NP-MRD: Showing NP-Card for antiaroside H (NP0035401)

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Record Information

Version

2.0

Created at

2021-06-20 18:51:23 UTC

Updated at

2021-06-30 00:06:22 UTC

NP-MRD ID

NP0035401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

antiaroside H

Provided By

JEOL Database JEOL Logo

Description

Antiaroside H belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. antiaroside H is found in Antiaris toxicaria. antiaroside H was first documented in 2010 (Shi, L. -S., et al.). Based on a literature review very few articles have been published on Antiaroside H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120513D          

 83 88  0  0  0  0            999 V2000
   -0.0741   -6.8803   -2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -6.1166   -2.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3207   -5.0644   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -4.2098   -1.7050 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5337   -3.1634   -0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -2.3255   -0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5345   -2.7186    0.5448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6347   -1.7599    0.7560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2111   -0.2607    0.9084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5830   -0.0898    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.7385    2.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -0.9216    3.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.6016    0.9226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0426    0.9610    2.3354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3494    1.7545    2.3242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7434    2.0185    3.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    3.0748    1.4906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3903    4.1115    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    3.5878    1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9996    5.0741    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    5.7536    2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579    7.1442    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    8.0424    2.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    7.2634    0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567    5.9896    0.1239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2143    2.8718   -0.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0105    2.1192   -0.6058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7711    2.7408    0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5037    3.9471   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    1.8559    0.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1032    1.4877   -1.4301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0993    0.3364   -1.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7366    0.1356   -0.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3844    1.4055   -0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.8877   -0.5159 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7574   -4.9867   -1.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512   -4.1269   -2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -6.1781   -2.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7357   -5.6983   -3.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575   -7.0232   -2.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6087   -7.7000   -1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -7.7332   -2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -7.2349   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -6.2185   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -5.6620   -3.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -3.7294   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -2.4138   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -3.7357    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -2.7625    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -2.0905    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -1.8719   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -0.6933    3.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -0.0294    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.5303    2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    0.0456    2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    1.0994    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    2.3917    4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    4.4126    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    5.0228    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    3.7176    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    3.2086    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769    5.4014    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    6.0962    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558    5.7188   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    3.5601   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166    2.1603    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    2.2284   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.0525   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    4.2255   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    2.4888    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    2.3793   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    1.2168   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    0.5571   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -0.5784   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    1.3822    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -0.8318    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -0.6080   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -5.3381   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -3.3568   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -6.7849   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -5.0786   -4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -7.7829   -3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -8.3031   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0  0  0  0
 13 14  1  0  0  0  0
 30 28  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
 17 28  1  0  0  0  0
  7  6  1  0  0  0  0
  4 36  1  0  0  0  0
 36 38  1  0  0  0  0
 38 40  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 19  1  0  0  0  0
 19 17  1  0  0  0  0
 40  2  1  0  0  0  0
  9 10  1  1  0  0  0
  7  8  1  0  0  0  0
 30 70  1  1  0  0  0
  6 35  1  0  0  0  0
 28 29  1  6  0  0  0
 35 33  1  0  0  0  0
 17 18  1  1  0  0  0
  9  8  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
  9 33  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  2  0  0  0  0
  6  5  1  0  0  0  0
 40 41  1  0  0  0  0
 13 53  1  6  0  0  0
  9 13  1  0  0  0  0
 22 23  2  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 31 30  1  0  0  0  0
 33 34  1  1  0  0  0
 13 30  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  0  0  0  0
 38 39  1  0  0  0  0
 41 83  1  0  0  0  0
 39 81  1  0  0  0  0
  4 46  1  6  0  0  0
 40 82  1  6  0  0  0
 38 80  1  1  0  0  0
 36 78  1  1  0  0  0
 37 79  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  6  0  0  0
 12 52  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  6 47  1  6  0  0  0
 35 76  1  0  0  0  0
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  8 50  1  0  0  0  0
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 14 54  1  0  0  0  0
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 16 57  1  0  0  0  0
M  END

