NP-MRD: Showing NP-Card for kadangustin C (NP0033622)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-20 17:35:29 UTC

Updated at

2021-06-30 00:03:31 UTC

NP-MRD ID

NP0033622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kadangustin C

Provided By

JEOL Database JEOL Logo

Description

Kadangustin C belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. kadangustin C is found in Kadsura angustifolia. It was first documented in 2008 (Gao, X. -M., et al.). Based on a literature review very few articles have been published on Kadangustin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119353D          

 83 86  0  0  0  0            999 V2000
   -5.7832   -2.9095    3.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -2.9082    1.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -2.1568    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.4319    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.6148    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.5608   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670   -1.2698   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -1.1596   -2.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948   -2.0811   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133   -2.6985   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -4.0720   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.1545   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    1.5636   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    2.1703   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.4213   -2.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    1.9406   -3.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    3.3556   -3.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    0.0304   -2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -0.7303   -3.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -1.0197   -4.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.5969   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.9746   -1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.5560   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    2.5008   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9775    2.0812   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    2.4575   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    1.9113   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    3.1671   -2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    2.7791    1.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7246    3.3799    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.6812    2.5118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8870    1.6771    2.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    2.1600    3.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    0.2152    2.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5706    0.1584    1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.3491    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    0.6389    3.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.2074    1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.5135    2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    0.4187    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.5750   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    0.4985   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068    0.2770   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    0.1362    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    0.2115    2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -3.3551    3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517   -1.9009    3.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6318   -3.5298    3.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -1.4610    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -1.7517   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971   -4.1701    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -4.5702   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086   -4.5787   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    3.2556   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    3.5928   -3.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    3.7939   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    3.7907   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.6029   -4.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -0.1023   -4.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -1.6219   -4.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -3.6433   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -2.2747    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -2.2915   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    3.4846   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078    2.3638   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6484    2.1545   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.8247   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    3.6230    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    3.7526    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    4.2395    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.6661    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    1.0252    3.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683    1.3555    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    2.6759    3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    1.7515    3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.3067    3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.1370    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    0.8460    3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    0.7658   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    0.6154   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    0.2181   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -0.0320    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    0.0982    3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  9  3  2  0  0  0  0
 34 35  1  0  0  0  0
 14 15  2  0  0  0  0
 31 33  1  1  0  0  0
  3  4  1  0  0  0  0
 31 32  1  0  0  0  0
 15 18  1  0  0  0  0
 24 25  1  0  0  0  0
  4  5  2  0  0  0  0
 25 26  1  0  0  0  0
  5  6  1  0  0  0  0
 26 27  1  0  0  0  0
 18 21  2  0  0  0  0
 26 28  2  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
 21 22  1  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  2  0  0  0  0
 19 20  1  0  0  0  0
 29 31  1  0  0  0  0
  9 10  1  0  0  0  0
 29 30  1  0  0  0  0
 12  6  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
 13 24  1  0  0  0  0
 38 39  2  0  0  0  0
  6  7  2  0  0  0  0
 39 40  1  0  0  0  0
  5 34  1  0  0  0  0
 36 37  2  0  0  0  0
 13 14  1  0  0  0  0
 40 41  2  0  0  0  0
 24 29  1  0  0  0  0
 41 42  1  0  0  0  0
  7  9  1  0  0  0  0
 42 43  2  0  0  0  0
 34 31  1  0  0  0  0
 43 44  1  0  0  0  0
 21 12  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 14 54  1  0  0  0  0
  4 49  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 24 64  1  6  0  0  0
 34 76  1  1  0  0  0
 29 68  1  1  0  0  0
  8 50  1  0  0  0  0
 33 75  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 38 77  1  0  0  0  0
 39 78  1  0  0  0  0
 41 79  1  0  0  0  0
 42 80  1  0  0  0  0
 43 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 83  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -5.7832   -2.9095    3.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -2.9082    1.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -2.1568    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.4319    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.6148    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.5608   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670   -1.2698   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -1.1596   -2.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948   -2.0811   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133   -2.6985   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -4.0720   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.1545   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    1.5636   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    2.1703   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.4213   -2.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    1.9406   -3.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    3.3556   -3.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    0.0304   -2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -0.7303   -3.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -1.0197   -4.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.5969   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.9746   -1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.5560   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    2.5008   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9775    2.0812   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    2.4575   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    1.9113   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    3.1671   -2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    2.7791    1.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7246    3.3799    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.6812    2.5118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8870    1.6771    2.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    2.1600    3.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    0.2152    2.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5706    0.1584    1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.3491    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    0.6389    3.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.2074    1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.5135    2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    0.4187    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.5750   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    0.4985   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068    0.2770   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    0.1362    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    0.2115    2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -3.3551    3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517   -1.9009    3.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6318   -3.5298    3.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -1.4610    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -1.7517   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971   -4.1701    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -4.5702   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086   -4.5787   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    3.2556   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    3.5928   -3.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    3.7939   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    3.7907   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.6029   -4.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -0.1023   -4.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -1.6219   -4.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -3.6433   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -2.2747    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -2.2915   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    3.4846   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078    2.3638   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6484    2.1545   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.8247   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    3.6230    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    3.7526    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    4.2395    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.6661    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    1.0252    3.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683    1.3555    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    2.6759    3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    1.7515    3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.3067    3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.1370    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    0.8460    3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    0.7658   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    0.6154   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    0.2181   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -0.0320    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    0.0982    3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  9  3  2  0
 34 35  1  0
 14 15  2  0
 31 33  1  1
  3  4  1  0
 31 32  1  0
 15 18  1  0
 24 25  1  0
  4  5  2  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 18 21  2  0
 26 28  2  0
  3  2  1  0
 15 16  1  0
 21 22  1  0
 16 17  1  0
  2  1  1  0
 18 19  1  0
 12 13  2  0
 19 20  1  0
 29 31  1  0
  9 10  1  0
 29 30  1  0
 12  6  1  0
 22 23  1  0
 10 11  1  0
 35 36  1  0
 36 38  1  0
 13 24  1  0
 38 39  2  0
  6  7  2  0
 39 40  1  0
  5 34  1  0
 36 37  2  0
 13 14  1  0
 40 41  2  0
 24 29  1  0
 41 42  1  0
  7  9  1  0
 42 43  2  0
 34 31  1  0
 43 44  1  0
 21 12  1  0
 44 45  2  0
 45 40  1  0
 14 54  1  0
  4 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 24 64  1  6
 34 76  1  1
 29 68  1  1
  8 50  1  0
 33 75  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 38 77  1  0
 39 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
M  END


