NP-MRD: Showing NP-Card for isorosthin A (NP0043504)

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Record Information

Version

2.0

Created at

2021-06-21 00:53:47 UTC

Updated at

2021-06-30 00:19:13 UTC

NP-MRD ID

NP0043504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isorosthin A

Provided By

JEOL Database JEOL Logo

Description

(1S,2R,4S,6S,9R,13S,16S,17R)-2,17-dihydroxy-10,10-dimethyl-3-methylidene-7,14-dioxapentacyclo[7.6.2.1¹,⁴.0⁶,¹⁶.0¹³,¹⁷]Octadecane-8,15-dione belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. isorosthin A is found in Isodon rosthornii. isorosthin A was first documented in 2013 (Zhan, R., et al.). Based on a literature review very few articles have been published on (1S,2R,4S,6S,9R,13S,16S,17R)-2,17-dihydroxy-10,10-dimethyl-3-methylidene-7,14-dioxapentacyclo[7.6.2.1¹,⁴.0⁶,¹⁶.0¹³,¹⁷]Octadecane-8,15-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102533D          

 49 53  0  0  0  0            999 V2000
   -1.0395   -3.9489   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -2.6528   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -1.7754   -2.4946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7847   -1.2192   -1.6950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4551    0.1261   -1.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3903    0.3986    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    1.4772    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    1.7007    1.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    2.3766    0.3314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2090    3.7482    1.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0769    4.6081    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    3.6445    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    4.5111    0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5474    3.6781   -0.1082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1849    2.3408   -0.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3941    1.6154   -1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208    0.4172   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    0.0096   -2.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -0.3864   -1.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3940   -0.6515   -2.8466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9672    0.1485   -0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2511    1.5335    0.1308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9007    1.3032    1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.8415   -1.1078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6595   -2.0006    0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -4.4480   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -4.5504   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.3136   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -1.0630   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.9396   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    0.9001   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.6734   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    5.6289    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    4.6813   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    4.1988    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    3.2731    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    4.6318    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.9967    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    4.8627   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    5.4124    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972    4.2497   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    3.5083    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    2.5427   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.9988   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    0.2330   -3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.5327    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.7998    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -2.1631   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -2.9465    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3 20  1  0  0  0  0
 19 20  1  0  0  0  0
 13 10  1  0  0  0  0
 15 16  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
  9  7  1  0  0  0  0
 21 46  1  1  0  0  0
  7  6  1  0  0  0  0
 19 24  1  0  0  0  0
  3  2  1  0  0  0  0
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 21  5  1  0  0  0  0
 19 17  1  6  0  0  0
 17 16  1  0  0  0  0
 10  9  1  0  0  0  0
 17 18  2  0  0  0  0
 22 15  1  0  0  0  0
  2  1  2  3  0  0  0
 22  9  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  1  0  0  0
 14 13  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
  9 32  1  6  0  0  0
 21 19  1  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 43  1  6  0  0  0
  5 31  1  6  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  3 28  1  6  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  6  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 25 49  1  0  0  0  0
M  END

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.0395   -3.9489   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -2.6528   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -1.7754   -2.4946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7847   -1.2192   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    0.1261   -1.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3903    0.3986    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    1.4772    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    1.7007    1.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    2.3766    0.3314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2090    3.7482    1.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0769    4.6081    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    3.6445    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    4.5111    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    3.6781   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    2.3408   -0.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3941    1.6154   -1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208    0.4172   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    0.0096   -2.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -0.3864   -1.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3940   -0.6515   -2.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    0.1485   -0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2511    1.5335    0.1308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9007    1.3032    1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.8415   -1.1078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6595   -2.0006    0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -4.4480   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -4.5504   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.3136   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -1.0630   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.9396   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    0.9001   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.6734   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    5.6289    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    4.6813   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    4.1988    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    3.2731    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    4.6318    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.9967    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    4.8627   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    5.4124    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972    4.2497   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    3.5083    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    2.5427   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.9988   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    0.2330   -3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.5327    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.7998    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -2.1631   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -2.9465    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3 20  1  0
 19 20  1  0
 13 10  1  0
 15 16  1  0
 22 21  1  0
 22 23  1  1
  9  7  1  0
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 24  2  1  0
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 22 15  1  0
  2  1  2  3
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 14 13  1  0
 10 12  1  0
 14 15  1  0
  9 32  1  6
 21 19  1  0
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  1 26  1  0
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 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 25 49  1  0
M  END