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
   -0.0741   -6.8803   -2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -6.1166   -2.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3207   -5.0644   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -4.2098   -1.7050 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5337   -3.1634   -0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -2.3255   -0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5345   -2.7186    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -1.7599    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -0.2607    0.9084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5830   -0.0898    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.7385    2.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -0.9216    3.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.6016    0.9226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0426    0.9610    2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    1.7545    2.3242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7434    2.0185    3.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    3.0748    1.4906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3903    4.1115    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    3.5878    1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9996    5.0741    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    5.7536    2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579    7.1442    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    8.0424    2.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    7.2634    0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2143    2.8718   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    2.1192   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    2.7408    0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5037    3.9471   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    1.8559    0.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1032    1.4877   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    0.3364   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    0.1356   -0.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3844    1.4055   -0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.8877   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -4.9867   -1.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7128   -6.1781   -2.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6087   -7.7000   -1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0870   -5.6620   -3.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -3.7294   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1301    1.0994    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    2.3917    4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    4.4126    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    5.0228    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    3.7176    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    3.2086    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769    5.4014    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    6.0962    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558    5.7188   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    3.5601   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166    2.1603    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    2.2284   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.0525   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    4.2255   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    2.4888    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    2.3793   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    1.2168   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    0.5571   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -0.5784   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    1.3822    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -0.8318    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -0.6080   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -5.3381   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -3.3568   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -6.7849   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -5.0786   -4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -7.7829   -3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -8.3031   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 13 14  1  0
 30 28  1  0
 17 15  1  0
 15 14  1  0
 17 28  1  0
  7  6  1  0
  4 36  1  0
 36 38  1  0
 38 40  1  0
 28 27  1  0
 27 26  1  0
 26 19  1  0
 19 17  1  0
 40  2  1  0
  9 10  1  1
  7  8  1  0
 30 70  1  1
  6 35  1  0
 28 29  1  6
 35 33  1  0
 17 18  1  1
  9  8  1  0
 19 20  1  0
 20 25  1  0
  9 33  1  0
  2  3  1  0
  3  4  1  0
 25 24  1  0
 24 22  1  0
 22 21  1  0
 21 20  2  0
  6  5  1  0
 40 41  1  0
 13 53  1  6
  9 13  1  0
 22 23  2  0
 33 32  1  0
 32 31  1  0
 10 11  2  0
 10 12  1  0
 31 30  1  0
 33 34  1  1
 13 30  1  0
 15 16  1  0
  2  1  1  0
  4  5  1  0
 38 39  1  0
 41 83  1  0
 39 81  1  0
  4 46  1  6
 40 82  1  6
 38 80  1  1
 36 78  1  1
 37 79  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  6
 12 52  1  0
  7 48  1  0
  7 49  1  0
  6 47  1  6
 35 76  1  0
 35 77  1  0
  8 50  1  0
  8 51  1  0
 32 73  1  0
 32 74  1  0
 31 71  1  0
 31 72  1  0
 15 56  1  6
 27 67  1  0
 27 68  1  0
 26 65  1  0
 26 66  1  0
 19 61  1  1
 29 69  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 25 63  1  0
 25 64  1  0
 21 62  1  0
 14 54  1  0
 14 55  1  0
 34 75  1  0
 16 57  1  0
M  END


