NP-MRD: Showing NP-Card for callicarpic acid B (NP0034207)

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Record Information

Version

2.0

Created at

2021-06-20 18:00:09 UTC

Updated at

2021-06-30 00:04:27 UTC

NP-MRD ID

NP0034207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

callicarpic acid B

Provided By

JEOL Database JEOL Logo

Description

Callicarpic acid B, also known as callicarpate b, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. callicarpic acid B is found in Callicarpa pilosissima. callicarpic acid B was first documented in 2009 (PMID: 19193025). Based on a literature review very few articles have been published on callicarpic acid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120003D          

 50 51  0  0  0  0            999 V2000
   -1.1616   -1.9306    5.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -0.8260    4.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.1924    5.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.5581    3.1760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502   -1.7838    2.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3459   -1.4467    0.8224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1615   -0.5885    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005    0.0581    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    0.9042    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    1.7157    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    0.7982   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    0.1378   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.0385   -2.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5932    1.1368   -3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -1.3361   -3.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -0.5181   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -1.0082   -1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.0352    2.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4150   -1.0267    3.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.3069    3.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1737    2.5197    3.1103 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5282    3.8070    3.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    4.6683    4.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    3.9415    2.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -2.0930    6.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -2.7094    4.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    1.1674    5.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    0.3036    4.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -0.0994    6.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.2326    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -2.1442    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -2.6210    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -0.9196    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -2.3903    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    1.3274   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.1470   -3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.1328   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    1.0686   -4.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.0521   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -1.4331   -4.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -2.1455   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.4926   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -1.1109    4.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.6917    3.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.0300    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.5129    3.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    1.1868    4.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    2.5614    3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    2.4999    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    3.1568    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 18  1  0  0  0  0
 12 13  1  0  0  0  0
  9  8  1  0  0  0  0
 13 14  1  0  0  0  0
 16 12  1  0  0  0  0
 13 15  1  0  0  0  0
  7  8  2  0  0  0  0
  4  2  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
 21 22  1  0  0  0  0
 12 11  2  0  0  0  0
 22 24  1  0  0  0  0
 11  9  1  0  0  0  0
 22 23  2  0  0  0  0
  7 16  1  0  0  0  0
  2  1  2  3  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
  8 18  1  0  0  0  0
  4 30  1  6  0  0  0
  4  5  1  0  0  0  0
 16 17  2  0  0  0  0
  5  6  1  0  0  0  0
  9 10  2  0  0  0  0
 11 35  1  0  0  0  0
 13 36  1  6  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
 24 50  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -1.1616   -1.9306    5.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -0.8260    4.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.1924    5.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.5581    3.1760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502   -1.7838    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -1.4467    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -0.5885    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005    0.0581    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    0.9042    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    1.7157    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    0.7982   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    0.1378   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.0385   -2.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5932    1.1368   -3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -1.3361   -3.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -0.5181   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -1.0082   -1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.0352    2.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4150   -1.0267    3.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.3069    3.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737    2.5197    3.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    3.8070    3.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    4.6683    4.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    3.9415    2.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -2.0930    6.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -2.7094    4.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    1.1674    5.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    0.3036    4.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -0.0994    6.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.2326    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -2.1442    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -2.6210    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -0.9196    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -2.3903    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    1.3274   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.1470   -3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.1328   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    1.0686   -4.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.0521   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -1.4331   -4.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -2.1455   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.4926   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -1.1109    4.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.6917    3.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.0300    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.5129    3.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    1.1868    4.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    2.5614    3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    2.4999    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    3.1568    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 18  1  0
 12 13  1  0
  9  8  1  0
 13 14  1  0
 16 12  1  0
 13 15  1  0
  7  8  2  0
  4  2  1  0
 18 20  1  1
 20 21  1  0
  3  2  1  0
 21 22  1  0
 12 11  2  0
 22 24  1  0
 11  9  1  0
 22 23  2  0
  7 16  1  0
  2  1  2  3
  7  6  1  0
 18 19  1  0
  8 18  1  0
  4 30  1  6
  4  5  1  0
 16 17  2  0
  5  6  1  0
  9 10  2  0
 11 35  1  0
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  5 31  1  0
  5 32  1  0
  6 33  1  0
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  3 27  1  0
  3 28  1  0
  3 29  1  0
 24 50  1  0
  1 25  1  0
  1 26  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END