  Mrv1652306212102533D          

 49 53  0  0  0  0            999 V2000
   -1.0395   -3.9489   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -2.6528   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -1.7754   -2.4946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7847   -1.2192   -1.6950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4551    0.1261   -1.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3903    0.3986    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    1.4772    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    1.7007    1.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    2.3766    0.3314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2090    3.7482    1.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0769    4.6081    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    3.6445    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    4.5111    0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5474    3.6781   -0.1082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1849    2.3408   -0.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3941    1.6154   -1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208    0.4172   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    0.0096   -2.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -0.3864   -1.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3940   -0.6515   -2.8466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9672    0.1485   -0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2511    1.5335    0.1308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9007    1.3032    1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.8415   -1.1078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6595   -2.0006    0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6975   -4.5504   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.3136   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -1.0630   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.9396   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    0.9001   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.6734   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    5.6289    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    4.6813   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    4.1988    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    3.2731    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    4.6318    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.9967    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    4.8627   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    5.4124    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972    4.2497   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    3.5083    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    2.5427   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.9988   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    0.2330   -3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.5327    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.7998    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -2.1631   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -2.9465    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3 20  1  0  0  0  0
 19 20  1  0  0  0  0
 13 10  1  0  0  0  0
 15 16  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
  9  7  1  0  0  0  0
 21 46  1  1  0  0  0
  7  6  1  0  0  0  0
 19 24  1  0  0  0  0
  3  2  1  0  0  0  0
 24  2  1  0  0  0  0
 21  5  1  0  0  0  0
 19 17  1  6  0  0  0
 17 16  1  0  0  0  0
 10  9  1  0  0  0  0
 17 18  2  0  0  0  0
 22 15  1  0  0  0  0
  2  1  2  3  0  0  0
 22  9  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  1  0  0  0
 14 13  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
  9 32  1  6  0  0  0
 21 19  1  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 43  1  6  0  0  0
  5 31  1  6  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  3 28  1  6  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  6  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C([H])[H])[C@@]2([H])C([H])([H])[C@@]11C(=O)O[C@@]3([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]4([H])C(=O)O[C@@]([H])(C2([H])[H])[C@@]1([H])[C@]34O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-8-9-6-10-12-18(7-9,14(8)20)16(22)25-11-4-5-17(2,3)13(15(21)24-10)19(11,12)23/h9-14,20,23H,1,4-7H2,2-3H3/t9-,10+,11+,12-,13-,14-,18+,19-/m1/s1

> <INCHI_KEY>
MXAUYFNEOPLJLH-FIEVJEQFSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.395

> <EXACT_MASS>
348.157288493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.426706911180034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4S,6S,9R,13S,16S,17R)-2,17-dihydroxy-10,10-dimethyl-3-methylidene-7,14-dioxapentacyclo[7.6.2.1^{1,4}.0^{6,16}.0^{13,17}]octadecane-8,15-dione