  Mrv1652306202119353D          

 83 86  0  0  0  0            999 V2000
   -5.7832   -2.9095    3.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -2.9082    1.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -2.1568    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.4319    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.6148    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.5608   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670   -1.2698   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -1.1596   -2.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948   -2.0811   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133   -2.6985   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -4.0720   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.1545   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    1.5636   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    2.1703   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.4213   -2.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    1.9406   -3.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    3.3556   -3.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    0.0304   -2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -0.7303   -3.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -1.0197   -4.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.5969   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.9746   -1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.5560   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    2.5008   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9775    2.0812   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    2.4575   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    1.9113   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    3.1671   -2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    2.7791    1.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7246    3.3799    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.6812    2.5118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8870    1.6771    2.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    2.1600    3.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    0.2152    2.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5706    0.1584    1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.3491    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    0.6389    3.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.2074    1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.5135    2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    0.4187    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.5750   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    0.4985   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068    0.2770   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    0.1362    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    0.2115    2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -3.3551    3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517   -1.9009    3.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6318   -3.5298    3.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -1.4610    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -1.7517   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971   -4.1701    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -4.5702   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086   -4.5787   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    3.2556   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    3.5928   -3.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    3.7939   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    3.7907   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.6029   -4.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -0.1023   -4.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -1.6219   -4.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -3.6433   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -2.2747    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -2.2915   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    3.4846   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078    2.3638   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6484    2.1545   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.8247   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    3.6230    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    3.7526    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    4.2395    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.6661    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    1.0252    3.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683    1.3555    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    2.6759    3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    1.7515    3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.3067    3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.1370    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    0.8460    3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    0.7658   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    0.6154   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    0.2181   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -0.0320    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    0.0982    3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  9  3  2  0  0  0  0
 34 35  1  0  0  0  0
 14 15  2  0  0  0  0
 31 33  1  1  0  0  0
  3  4  1  0  0  0  0
 31 32  1  0  0  0  0
 15 18  1  0  0  0  0
 24 25  1  0  0  0  0
  4  5  2  0  0  0  0
 25 26  1  0  0  0  0
  5  6  1  0  0  0  0
 26 27  1  0  0  0  0
 18 21  2  0  0  0  0
 26 28  2  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
 21 22  1  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  2  0  0  0  0
 19 20  1  0  0  0  0
 29 31  1  0  0  0  0
  9 10  1  0  0  0  0
 29 30  1  0  0  0  0
 12  6  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
 13 24  1  0  0  0  0
 38 39  2  0  0  0  0
  6  7  2  0  0  0  0
 39 40  1  0  0  0  0
  5 34  1  0  0  0  0
 36 37  2  0  0  0  0
 13 14  1  0  0  0  0
 40 41  2  0  0  0  0
 24 29  1  0  0  0  0
 41 42  1  0  0  0  0
  7  9  1  0  0  0  0
 42 43  2  0  0  0  0
 34 31  1  0  0  0  0
 43 44  1  0  0  0  0
 21 12  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 14 54  1  0  0  0  0
  4 49  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 24 64  1  6  0  0  0
 34 76  1  1  0  0  0
 29 68  1  1  0  0  0
  8 50  1  0  0  0  0
 33 75  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 38 77  1  0  0  0  0
 39 78  1  0  0  0  0
 41 79  1  0  0  0  0
 42 80  1  0  0  0  0
 43 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C3OC([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])C2=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O11/c1-18-29(44-19(2)35)21-16-24(40-5)31(42-7)32(43-8)27(21)26-22(17-23(39-4)30(41-6)28(26)37)33(34(18,3)38)45-25(36)15-14-20-12-10-9-11-13-20/h9-18,29,33,37-38H,1-8H3/b15-14+/t18-,29-,33+,34-/m0/s1

