NP-MRD: Showing NP-Card for 2-hydroxyteucvidin (NP0030567)

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Record Information

Version

2.0

Created at

2021-06-19 21:53:32 UTC

Updated at

2021-06-29 23:58:36 UTC

NP-MRD ID

NP0030567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxyteucvidin

Provided By

JEOL Database JEOL Logo

Description

2-hydroxyteucvidin was first documented in 2004 (Rodriguez, B., et al.). Based on a literature review very few articles have been published on (3R,4'R,5S,6'R,8'R,10'R)-5-(furan-3-yl)-6'-methyl-2,2'-dioxo-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0⁴,¹²]Dodecan]-1'(12')-en-10'-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123533D          

 50 54  0  0  0  0            999 V2000
    5.3782   -2.1291    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -1.5338    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045   -1.9537    2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.4638    0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.1968    0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8466    1.6523    0.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5426    2.2630   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.5983   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    2.5060   -0.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8538    2.0564    0.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1823    0.5516   -0.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8254    0.3330   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.3566    0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6121   -0.4579    1.6458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4218   -1.6517    2.1293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7544   -1.3218    2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -1.8184    2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552   -1.2389    3.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -0.4259    4.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -0.4884    3.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -2.4989    0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -1.8120   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -2.3223   -1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    0.1154   -0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6652   -0.5734   -0.4799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1840    3.7777   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    3.6670   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    4.5760    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -2.9820    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -2.4800    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216   -1.3869    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    0.2367    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    1.6915   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    2.2035    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    2.5647   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    2.6724   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    2.2594    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    0.3089    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.6699   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.4607   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    1.0415   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -0.7196    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.4627    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -2.2008    2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -2.5163    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0306   -1.3025    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    0.1074    4.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -0.1159   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -1.6020   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -0.6875   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  7 27  1  0  0  0  0
 27 26  1  0  0  0  0
 24  8  1  0  0  0  0
 27 28  2  0  0  0  0
 15 14  1  0  0  0  0
 22 23  2  0  0  0  0
 13 22  1  6  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16 20  2  0  0  0  0
 24 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  2  0  0  0  0
 17 16  1  0  0  0  0
  9 26  1  0  0  0  0
  9  8  1  0  0  0  0
  9 35  1  6  0  0  0
 22 21  1  0  0  0  0
 24 48  1  6  0  0  0
 21 15  1  0  0  0  0
  5  4  1  0  0  0  0
  5 25  1  0  0  0  0
  4  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
  2  3  2  0  0  0  0
 15 44  1  1  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
  5 32  1  1  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  1  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 20 47  1  0  0  0  0
 18 46  1  0  0  0  0
 17 45  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
    5.3782   -2.1291    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -1.5338    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045   -1.9537    2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.4638    0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.1968    0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8466    1.6523    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    2.2630   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.5983   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    2.5060   -0.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8538    2.0564    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    0.5516   -0.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8254    0.3330   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.3566    0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6121   -0.4579    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -1.6517    2.1293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7544   -1.3218    2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -1.8184    2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552   -1.2389    3.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -0.4259    4.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -0.4884    3.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -2.4989    0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -1.8120   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -2.3223   -1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    0.1154   -0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6652   -0.5734   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    3.7777   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    3.6670   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    4.5760    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -2.9820    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -2.4800    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216   -1.3869    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    0.2367    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    1.6915   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    2.2035    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    2.5647   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    2.6724   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    2.2594    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    0.3089    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.6699   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.4607   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    1.0415   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -0.7196    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.4627    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -2.2008    2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -2.5163    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0306   -1.3025    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    0.1074    4.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -0.1159   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -1.6020   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -0.6875   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0
  7 27  1  0
 27 26  1  0
 24  8  1  0
 27 28  2  0
 15 14  1  0
 22 23  2  0
 13 22  1  6
  5  6  1  0
 11 12  1  0
 15 16  1  0
 13 14  1  0
 16 20  2  0
 24 13  1  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 20 19  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
  9 26  1  0
  9  8  1  0
  9 35  1  6
 22 21  1  0
 24 48  1  6
 21 15  1  0
  5  4  1  0
  5 25  1  0
  4  2  1  0
  6  7  1  0
  2  1  1  0
 24 25  1  0
  2  3  2  0
 15 44  1  1
 14 42  1  0
 14 43  1  0
  5 32  1  1
  6 33  1  0
  6 34  1  0
 25 49  1  0
 25 50  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  1
 12 39  1  0
 12 40  1  0
 12 41  1  0
 20 47  1  0
 18 46  1  0
 17 45  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END