  Mrv1652306202120003D          

 50 51  0  0  0  0            999 V2000
   -1.1616   -1.9306    5.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -0.8260    4.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.1924    5.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.5581    3.1760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502   -1.7838    2.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3459   -1.4467    0.8224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1615   -0.5885    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005    0.0581    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    0.9042    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    1.7157    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    0.7982   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    0.1378   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.0385   -2.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5932    1.1368   -3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -1.3361   -3.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -0.5181   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -1.0082   -1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.0352    2.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4150   -1.0267    3.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.3069    3.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1737    2.5197    3.1103 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5282    3.8070    3.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    4.6683    4.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    3.9415    2.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6064    1.0521   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -1.4331   -4.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -2.1455   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.4926   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -1.1109    4.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.6917    3.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.0300    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.5129    3.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    1.1868    4.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    2.5614    3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    2.4999    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    3.1568    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 18  1  0  0  0  0
 12 13  1  0  0  0  0
  9  8  1  0  0  0  0
 13 14  1  0  0  0  0
 16 12  1  0  0  0  0
 13 15  1  0  0  0  0
  7  8  2  0  0  0  0
  4  2  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
 21 22  1  0  0  0  0
 12 11  2  0  0  0  0
 22 24  1  0  0  0  0
 11  9  1  0  0  0  0
 22 23  2  0  0  0  0
  7 16  1  0  0  0  0
  2  1  2  3  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
  8 18  1  0  0  0  0
  4 30  1  6  0  0  0
  4  5  1  0  0  0  0
 16 17  2  0  0  0  0
  5  6  1  0  0  0  0
  9 10  2  0  0  0  0
 11 35  1  0  0  0  0
 13 36  1  6  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
 24 50  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C2=C(C(=O)C(=C([H])C2=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-11(2)14-10-16(21)18-13(19(14)24)6-7-15(12(3)4)20(18,5)9-8-17(22)23/h10-11,15H,3,6-9H2,1-2,4-5H3,(H,22,23)/t15-,20-/m0/s1

> <INCHI_KEY>
GPJZKLLQWSDGSG-YWZLYKJASA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.89990778974497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S,2S)-1-methyl-5,8-dioxo-2-(prop-1-en-2-yl)-6-(propan-2-yl)-1,2,3,4,5,8-hexahydronaphthalen-1-yl]propanoic acid

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
4.194687296

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3539217112590665

> <JCHEM_PKA_STRONGEST_BASIC>
-8.222932519480311

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
94.01629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,2S)-6-isopropyl-1-methyl-5,8-dioxo-2-(prop-1-en-2-yl)-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -1.1616   -1.9306    5.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -0.8260    4.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.1924    5.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.5581    3.1760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502   -1.7838    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -1.4467    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -0.5885    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005    0.0581    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    0.9042    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    1.7157    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    0.7982   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    0.1378   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.0385   -2.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5932    1.1368   -3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -1.3361   -3.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -0.5181   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -1.0082   -1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.0352    2.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4150   -1.0267    3.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.3069    3.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737    2.5197    3.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    3.8070    3.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    4.6683    4.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    3.9415    2.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -2.0930    6.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -2.7094    4.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    1.1674    5.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    0.3036    4.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -0.0994    6.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.2326    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -2.1442    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -2.6210    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -0.9196    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -2.3903    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    1.3274   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.1470   -3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.1328   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    1.0686   -4.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.0521   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -1.4331   -4.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -2.1455   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.4926   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -1.1109    4.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.6917    3.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.0300    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.5129    3.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    1.1868    4.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    2.5614    3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    2.4999    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    3.1568    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 18  1  0
 12 13  1  0
  9  8  1  0
 13 14  1  0
 16 12  1  0
 13 15  1  0
  7  8  2  0
  4  2  1  0
 18 20  1  1
 20 21  1  0
  3  2  1  0
 21 22  1  0
 12 11  2  0
 22 24  1  0
 11  9  1  0
 22 23  2  0
  7 16  1  0
  2  1  2  3
  7  6  1  0
 18 19  1  0
  8 18  1  0
  4 30  1  6
  4  5  1  0
 16 17  2  0
  5  6  1  0
  9 10  2  0
 11 35  1  0
 13 36  1  6
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
 24 50  1  0
  1 25  1  0
  1 26  1  0
 19 43  1  0
 19 44  1  0
 19 45  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      -1.162  -1.931   5.318  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.513  -0.826   4.636  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.422   0.192   5.280  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.125  -0.558   3.176  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.450  -1.784   2.303  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.346  -1.447   0.822  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.162  -0.589   0.466  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.601   0.058   1.372  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.720   0.904   0.857  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.320   1.716   1.557  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.092   0.798  -0.563  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.357   0.138  -1.465  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.666   0.039  -2.950  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.593   1.137  -3.487  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.257  -1.336  -3.280  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.103  -0.518  -1.004  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.684  -1.008  -1.806  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.350  -0.035   2.902  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.415  -1.027   3.442  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.567   1.307   3.677  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.174   2.520   3.110  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.528   3.807   3.466  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.038   4.668   4.181  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.745   3.942   2.893  0.00  0.00           O+0
HETATM   25  H   UNK     0      -1.488  -2.093   6.342  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.542  -2.709   4.886  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.934   1.167   5.349  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.340   0.304   4.694  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.714  -0.099   6.295  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.806   0.233   2.824  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.467  -2.144   2.508  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.779  -2.621   2.528  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.258  -0.920   0.513  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.317  -2.390   0.264  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.000   1.327  -0.831  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.724   0.147  -3.505  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.205   2.133  -3.248  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.673   1.069  -4.578  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.606   1.052  -3.080  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.434  -1.433  -4.357  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.581  -2.146  -2.984  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.213  -1.493  -2.767  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.376  -1.111   4.533  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.430  -0.692   3.196  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.303  -2.030   3.019  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.641   1.513   3.759  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.277   1.187   4.728  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.191   2.561   3.514  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.280   2.500   2.022  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.036   3.157   2.365  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   27   28   29                                             
CONECT    4   18    2   30    5                                             
CONECT    5    4    6   31   32                                             
CONECT    6    7    5   33   34                                             
CONECT    7    8   16    6                                                  
CONECT    8    9    7   18                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11   12    9   35                                                  
CONECT   12   13   16   11                                                  
CONECT   13   12   14   15   36                                             
CONECT   14   13   37   38   39                                             
CONECT   15   13   40   41   42                                             
CONECT   16   12    7   17                                                  
CONECT   17   16                                                            
CONECT   18    4   20   19    8                                             
CONECT   19   18   43   44   45                                             
CONECT   20   18   21   46   47                                             
CONECT   21   20   22   48   49                                             
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   50                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35   11                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   24                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