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.6598621643333331

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.945936887859258

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.97037058030276

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2872777828861945

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
85.1424

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,6S,9R,13S,16S,17R)-2,17-dihydroxy-10,10-dimethyl-3-methylidene-7,14-dioxapentacyclo[7.6.2.1^{1,4}.0^{6,16}.0^{13,17}]octadecane-8,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.0395   -3.9489   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -2.6528   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -1.7754   -2.4946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7847   -1.2192   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    0.1261   -1.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3903    0.3986    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    1.4772    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    1.7007    1.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    2.3766    0.3314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2090    3.7482    1.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0769    4.6081    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    3.6445    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    4.5111    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    3.6781   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    2.3408   -0.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3941    1.6154   -1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208    0.4172   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    0.0096   -2.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -0.3864   -1.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3940   -0.6515   -2.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    0.1485   -0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2511    1.5335    0.1308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9007    1.3032    1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.8415   -1.1078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6595   -2.0006    0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -4.4480   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -4.5504   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.3136   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -1.0630   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.9396   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    0.9001   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.6734   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    5.6289    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    4.6813   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    4.1988    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    3.2731    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    4.6318    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.9967    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    4.8627   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    5.4124    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972    4.2497   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    3.5083    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    2.5427   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.9988   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    0.2330   -3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.5327    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.7998    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -2.1631   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -2.9465    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3 20  1  0
 19 20  1  0
 13 10  1  0
 15 16  1  0
 22 21  1  0
 22 23  1  1
  9  7  1  0
 21 46  1  1
  7  6  1  0
 19 24  1  0
  3  2  1  0
 24  2  1  0
 21  5  1  0
 19 17  1  6
 17 16  1  0
 10  9  1  0
 17 18  2  0
 22 15  1  0
  2  1  2  3
 22  9  1  0
  7  8  2  0
 10 11  1  1
 14 13  1  0
 10 12  1  0
 14 15  1  0
  9 32  1  6
 21 19  1  0
 24 25  1  0
  5  6  1  0
 14 41  1  0
 14 42  1  0
 13 39  1  0
 13 40  1  0
 15 43  1  6
  5 31  1  6
  4 29  1  0
  4 30  1  0
  3 28  1  6
 20 44  1  0
 20 45  1  0
 23 47  1  0
 24 48  1  6
  1 26  1  0
  1 27  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 25 49  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.040  -3.949  -1.364  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.279  -2.653  -1.608  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.409  -1.775  -2.495  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.785  -1.219  -1.695  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.455   0.126  -1.036  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.390   0.399   0.026  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.150   1.477   0.838  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.849   1.701   1.816  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.031   2.377   0.331  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.209   3.748   1.039  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.077   4.608   0.984  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.630   3.644   2.517  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.307   4.511   0.234  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.547   3.678  -0.108  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.185   2.341  -0.767  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.394   1.615  -1.008  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.321   0.417  -1.627  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.274   0.010  -2.285  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.041  -0.386  -1.469  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.394  -0.652  -2.847  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.967   0.149  -0.461  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.251   1.534   0.131  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.901   1.303   1.386  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.455  -1.841  -1.108  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.660  -2.001   0.283  0.00  0.00           O+0
HETATM   26  H   UNK     0      -0.170  -4.448  -1.784  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.698  -4.550  -0.746  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.070  -2.314  -3.386  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.633  -1.063  -2.374  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.145  -1.940  -0.949  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.591   0.900  -1.802  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.396   2.673  -0.666  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.881   5.629   1.333  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.465   4.681  -0.038  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.871   4.199   1.615  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.649   3.273   2.646  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.608   4.632   2.995  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.042   2.997   3.087  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.876   4.863  -0.713  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.618   5.412   0.778  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.197   4.250  -0.783  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.152   3.508   0.791  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.718   2.543  -1.741  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.133  -0.999  -3.582  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.917   0.233  -3.281  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.920  -0.533   0.400  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.724   0.800   1.237  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.362  -2.163  -1.633  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.819  -2.946   0.444  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    3   24    1                                                  
CONECT    3    4   20    2   28                                             
CONECT    4    5    3   29   30                                             
CONECT    5    4   21    6   31                                             
CONECT    6    7    5                                                       
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   22   32                                             
CONECT   10   13    9   11   12                                             
CONECT   11   10   33   34   35                                             
CONECT   12   10   36   37   38                                             
CONECT   13   10   14   39   40                                             
CONECT   14   13   15   41   42                                             
CONECT   15   16   22   14   43                                             
CONECT   16   15   17                                                       
CONECT   17   19   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20   24   17   21                                             
CONECT   20    3   19   44   45                                             
CONECT   21   22   46    5   19                                             
CONECT   22   21   23   15    9                                             
CONECT   23   22   47                                                       
CONECT   24   19    2   25   48                                             
CONECT   25   24   49                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    9                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