  Mrv1652306192123533D          

 50 54  0  0  0  0            999 V2000
    5.3782   -2.1291    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -1.5338    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045   -1.9537    2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.4638    0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.1968    0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8466    1.6523    0.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5426    2.2630   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.5983   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    2.5060   -0.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8538    2.0564    0.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1823    0.5516   -0.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8254    0.3330   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.3566    0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6121   -0.4579    1.6458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4218   -1.6517    2.1293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7544   -1.3218    2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -1.8184    2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552   -1.2389    3.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -0.4259    4.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -0.4884    3.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -2.4989    0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -1.8120   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -2.3223   -1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    0.1154   -0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6652   -0.5734   -0.4799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1840    3.7777   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    3.6670   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    4.5760    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -2.9820    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -2.4800    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216   -1.3869    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    0.2367    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    1.6915   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    2.2035    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    2.5647   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    2.6724   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    2.2594    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    0.3089    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.6699   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.4607   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    1.0415   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -0.7196    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.4627    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -2.2008    2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -2.5163    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0306   -1.3025    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    0.1074    4.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -0.1159   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -1.6020   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -0.6875   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  7 27  1  0  0  0  0
 27 26  1  0  0  0  0
 24  8  1  0  0  0  0
 27 28  2  0  0  0  0
 15 14  1  0  0  0  0
 22 23  2  0  0  0  0
 13 22  1  6  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16 20  2  0  0  0  0
 24 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  2  0  0  0  0
 17 16  1  0  0  0  0
  9 26  1  0  0  0  0
  9  8  1  0  0  0  0
  9 35  1  6  0  0  0
 22 21  1  0  0  0  0
 24 48  1  6  0  0  0
 21 15  1  0  0  0  0
  5  4  1  0  0  0  0
  5 25  1  0  0  0  0
  4  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
  2  3  2  0  0  0  0
 15 44  1  1  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
  5 32  1  1  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  1  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 20 47  1  0  0  0  0
 18 46  1  0  0  0  0
 17 45  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@@]1([H])OC(=O)[C@@]2(C1([H])[H])[C@@]1([H])C3=C(C(=O)O[C@]3([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O7/c1-10-5-16-18-14(19(23)27-16)6-13(26-11(2)22)7-15(18)21(10)8-17(28-20(21)24)12-3-4-25-9-12/h3-4,9-10,13,15-17H,5-8H2,1-2H3/t10-,13+,15-,16-,17+,21-/m1/s1

> <INCHI_KEY>
GMHUPLXKKUACIO-JLPXZVHSSA-N

> <FORMULA>
C21H22O7

> <MOLECULAR_WEIGHT>
386.4

> <EXACT_MASS>
386.136553048

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.525531291945796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4'R,5S,6'R,8'R,10'R)-5-(furan-3-yl)-6'-methyl-2,2'-dioxo-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0^{4,12}]dodecan]-1'(12')-en-10'-yl acetate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.0803610660000005