  Mrv1652306202120513D          

 83 88  0  0  0  0            999 V2000
   -0.0741   -6.8803   -2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -6.1166   -2.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3207   -5.0644   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -4.2098   -1.7050 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5337   -3.1634   -0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -2.3255   -0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5345   -2.7186    0.5448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6347   -1.7599    0.7560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2111   -0.2607    0.9084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5830   -0.0898    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.7385    2.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -0.9216    3.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.6016    0.9226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0426    0.9610    2.3354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3494    1.7545    2.3242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7434    2.0185    3.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    3.0748    1.4906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3903    4.1115    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    3.5878    1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9996    5.0741    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    5.7536    2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579    7.1442    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    8.0424    2.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    7.2634    0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567    5.9896    0.1239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2143    2.8718   -0.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0105    2.1192   -0.6058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7711    2.7408    0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5037    3.9471   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    1.8559    0.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1032    1.4877   -1.4301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0993    0.3364   -1.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7366    0.1356   -0.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3844    1.4055   -0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.8877   -0.5159 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7574   -4.9867   -1.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512   -4.1269   -2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -6.1781   -2.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7357   -5.6983   -3.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575   -7.0232   -2.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6087   -7.7000   -1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -7.7332   -2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -7.2349   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -6.2185   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -5.6620   -3.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -3.7294   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -2.4138   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -3.7357    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -2.7625    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -2.0905    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -1.8719   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -0.6933    3.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -0.0294    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.5303    2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    0.0456    2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    1.0994    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    2.3917    4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    4.4126    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    5.0228    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    3.7176    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    3.2086    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769    5.4014    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    6.0962    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558    5.7188   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    3.5601   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166    2.1603    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    2.2284   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.0525   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    4.2255   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    2.4888    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    2.3793   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    1.2168   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    0.5571   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -0.5784   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    1.3822    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -0.8318    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -0.6080   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -5.3381   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -3.3568   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -6.7849   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -5.0786   -4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -7.7829   -3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -8.3031   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0  0  0  0
 13 14  1  0  0  0  0
 30 28  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
 17 28  1  0  0  0  0
  7  6  1  0  0  0  0
  4 36  1  0  0  0  0
 36 38  1  0  0  0  0
 38 40  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 19  1  0  0  0  0
 19 17  1  0  0  0  0
 40  2  1  0  0  0  0
  9 10  1  1  0  0  0
  7  8  1  0  0  0  0
 30 70  1  1  0  0  0
  6 35  1  0  0  0  0
 28 29  1  6  0  0  0
 35 33  1  0  0  0  0
 17 18  1  1  0  0  0
  9  8  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
  9 33  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  2  0  0  0  0
  6  5  1  0  0  0  0
 40 41  1  0  0  0  0
 13 53  1  6  0  0  0
  9 13  1  0  0  0  0
 22 23  2  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 31 30  1  0  0  0  0
 33 34  1  1  0  0  0
 13 30  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  0  0  0  0
 38 39  1  0  0  0  0
 41 83  1  0  0  0  0
 39 81  1  0  0  0  0
  4 46  1  6  0  0  0
 40 82  1  6  0  0  0
 38 80  1  1  0  0  0
 36 78  1  1  0  0  0
 37 79  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  6  0  0  0
 12 52  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  6 47  1  6  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 15 56  1  6  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 19 61  1  1  0  0  0
 29 69  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 21 62  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 34 75  1  0  0  0  0
 16 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035401

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O12/c1-13-21(32)22(33)23(34)24(40-13)41-15-3-7-28(25(35)36)18-10-19(30)26(2)16(14-9-20(31)39-12-14)5-8-29(26,38)17(18)4-6-27(28,37)11-15/h9,13,15-19,21-24,30,32-34,37-38H,3-8,10-12H2,1-2H3,(H,35,36)/t13-,15+,16-,17-,18+,19-,21+,22-,23-,24+,26+,27+,28-,29+/m1/s1

> <INCHI_KEY>
PQWNIWYZNGKIOH-FMMXAFNOSA-N

> <FORMULA>
C29H42O12

> <MOLECULAR_WEIGHT>
582.643

> <EXACT_MASS>
582.267626792

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.88835923045458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.9277833310000019