RDKit          3D

49 53  0  0  0  0  0  0  0  0999 V2000
   -1.0395   -3.9489   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -2.6528   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -1.7754   -2.4946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7847   -1.2192   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    0.1261   -1.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3903    0.3986    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    1.4772    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    1.7007    1.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    2.3766    0.3314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2090    3.7482    1.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0769    4.6081    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    3.6445    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    4.5111    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    3.6781   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    2.3408   -0.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3941    1.6154   -1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208    0.4172   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    0.0096   -2.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -0.3864   -1.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3940   -0.6515   -2.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    0.1485   -0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2511    1.5335    0.1308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9007    1.3032    1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.8415   -1.1078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6595   -2.0006    0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -4.4480   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -4.5504   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.3136   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -1.0630   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.9396   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    0.9001   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.6734   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    5.6289    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    4.6813   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    4.1988    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    3.2731    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    4.6318    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.9967    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    4.8627   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    5.4124    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972    4.2497   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    3.5083    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    2.5427   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.9988   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    0.2330   -3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.5327    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.7998    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -2.1631   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -2.9465    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3 20  1  0
 19 20  1  0
 13 10  1  0
 15 16  1  0
 22 21  1  0
 22 23  1  1
  9  7  1  0
 21 46  1  1
  7  6  1  0
 19 24  1  0
  3  2  1  0
 24  2  1  0
 21  5  1  0
 19 17  1  6
 17 16  1  0
 10  9  1  0
 17 18  2  0
 22 15  1  0
  2  1  2  3
 22  9  1  0
  7  8  2  0
 10 11  1  1
 14 13  1  0
 10 12  1  0
 14 15  1  0
  9 32  1  6
 21 19  1  0
 24 25  1  0
  5  6  1  0
 14 41  1  0
 14 42  1  0
 13 39  1  0
 13 40  1  0
 15 43  1  6
  5 31  1  6
  4 29  1  0
  4 30  1  0
  3 28  1  6
 20 44  1  0
 20 45  1  0
 23 47  1  0
 24 48  1  6
  1 26  1  0
  1 27  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 25 49  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₆

Average Mass

348.3950 Da

Monoisotopic Mass

348.15729 Da

IUPAC Name

(1S,2R,4S,6S,9R,13S,16S,17R)-2,17-dihydroxy-10,10-dimethyl-3-methylidene-7,14-dioxapentacyclo[7.6.2.1^{1,4}.0^{6,16}.0^{13,17}]octadecane-8,15-dione

Traditional Name

(1S,2R,4S,6S,9R,13S,16S,17R)-2,17-dihydroxy-10,10-dimethyl-3-methylidene-7,14-dioxapentacyclo[7.6.2.1^{1,4}.0^{6,16}.0^{13,17}]octadecane-8,15-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=C([H])[H])[C@@]2([H])C([H])([H])[C@@]11C(=O)O[C@@]3([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]4([H])C(=O)O[C@@]([H])(C2([H])[H])[C@@]1([H])[C@]34O[H]

InChI Identifier

InChI=1S/C19H24O6/c1-8-9-6-10-12-18(7-9,14(8)20)16(22)25-11-4-5-17(2,3)13(15(21)24-10)19(11,12)23/h9-14,20,23H,1,4-7H2,2-3H3/t9-,10+,11+,12-,13-,14-,18+,19-/m1/s1

InChI Key

MXAUYFNEOPLJLH-FIEVJEQFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 600 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pydridine-d5, 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, 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, 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, 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
Isodon rosthornii	JEOL database	Zhan, R., et al, J. Nat. Prod. 76, 1267 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	0.9	ALOGPS
logP	0.66	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.14 m³·mol⁻¹	ChemAxon
Polarizability	35.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

71745529

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhan, R., et al. (2013). Zhan, R., et al, J. Nat. Prod. 76, 1267 (2013). J. Nat. Prod..

Showing NP-Card for isorosthin A (NP0043504)

MOL for NP0043504 (isorosthin A)

3D MOL for NP0043504 (isorosthin A)

3D SDF for NP0043504 (isorosthin A)

3D-SDF for NP0043504 (isorosthin A)

PDB for NP0043504 (isorosthin A)

3D PDB for NP0043504 (isorosthin A)

SMILES for NP0043504 (isorosthin A)

INCHI for NP0043504 (isorosthin A)

Structure for NP0043504 (isorosthin A)

3D Structure for NP0043504 (isorosthin A)