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.220211492124182

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888539787297253

> <JCHEM_POLAR_SURFACE_AREA>
92.04000000000002

> <JCHEM_REFRACTIVITY>
94.91969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4'R,5S,6'R,8'R,10'R)-5-(furan-3-yl)-6'-methyl-2,2'-dioxo-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0^{4,12}]dodecan]-1'(12')-en-10'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
    5.3782   -2.1291    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -1.5338    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045   -1.9537    2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.4638    0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.1968    0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8466    1.6523    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    2.2630   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.5983   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    2.5060   -0.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8538    2.0564    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    0.5516   -0.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8254    0.3330   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.3566    0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6121   -0.4579    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -1.6517    2.1293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7544   -1.3218    2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -1.8184    2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552   -1.2389    3.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -0.4259    4.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -0.4884    3.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -2.4989    0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -1.8120   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -2.3223   -1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    0.1154   -0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6652   -0.5734   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    3.7777   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    3.6670   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    4.5760    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -2.9820    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -2.4800    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216   -1.3869    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    0.2367    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    1.6915   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    2.2035    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    2.5647   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    2.6724   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    2.2594    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    0.3089    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.6699   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.4607   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    1.0415   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -0.7196    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.4627    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -2.2008    2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -2.5163    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0306   -1.3025    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    0.1074    4.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -0.1159   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -1.6020   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -0.6875   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0
  7 27  1  0
 27 26  1  0
 24  8  1  0
 27 28  2  0
 15 14  1  0
 22 23  2  0
 13 22  1  6
  5  6  1  0
 11 12  1  0
 15 16  1  0
 13 14  1  0
 16 20  2  0
 24 13  1  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 20 19  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
  9 26  1  0
  9  8  1  0
  9 35  1  6
 22 21  1  0
 24 48  1  6
 21 15  1  0
  5  4  1  0
  5 25  1  0
  4  2  1  0
  6  7  1  0
  2  1  1  0
 24 25  1  0
  2  3  2  0
 15 44  1  1
 14 42  1  0
 14 43  1  0
  5 32  1  1
  6 33  1  0
  6 34  1  0
 25 49  1  0
 25 50  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  1
 12 39  1  0
 12 40  1  0
 12 41  1  0
 20 47  1  0
 18 46  1  0
 17 45  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.378  -2.129   1.236  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.006  -1.534   1.313  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.104  -1.954   2.025  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.913  -0.464   0.474  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.632   0.197   0.456  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.847   1.652   0.005  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.543   2.263  -0.320  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.440   1.598  -0.644  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.703   2.506  -0.821  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.854   2.056   0.072  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.182   0.552  -0.118  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.825   0.333  -1.498  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.914  -0.357   0.144  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.612  -0.458   1.646  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.422  -1.652   2.129  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.754  -1.322   2.720  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.034  -1.818   2.330  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.955  -1.239   3.169  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.335  -0.426   4.059  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.007  -0.488   3.794  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.533  -2.499   0.981  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.233  -1.812  -0.155  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.231  -2.322  -1.264  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.296   0.115  -0.735  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.665  -0.573  -0.480  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.184   3.778  -0.429  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.158   3.667  -0.191  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.905   4.576   0.118  0.00  0.00           O+0
HETATM   29  H   UNK     0       5.441  -2.982   1.918  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.574  -2.480   0.220  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.122  -1.387   1.538  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.237   0.237   1.477  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.509   1.692  -0.869  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.357   2.204   0.803  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.013   2.565  -1.870  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.738   2.672  -0.137  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.615   2.259   1.124  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.963   0.309   0.609  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.257  -0.670  -1.576  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.114   0.461  -2.318  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.646   1.042  -1.656  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.434  -0.720   1.813  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.795   0.463   2.207  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.849  -2.201   2.887  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.253  -2.516   1.532  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.031  -1.303   3.261  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.379   0.107   4.443  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.046  -0.116  -1.780  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.526  -1.602  -0.128  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.174  -0.688  -1.449  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   25   32                                             
CONECT    6    5    7   33   34                                             
CONECT    7    8   27    6                                                  
CONECT    8    7   24    9                                                  
CONECT    9   10   26    8   35                                             
CONECT   10    9   11   36   37                                             
CONECT   11   12   10   13   38                                             
CONECT   12   11   39   40   41                                             
CONECT   13   22   14   24   11                                             
CONECT   14   15   13   42   43                                             
CONECT   15   14   16   21   44                                             
CONECT   16   15   20   17                                                  
CONECT   17   18   16   45                                                  
CONECT   18   19   17   46                                                  
CONECT   19   20   18                                                       
CONECT   20   16   19   47                                                  
CONECT   21   22   15                                                       
CONECT   22   23   13   21                                                  
CONECT   23   22                                                            
CONECT   24    8   13   48   25                                             
CONECT   25    5   24   49   50                                             
CONECT   26   27    9                                                       
CONECT   27    7   26   28                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   20                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   25                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