> <INCHI_KEY>
HCRDYSMLGNXTDO-FGMNBCQPSA-N

> <FORMULA>
C34H38O11

> <MOLECULAR_WEIGHT>
622.667

> <EXACT_MASS>
622.241412044

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.92834486654729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9S,10S,11S)-11-(acetyloxy)-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-8-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.606400343

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.602901393003421

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.340260402442748

> <JCHEM_PKA_STRONGEST_BASIC>
-3.416402760569885

> <JCHEM_POLAR_SURFACE_AREA>
139.21

> <JCHEM_REFRACTIVITY>
165.09599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9S,10S,11S)-11-(acetyloxy)-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-8-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -5.7832   -2.9095    3.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -2.9082    1.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -2.1568    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.4319    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.6148    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.5608   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670   -1.2698   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -1.1596   -2.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948   -2.0811   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133   -2.6985   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -4.0720   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.1545   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    1.5636   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    2.1703   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.4213   -2.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    1.9406   -3.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    3.3556   -3.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    0.0304   -2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -0.7303   -3.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -1.0197   -4.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.5969   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.9746   -1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.5560   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    2.5008   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9775    2.0812   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    2.4575   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    1.9113   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    3.1671   -2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    2.7791    1.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7246    3.3799    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.6812    2.5118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8870    1.6771    2.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    2.1600    3.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    0.2152    2.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5706    0.1584    1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.3491    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    0.6389    3.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.2074    1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.5135    2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    0.4187    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.5750   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    0.4985   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068    0.2770   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    0.1362    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    0.2115    2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -3.3551    3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517   -1.9009    3.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6318   -3.5298    3.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -1.4610    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -1.7517   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971   -4.1701    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -4.5702   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086   -4.5787   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    3.2556   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    3.5928   -3.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    3.7939   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    3.7907   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.6029   -4.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -0.1023   -4.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -1.6219   -4.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -3.6433   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -2.2747    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -2.2915   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    3.4846   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078    2.3638   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6484    2.1545   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.8247   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    3.6230    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    3.7526    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    4.2395    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.6661    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    1.0252    3.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683    1.3555    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    2.6759    3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    1.7515    3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.3067    3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.1370    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    0.8460    3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    0.7658   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    0.6154   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    0.2181   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -0.0320    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    0.0982    3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  9  3  2  0
 34 35  1  0
 14 15  2  0
 31 33  1  1
  3  4  1  0
 31 32  1  0
 15 18  1  0
 24 25  1  0
  4  5  2  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 18 21  2  0
 26 28  2  0
  3  2  1  0
 15 16  1  0
 21 22  1  0
 16 17  1  0
  2  1  1  0
 18 19  1  0
 12 13  2  0
 19 20  1  0
 29 31  1  0
  9 10  1  0
 29 30  1  0
 12  6  1  0
 22 23  1  0
 10 11  1  0
 35 36  1  0
 36 38  1  0
 13 24  1  0
 38 39  2  0
  6  7  2  0
 39 40  1  0
  5 34  1  0
 36 37  2  0
 13 14  1  0
 40 41  2  0
 24 29  1  0
 41 42  1  0
  7  9  1  0
 42 43  2  0
 34 31  1  0
 43 44  1  0
 21 12  1  0
 44 45  2  0
 45 40  1  0
 14 54  1  0
  4 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 24 64  1  6
 34 76  1  1
 29 68  1  1
  8 50  1  0
 33 75  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 38 77  1  0
 39 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  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      -5.783  -2.910   3.371  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.734  -2.908   1.950  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.768  -2.157   1.339  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.785  -1.432   2.025  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.837  -0.615   1.354  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.851  -0.561  -0.056  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.867  -1.270  -0.726  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.978  -1.160  -2.096  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.795  -2.081  -0.055  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.713  -2.699  -0.875  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.944  -4.072  -0.567  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.816   0.155  -0.834  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.702   1.564  -0.843  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.680   2.170  -1.621  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.238   1.421  -2.358  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.264   1.941  -3.102  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.365   3.356  -3.185  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.125   0.030  -2.344  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.034  -0.730  -3.044  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.511  -1.020  -4.341  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.865  -0.597  -1.573  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.951  -1.975  -1.586  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000  -2.556  -0.698  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.604   2.501  -0.044  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.978   2.081  -0.066  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.705   2.458  -1.153  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.096   1.911  -1.051  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.310   3.167  -2.068  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.144   2.779   1.420  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.725   3.380   1.450  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.397   1.681   2.512  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.887   1.677   2.931  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.771   2.160   3.737  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.888   0.215   2.221  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.571   0.158   1.638  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.498   0.349   2.436  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.466   0.639   3.619  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.706   0.207   1.602  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.916   0.514   2.094  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.163   0.419   1.319  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.207   0.575  -0.074  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.421   0.499  -0.762  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.607   0.277  -0.065  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.580   0.136   1.320  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.366   0.212   2.008  0.00  0.00           C+0
