NP-MRD: Showing NP-Card for majusanic acid E (NP0042926)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-21 00:28:03 UTC

Updated at

2021-06-30 00:18:19 UTC

NP-MRD ID

NP0042926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

majusanic acid E

Provided By

JEOL Database JEOL Logo

Description

Majusanic acid F, also known as majusanate F, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. majusanic acid E is found in Illicium majus. majusanic acid E was first documented in 2013 (Wang, Y. -D., et al.). Based on a literature review very few articles have been published on Majusanic acid F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102283D          

 51 53  0  0  0  0            999 V2000
    1.5018    0.9408    6.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    1.9927    5.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0409    2.6256    5.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1011    3.7691    4.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    1.4089    3.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.3201    3.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -0.1841    2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    0.3739    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    1.4904    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    1.9835    3.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    2.1698    1.0414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2682    1.7810   -0.4289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1081    0.2603   -0.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6247   -0.3399   -1.9368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1349   -0.0572   -2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.1990   -3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.4541   -4.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    1.5336   -3.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -1.8831   -1.8833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0821   -2.3538   -1.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3755   -1.7360   -0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3387   -0.1819   -0.1504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4597    0.3608   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.1410    6.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    0.4803    6.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    1.3985    7.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    2.7887    5.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    1.9234    4.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    2.9671    6.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    3.4655    3.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.1510    3.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -1.0208    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    2.8372    3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    1.9104    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    3.2586    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    2.1295   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    2.3207   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.1744    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469    1.0048   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -0.5844   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.3890   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    1.7104   -4.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -2.3318   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -2.2929   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922   -3.4457   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -2.1337   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -2.1102    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -2.1223    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.4551   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.0189   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.0271   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  2  0  0  0  0
 20 19  1  0  0  0  0
  5  6  1  0  0  0  0
 20 21  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 19 14  1  0  0  0  0
 13 38  1  1  0  0  0
 22  8  1  0  0  0  0
 14 16  1  6  0  0  0
 13 12  1  0  0  0  0
 22 23  1  6  0  0  0
 12 11  1  0  0  0  0
  5  2  1  0  0  0  0
 11  9  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
  2  3  1  0  0  0  0
 22 21  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  2  0  0  0  0
 14 15  1  0  0  0  0
 22 13  1  0  0  0  0
 16 17  2  0  0  0  0
  9 10  1  0  0  0  0
 16 18  1  0  0  0  0
  2 27  1  1  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 10 33  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.5018    0.9408    6.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    1.9927    5.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0409    2.6256    5.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    3.7691    4.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    1.4089    3.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.3201    3.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -0.1841    2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    0.3739    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    1.4904    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    1.9835    3.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    2.1698    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    1.7810   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081    0.2603   -0.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6247   -0.3399   -1.9368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1349   -0.0572   -2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.1990   -3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.4541   -4.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    1.5336   -3.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -1.8831   -1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -2.3538   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -1.7360   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -0.1819   -0.1504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4597    0.3608   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.1410    6.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    0.4803    6.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    1.3985    7.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    2.7887    5.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    1.9234    4.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    2.9671    6.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    3.4655    3.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.1510    3.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -1.0208    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    2.8372    3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    1.9104    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    3.2586    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    2.1295   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    2.3207   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.1744    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469    1.0048   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -0.5844   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.3890   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    1.7104   -4.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -2.3318   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -2.2929   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922   -3.4457   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -2.1337   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -2.1102    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -2.1223    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.4551   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.0189   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.0271   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  2  0
 20 19  1  0
  5  6  1  0
 20 21  1  0
  6  7  2  0
  7  8  1  0
 19 14  1  0
 13 38  1  1
 22  8  1  0
 14 16  1  6
 13 12  1  0
 22 23  1  6
 12 11  1  0
  5  2  1  0
 11  9  1  0
  2  1  1  0
 14 13  1  0
  2  3  1  0
 22 21  1  0
  3  4  1  0
  8  9  2  0
 14 15  1  0
 22 13  1  0
 16 17  2  0
  9 10  1  0
 16 18  1  0
  2 27  1  1
 20 45  1  0
 20 46  1  0
 19 43  1  0
 19 44  1  0
 21 47  1  0
 21 48  1  0
 12 36  1  0
 12 37  1  0
 11 34  1  0
 11 35  1  0
 10 33  1  0
  6 31  1  0
  7 32  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
M  END