RDKit          3D

50 54  0  0  0  0  0  0  0  0999 V2000
    5.3782   -2.1291    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -1.5338    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045   -1.9537    2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.4638    0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.1968    0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8466    1.6523    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    2.2630   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.5983   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    2.5060   -0.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8538    2.0564    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    0.5516   -0.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8254    0.3330   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.3566    0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6121   -0.4579    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -1.6517    2.1293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7544   -1.3218    2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -1.8184    2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552   -1.2389    3.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -0.4259    4.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -0.4884    3.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -2.4989    0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -1.8120   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -2.3223   -1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    0.1154   -0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6652   -0.5734   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    3.7777   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    3.6670   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    4.5760    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -2.9820    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -2.4800    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216   -1.3869    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    0.2367    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    1.6915   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    2.2035    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    2.5647   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    2.6724   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    2.2594    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    0.3089    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.6699   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.4607   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    1.0415   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -0.7196    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.4627    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -2.2008    2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -2.5163    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0306   -1.3025    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    0.1074    4.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -0.1159   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -1.6020   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -0.6875   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0
  7 27  1  0
 27 26  1  0
 24  8  1  0
 27 28  2  0
 15 14  1  0
 22 23  2  0
 13 22  1  6
  5  6  1  0
 11 12  1  0
 15 16  1  0
 13 14  1  0
 16 20  2  0
 24 13  1  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 20 19  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
  9 26  1  0
  9  8  1  0
  9 35  1  6
 22 21  1  0
 24 48  1  6
 21 15  1  0
  5  4  1  0
  5 25  1  0
  4  2  1  0
  6  7  1  0
  2  1  1  0
 24 25  1  0
  2  3  2  0
 15 44  1  1
 14 42  1  0
 14 43  1  0
  5 32  1  1
  6 33  1  0
  6 34  1  0
 25 49  1  0
 25 50  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  1
 12 39  1  0
 12 40  1  0
 12 41  1  0
 20 47  1  0
 18 46  1  0
 17 45  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(3R,4'r,5S,6'r,8'r,10'r)-5-(Furan-3-yl)-6'-methyl-2,2'-dioxo-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0,]dodecan]-1'(12')-en-10'-yl acetic acid	Generator

Chemical Formula

C₂₁H₂₂O₇

Average Mass

386.4000 Da

Monoisotopic Mass

386.13655 Da

IUPAC Name

(3R,4'R,5S,6'R,8'R,10'R)-5-(furan-3-yl)-6'-methyl-2,2'-dioxo-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0^{4,12}]dodecan]-1'(12')-en-10'-yl acetate

Traditional Name

(3R,4'R,5S,6'R,8'R,10'R)-5-(furan-3-yl)-6'-methyl-2,2'-dioxo-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0^{4,12}]dodecan]-1'(12')-en-10'-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@@]1([H])OC(=O)[C@@]2(C1([H])[H])[C@@]1([H])C3=C(C(=O)O[C@]3([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C21H22O7/c1-10-5-16-18-14(19(23)27-16)6-13(26-11(2)22)7-15(18)21(10)8-17(28-20(21)24)12-3-4-25-9-12/h3-4,9-10,13,15-17H,5-8H2,1-2H3/t10-,13+,15-,16-,17+,21-/m1/s1

InChI Key

GMHUPLXKKUACIO-JLPXZVHSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

synthesis

Chemical Taxonomy

Classification

Not classified

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	2.18	ALOGPS
logP	2.08	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.22	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.04 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.92 m³·mol⁻¹	ChemAxon
Polarizability	38.53 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

10200434

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21585544

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rodriguez, B., et al. (2004). Rodriguez, B., et al, Magn. Reson. Chem. 42, 605 (2004). Mag. Reson. Chem..

Showing NP-Card for 2-hydroxyteucvidin (NP0030567)

MOL for NP0030567 (2-hydroxyteucvidin)

3D MOL for NP0030567 (2-hydroxyteucvidin)

3D SDF for NP0030567 (2-hydroxyteucvidin)

3D-SDF for NP0030567 (2-hydroxyteucvidin)

PDB for NP0030567 (2-hydroxyteucvidin)

3D PDB for NP0030567 (2-hydroxyteucvidin)

SMILES for NP0030567 (2-hydroxyteucvidin)

INCHI for NP0030567 (2-hydroxyteucvidin)

Structure for NP0030567 (2-hydroxyteucvidin)

3D Structure for NP0030567 (2-hydroxyteucvidin)