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.151421904813207

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.003342376199072

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976518956475469

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
139.2274

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
   -0.0741   -6.8803   -2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -6.1166   -2.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3207   -5.0644   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -4.2098   -1.7050 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5337   -3.1634   -0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -2.3255   -0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5345   -2.7186    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -1.7599    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -0.2607    0.9084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5830   -0.0898    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6087   -7.7000   -1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -7.7332   -2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -7.2349   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -6.2185   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1668   -2.7625    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -2.0905    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3385   -0.0294    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.5303    2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    0.0456    2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    1.0994    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    2.3917    4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    4.4126    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    5.0228    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    3.7176    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    3.2086    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769    5.4014    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    6.0962    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0166    2.1603    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    2.2284   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.0525   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    4.2255   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    2.4888    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    2.3793   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    1.2168   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    0.5571   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -0.5784   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    1.3822    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -0.8318    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -0.6080   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -5.3381   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -3.3568   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -6.7849   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -5.0786   -4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -7.7829   -3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -8.3031   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 57  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.074  -6.880  -2.078  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.205  -6.117  -2.400  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.321  -5.064  -1.430  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.426  -4.210  -1.705  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.534  -3.163  -0.725  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.376  -2.325  -0.666  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.535  -2.719   0.545  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.635  -1.760   0.756  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.211  -0.261   0.908  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.583  -0.090   2.215  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.459   0.739   2.418  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.223  -0.922   3.208  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.551   0.602   0.923  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.043   0.961   2.335  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.349   1.755   2.324  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.743   2.018   3.671  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.274   3.075   1.491  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.390   4.112   2.215  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.741   3.588   1.254  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.000   5.074   1.205  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.702   5.754   2.113  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.758   7.144   1.673  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.316   8.042   2.275  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.095   7.263   0.494  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.557   5.990   0.124  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.214   2.872  -0.031  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.011   2.119  -0.606  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.771   2.741   0.058  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.504   3.947  -0.669  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.490   1.856   0.023  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.103   1.488  -1.430  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.099   0.336  -1.560  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.737   0.136  -0.287  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.384   1.406  -0.086  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.864  -0.888  -0.516  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.757  -4.987  -1.665  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.851  -4.127  -2.042  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.713  -6.178  -2.625  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.736  -5.698  -3.978  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.458  -7.023  -2.386  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.609  -7.700  -1.133  0.00  0.00           O+0
HETATM   42  H   UNK     0      -0.209  -7.733  -2.749  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.082  -7.235  -1.042  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.942  -6.218  -2.180  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.087  -5.662  -3.392  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.299  -3.729  -2.684  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.786  -2.414  -1.587  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.147  -3.736   0.419  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.167  -2.763   1.440  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.212  -2.091   1.628  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.313  -1.872  -0.100  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.811  -0.693   3.959  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.338  -0.029   0.488  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.283   1.530   2.882  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.205   0.046   2.919  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.130   1.099   1.920  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.986   2.392   4.154  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.830   4.413   3.172  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.244   5.023   1.630  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.390   3.718   2.420  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.370   3.209   2.073  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.177   5.401   3.011  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.473   6.096   0.066  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.956   5.719  -0.857  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.623   3.560  -0.778  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.017   2.160   0.200  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.001   2.228  -1.696  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.111   1.052  -0.382  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.588   4.226  -0.486  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.683   2.489   0.416  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.684   2.379  -1.914  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.985   1.217  -2.020  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.554   0.557  -2.415  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.641  -0.578  -1.823  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.858   1.382   0.773  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.591  -0.832   0.307  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.456  -0.608  -1.398  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.951  -5.338  -0.644  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.779  -3.357  -1.443  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.616  -6.785  -2.489  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.495  -5.079  -4.003  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.366  -7.783  -3.172  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.854  -8.303  -1.024  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2   40    3    1   45                                             
CONECT    3    2    4                                                       
CONECT    4   36    3    5   46                                             
CONECT    5    6    4                                                       
CONECT    6    7   35    5   47                                             
CONECT    7    6    8   48   49                                             
CONECT    8    7    9   50   51                                             
CONECT    9   10    8   33   13                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   52                                                       
CONECT   13   14   53    9   30                                             
CONECT   14   13   15   54   55                                             
CONECT   15   17   14   16   56                                             
CONECT   16   15   57                                                       
CONECT   17   15   28   19   18                                             
CONECT   18   17   58   59   60                                             
CONECT   19   26   17   20   61                                             
CONECT   20   19   25   21                                                  
CONECT   21   22   20   62                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22                                                       
CONECT   25   20   24   63   64                                             
CONECT   26   27   19   65   66                                             
CONECT   27   28   26   67   68                                             
CONECT   28   30   17   27   29                                             
CONECT   29   28   69                                                       
CONECT   30   28   70   31   13                                             
CONECT   31   32   30   71   72                                             
CONECT   32   33   31   73   74                                             
CONECT   33   35    9   32   34                                             
CONECT   34   33   75                                                       
CONECT   35    6   33   76   77                                             
CONECT   36   37    4   38   78                                             
CONECT   37   36   79                                                       
CONECT   38   36   40   39   80                                             
CONECT   39   38   81                                                       
CONECT   40   38    2   41   82                                             
CONECT   41   40   83                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