HETATM   46  H   UNK     0      -4.878  -3.355   3.796  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.952  -1.901   3.763  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.632  -3.530   3.675  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.748  -1.461   3.111  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.713  -1.752  -2.344  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.797  -4.170   0.111  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.057  -4.570  -0.160  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.209  -4.579  -1.500  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.622   3.256  -1.626  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.213   3.593  -3.835  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.567   3.794  -2.202  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.468   3.791  -3.637  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.263  -1.603  -4.880  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.323  -0.102  -4.910  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.402  -1.622  -4.279  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.095  -3.643  -0.774  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.208  -2.275   0.339  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.029  -2.292  -0.962  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.564   3.485  -0.534  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.608   2.364  -0.198  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.648   2.155  -1.963  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.068   0.825  -0.948  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.776   3.623   1.743  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.463   3.753   2.446  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.661   4.239   0.773  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.041   2.666   1.145  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.040   1.025   3.800  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.568   1.355   2.142  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.203   2.676   3.256  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.886   1.752   3.839  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.812  -0.307   3.186  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.559  -0.137   0.587  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.017   0.846   3.125  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.304   0.766  -0.651  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.437   0.615  -1.843  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.550   0.218  -0.602  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.504  -0.032   1.867  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.371   0.098   3.090  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3    9    4    2                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6   34                                                  
CONECT    6    5   12    7                                                  
CONECT    7    8    6    9                                                  
CONECT    8    7   50                                                       
CONECT    9    3   10    7                                                  
CONECT   10    9   11                                                       
CONECT   11   10   51   52   53                                             
CONECT   12   13    6   21                                                  
CONECT   13   12   24   14                                                  
CONECT   14   15   13   54                                                  
CONECT   15   14   18   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   55   56   57                                             
CONECT   18   15   21   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   58   59   60                                             
CONECT   21   18   22   12                                                  
CONECT   22   21   23                                                       
CONECT   23   22   61   62   63                                             
CONECT   24   25   13   29   64                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   65   66   67                                             
CONECT   28   26                                                            
CONECT   29   31   30   24   68                                             
CONECT   30   29   69   70   71                                             
CONECT   31   33   32   29   34                                             
CONECT   32   31   72   73   74                                             
CONECT   33   31   75                                                       
CONECT   34   35    5   31   76                                             
CONECT   35   34   36                                                       
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   39   77                                                  
CONECT   39   38   40   78                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   79                                                  
CONECT   42   41   43   80                                                  
CONECT   43   42   44   81                                                  
CONECT   44   43   45   82                                                  
CONECT   45   44   40   83                                                  
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    8                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   14                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
CONECT   82   44                                                            
CONECT   83   45                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
   -5.7832   -2.9095    3.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -2.9082    1.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -2.1568    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.4319    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.6148    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.5608   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670   -1.2698   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -1.1596   -2.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948   -2.0811   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133   -2.6985   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -4.0720   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.1545   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    1.5636   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    2.1703   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.4213   -2.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    1.9406   -3.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    3.3556   -3.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    0.0304   -2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -0.7303   -3.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -1.0197   -4.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.5969   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.9746   -1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.5560   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    2.5008   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9775    2.0812   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    2.4575   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    1.9113   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    3.1671   -2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    2.7791    1.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7246    3.3799    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.6812    2.5118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8870    1.6771    2.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    2.1600    3.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    0.2152    2.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5706    0.1584    1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.3491    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    0.6389    3.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.2074    1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.5135    2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    0.4187    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.5750   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    0.4985   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068    0.2770   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    0.1362    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    0.2115    2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -3.3551    3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517   -1.9009    3.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6318   -3.5298    3.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -1.4610    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -1.7517   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971   -4.1701    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -4.5702   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086   -4.5787   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    3.2556   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    3.5928   -3.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    3.7939   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    3.7907   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.6029   -4.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -0.1023   -4.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -1.6219   -4.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -3.6433   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -2.2747    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -2.2915   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    3.4846   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078    2.3638   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6484    2.1545   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.8247   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    3.6230    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    3.7526    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    4.2395    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.6661    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    1.0252    3.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683    1.3555    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    2.6759    3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    1.7515    3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.3067    3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.1370    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    0.8460    3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    0.7658   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    0.6154   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    0.2181   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -0.0320    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    0.0982    3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  9  3  2  0
 34 35  1  0
 14 15  2  0
 31 33  1  1
  3  4  1  0
 31 32  1  0
 15 18  1  0
 24 25  1  0
  4  5  2  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 18 21  2  0
 26 28  2  0
  3  2  1  0
 15 16  1  0
 21 22  1  0
 16 17  1  0
  2  1  1  0
 18 19  1  0
 12 13  2  0
 19 20  1  0
 29 31  1  0
  9 10  1  0
 29 30  1  0
 12  6  1  0
 22 23  1  0
 10 11  1  0
 35 36  1  0
 36 38  1  0
 13 24  1  0
 38 39  2  0
  6  7  2  0
 39 40  1  0
  5 34  1  0
 36 37  2  0
 13 14  1  0
 40 41  2  0
 24 29  1  0
 41 42  1  0
  7  9  1  0
 42 43  2  0
 34 31  1  0
 43 44  1  0
 21 12  1  0
 44 45  2  0
 45 40  1  0
 14 54  1  0
  4 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 24 64  1  6
 34 76  1  1
 29 68  1  1
  8 50  1  0
 33 75  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 38 77  1  0
 39 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₈O₁₁

