27(18,19)5)23(34)25(35)28(6)17(16-8-9-36-13-16)10-21-30(28,29)39-21/h8-9,13,17-21,23-25,34-35H,10-12H2,1-7H3/t17-,18-,19-,20+,21+,23+,24+,25-,27+,28+,29+,30+/m0/s1

InChI Key

HSZTWKYZYXNVNE-ZBWDKIFYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Aphanamixis grandifolia	JEOL database	Zhang, Y., et al, J. Nat. Prod. 76, 1191 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Caprolactone
Oxepane
Pyran
Oxane
Heteroaromatic compound
Cyclic alcohol
Furan
Carboxylic acid ester
1,2-diol
Secondary alcohol
Lactone
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	3.01	ALOGPS
logP	1.26	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	137.17 m³·mol⁻¹	ChemAxon
Polarizability	57.21 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

30831765

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71726325

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, Y., et al. (2013). Zhang, Y., et al, J. Nat. Prod. 76, 1191 (2013). J. Nat. Prod..

Showing NP-Card for aphanalide L (NP0043485)

MOL for NP0043485 (aphanalide L)

3D MOL for NP0043485 (aphanalide L)

3D SDF for NP0043485 (aphanalide L)

3D-SDF for NP0043485 (aphanalide L)

PDB for NP0043485 (aphanalide L)

3D PDB for NP0043485 (aphanalide L)

SMILES for NP0043485 (aphanalide L)

INCHI for NP0043485 (aphanalide L)

Structure for NP0043485 (aphanalide L)

3D Structure for NP0043485 (aphanalide L)