RDKit          3D

83 88  0  0  0  0  0  0  0  0999 V2000
   -0.0741   -6.8803   -2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -6.1166   -2.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3207   -5.0644   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -4.2098   -1.7050 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5337   -3.1634   -0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -2.3255   -0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5345   -2.7186    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -1.7599    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -0.2607    0.9084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5830   -0.0898    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.7385    2.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -0.9216    3.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.6016    0.9226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0426    0.9610    2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    1.7545    2.3242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7434    2.0185    3.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    3.0748    1.4906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3903    4.1115    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    3.5878    1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9996    5.0741    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    5.7536    2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579    7.1442    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    8.0424    2.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    7.2634    0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567    5.9896    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143    2.8718   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    2.1192   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    2.7408    0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5037    3.9471   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    1.8559    0.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1032    1.4877   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    0.3364   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    0.1356   -0.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3844    1.4055   -0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.8877   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -4.9867   -1.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512   -4.1269   -2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -6.1781   -2.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7357   -5.6983   -3.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1668   -2.7625    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -2.0905    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -1.8719   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3385   -0.0294    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1301    1.0994    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    2.3917    4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    4.4126    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    5.0228    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    3.7176    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    3.2086    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769    5.4014    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    6.0962    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558    5.7188   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    3.5601   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166    2.1603    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    2.2284   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.0525   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    4.2255   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    2.4888    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    2.3793   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    1.2168   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    0.5571   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -0.5784   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    1.3822    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -0.8318    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -0.6080   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -5.3381   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -3.3568   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -6.7849   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -5.0786   -4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -7.7829   -3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -8.3031   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 13 14  1  0
 30 28  1  0
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  9 10  1  1
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 34 75  1  0
 16 57  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₁₂

Average Mass

582.6430 Da

Monoisotopic Mass

582.26763 Da

IUPAC Name

(1S,2S,5S,7S,10R,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carboxylic acid

Traditional Name

(1S,2S,5S,7S,10R,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H42O12/c1-13-21(32)22(33)23(34)24(40-13)41-15-3-7-28(25(35)36)18-10-19(30)26(2)16(14-9-20(31)39-12-14)5-8-29(26,38)17(18)4-6-27(28,37)11-15/h9,13,15-19,21-24,30,32-34,37-38H,3-8,10-12H2,1-2H3,(H,35,36)/t13-,15+,16-,17-,18+,19-,21+,22-,23-,24+,26+,27+,28-,29+/m1/s1

InChI Key

PQWNIWYZNGKIOH-FMMXAFNOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Antiaris toxicaria	JEOL database	Shi, L. -S., et al, J. Nat. Prod. 73, 1214 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
19-hydroxysteroid
19-oxosteroid
12-hydroxysteroid
14-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Oxosteroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
2-furanone
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Dihydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.86	ALOGPS
logP	-0.93	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	139.23 m³·mol⁻¹	ChemAxon
Polarizability	59.89 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46872816

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shi, L. -S., et al. (2010). Shi, L. -S., et al, J. Nat. Prod. 73, 1214 (2010). J. Nat. Prod..

Showing NP-Card for antiaroside H (NP0035401)

MOL for NP0035401 (antiaroside H)

3D MOL for NP0035401 (antiaroside H)

3D SDF for NP0035401 (antiaroside H)

3D-SDF for NP0035401 (antiaroside H)

PDB for NP0035401 (antiaroside H)

3D PDB for NP0035401 (antiaroside H)

SMILES for NP0035401 (antiaroside H)

INCHI for NP0035401 (antiaroside H)

Structure for NP0035401 (antiaroside H)

3D Structure for NP0035401 (antiaroside H)