Average Mass

622.6670 Da

Monoisotopic Mass

622.24141 Da

IUPAC Name

(8R,9S,10S,11S)-11-(acetyloxy)-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-8-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(8R,9S,10S,11S)-11-(acetyloxy)-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-8-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C3=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C3OC([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])C2=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C34H38O11/c1-18-29(44-19(2)35)21-16-24(40-5)31(42-7)32(43-8)27(21)26-22(17-23(39-4)30(41-6)28(26)37)33(34(18,3)38)45-25(36)15-14-20-12-10-9-11-13-20/h9-18,29,33,37-38H,1-8H3/b15-14+/t18-,29-,33+,34-/m0/s1

InChI Key

HCRDYSMLGNXTDO-FGMNBCQPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Kadsura angustifolia	JEOL database	Gao, X. -M., et al, J. Nat. Prod. 71, 558 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzocyclooctane lignan
Cinnamic acid or derivatives
Cinnamic acid ester
Anisole
Styrene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.8	ALOGPS
logP	4.61	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.34	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.21 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	165.1 m³·mol⁻¹	ChemAxon
Polarizability	64.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23340839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24862692

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gao, X. -M., et al. (2008). Gao, X. -M., et al, J. Nat. Prod. 71, 558 (2008) . J. Nat. Prod..

Showing NP-Card for kadangustin C (NP0033622)

MOL for NP0033622 (kadangustin C)

3D MOL for NP0033622 (kadangustin C)

3D SDF for NP0033622 (kadangustin C)

3D-SDF for NP0033622 (kadangustin C)

PDB for NP0033622 (kadangustin C)

3D PDB for NP0033622 (kadangustin C)

SMILES for NP0033622 (kadangustin C)

INCHI for NP0033622 (kadangustin C)

Structure for NP0033622 (kadangustin C)

3D Structure for NP0033622 (kadangustin C)