RDKit          3D

50 51  0  0  0  0  0  0  0  0999 V2000
   -1.1616   -1.9306    5.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -0.8260    4.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.1924    5.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.5581    3.1760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502   -1.7838    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -1.4467    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -0.5885    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005    0.0581    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    0.9042    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    1.7157    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    0.7982   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    0.1378   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.0385   -2.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5932    1.1368   -3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -1.3361   -3.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -0.5181   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -1.0082   -1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.0352    2.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4150   -1.0267    3.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.3069    3.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737    2.5197    3.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    3.8070    3.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    4.6683    4.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    3.9415    2.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -2.0930    6.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -2.7094    4.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    1.1674    5.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    0.3036    4.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -0.0994    6.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.2326    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -2.1442    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -2.6210    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -0.9196    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -2.3903    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    1.3274   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.1470   -3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.1328   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    1.0686   -4.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.0521   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -1.4331   -4.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -2.1455   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.4926   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -1.1109    4.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.6917    3.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.0300    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.5129    3.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    1.1868    4.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    2.5614    3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    2.4999    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    3.1568    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 18  1  0
 12 13  1  0
  9  8  1  0
 13 14  1  0
 16 12  1  0
 13 15  1  0
  7  8  2  0
  4  2  1  0
 18 20  1  1
 20 21  1  0
  3  2  1  0
 21 22  1  0
 12 11  2  0
 22 24  1  0
 11  9  1  0
 22 23  2  0
  7 16  1  0
  2  1  2  3
  7  6  1  0
 18 19  1  0
  8 18  1  0
  4 30  1  6
  4  5  1  0
 16 17  2  0
  5  6  1  0
  9 10  2  0
 11 35  1  0
 13 36  1  6
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
 24 50  1  0
  1 25  1  0
  1 26  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Callicarpate b	Generator

Chemical Formula

C₂₀H₂₆O₄

Average Mass

330.4240 Da

Monoisotopic Mass

330.18311 Da

IUPAC Name

3-[(1S,2S)-1-methyl-5,8-dioxo-2-(prop-1-en-2-yl)-6-(propan-2-yl)-1,2,3,4,5,8-hexahydronaphthalen-1-yl]propanoic acid

Traditional Name

3-[(1S,2S)-6-isopropyl-1-methyl-5,8-dioxo-2-(prop-1-en-2-yl)-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C2=C(C(=O)C(=C([H])C2=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H26O4/c1-11(2)14-10-16(21)18-13(19(14)24)6-7-15(12(3)4)20(18,5)9-8-17(22)23/h10-11,15H,3,6-9H2,1-2,4-5H3,(H,22,23)/t15-,20-/m0/s1

InChI Key

GPJZKLLQWSDGSG-YWZLYKJASA-N

Experimental Spectra

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

Predicted Spectra

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

Species Name	Source	Reference
Callicarpa pilosissima	JEOL database	Chen, J. -J.,et al, J. Nat. Prod. 72, 223 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.99	ALOGPS
logP	4.19	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-8.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.02 m³·mol⁻¹	ChemAxon
Polarizability	36.9 Å³	ChemAxon
Number of Rings	2	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

24626007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25227580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen JJ, Wu HM, Peng CF, Chen IS, Chu SD: seco-Abietane diterpenoids, a phenylethanoid derivative, and antitubercular constituents from Callicarpa pilosissima. J Nat Prod. 2009 Feb 27;72(2):223-8. doi: 10.1021/np800721f. [PubMed:19193025 ]
Chen, J. -J.,et al. (2009). Chen, J. -J.,et al, J. Nat. Prod. 72, 223 (2009). J. Nat. Prod..

Showing NP-Card for callicarpic acid B (NP0034207)

MOL for NP0034207 (callicarpic acid B)

3D MOL for NP0034207 (callicarpic acid B)

3D SDF for NP0034207 (callicarpic acid B)

3D-SDF for NP0034207 (callicarpic acid B)

PDB for NP0034207 (callicarpic acid B)

3D PDB for NP0034207 (callicarpic acid B)

SMILES for NP0034207 (callicarpic acid B)

INCHI for NP0034207 (callicarpic acid B)

Structure for NP0034207 (callicarpic acid B)

3D Structure for NP0034207 (callicarpic acid B)