  Mrv1652306212102283D          

 51 53  0  0  0  0            999 V2000
    1.5018    0.9408    6.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    1.9927    5.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0409    2.6256    5.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1011    3.7691    4.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    1.4089    3.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.3201    3.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -0.1841    2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    0.3739    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    1.4904    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    1.9835    3.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    2.1698    1.0414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2682    1.7810   -0.4289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1081    0.2603   -0.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6247   -0.3399   -1.9368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1349   -0.0572   -2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.1990   -3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.4541   -4.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    1.5336   -3.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -1.8831   -1.8833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0821   -2.3538   -1.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3755   -1.7360   -0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3387   -0.1819   -0.1504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4597    0.3608   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.1410    6.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    0.4803    6.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    1.3985    7.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    2.7887    5.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    1.9234    4.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    2.9671    6.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    3.4655    3.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.1510    3.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -1.0208    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    2.8372    3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    1.9104    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    3.2586    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    2.1295   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    2.3207   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.1744    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469    1.0048   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -0.5844   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.3890   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    1.7104   -4.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -2.3318   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -2.2929   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922   -3.4457   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -2.1337   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -2.1102    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -2.1223    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.4551   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.0189   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.0271   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  2  0  0  0  0
 20 19  1  0  0  0  0
  5  6  1  0  0  0  0
 20 21  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 19 14  1  0  0  0  0
 13 38  1  1  0  0  0
 22  8  1  0  0  0  0
 14 16  1  6  0  0  0
 13 12  1  0  0  0  0
 22 23  1  6  0  0  0
 12 11  1  0  0  0  0
  5  2  1  0  0  0  0
 11  9  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
  2  3  1  0  0  0  0
 22 21  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  2  0  0  0  0
 14 15  1  0  0  0  0
 22 13  1  0  0  0  0
 16 17  2  0  0  0  0
  9 10  1  0  0  0  0
 16 18  1  0  0  0  0
  2 27  1  1  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 10 33  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042926

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-13(12-21)14-5-7-16-15(11-14)6-8-17-19(16,2)9-4-10-20(17,3)18(22)23/h5,7,11,13,17,21H,4,6,8-10,12H2,1-3H3,(H,22,23)/t13-,17+,19+,20-/m0/s1

> <INCHI_KEY>
GOADHRDZJUNBQS-KORVSZGISA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.43925695864474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aS,10aR)-7-[(2R)-1-hydroxypropan-2-yl]-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.3900398413333335

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.387441031590988

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.530615884220959

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6293345799751195

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.2957

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,10aR)-7-[(2R)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.5018    0.9408    6.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    1.9927    5.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0409    2.6256    5.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    3.7691    4.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    1.4089    3.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.3201    3.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -0.1841    2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    0.3739    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    1.4904    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    1.9835    3.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    2.1698    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    1.7810   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081    0.2603   -0.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6247   -0.3399   -1.9368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1349   -0.0572   -2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.1990   -3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.4541   -4.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    1.5336   -3.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -1.8831   -1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -2.3538   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -1.7360   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -0.1819   -0.1504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4597    0.3608   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.1410    6.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    0.4803    6.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    1.3985    7.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    2.7887    5.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    1.9234    4.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    2.9671    6.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    3.4655    3.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.1510    3.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -1.0208    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    2.8372    3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    1.9104    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    3.2586    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    2.1295   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    2.3207   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.1744    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469    1.0048   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -0.5844   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.3890   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    1.7104   -4.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -2.3318   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -2.2929   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922   -3.4457   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -2.1337   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -2.1102    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -2.1223    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.4551   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.0189   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.0271   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  2  0
 20 19  1  0
  5  6  1  0
 20 21  1  0
  6  7  2  0
  7  8  1  0
 19 14  1  0
 13 38  1  1
 22  8  1  0
 14 16  1  6
 13 12  1  0
 22 23  1  6
 12 11  1  0
  5  2  1  0
 11  9  1  0
  2  1  1  0
 14 13  1  0
  2  3  1  0
 22 21  1  0
  3  4  1  0
  8  9  2  0
 14 15  1  0
 22 13  1  0
 16 17  2  0
  9 10  1  0
 16 18  1  0
  2 27  1  1
 20 45  1  0
 20 46  1  0
 19 43  1  0
 19 44  1  0
 21 47  1  0
 21 48  1  0
 12 36  1  0
 12 37  1  0
 11 34  1  0
 11 35  1  0
 10 33  1  0
  6 31  1  0
  7 32  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  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       1.502   0.941   6.303  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.639   1.993   5.199  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.041   2.626   5.221  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.101   3.769   4.371  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.307   1.409   3.834  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.002   0.320   3.305  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.683  -0.184   2.041  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.653   0.374   1.260  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.032   1.490   1.779  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.293   1.984   3.058  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.158   2.170   1.041  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.268   1.781  -0.429  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.108   0.260  -0.585  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.625  -0.340  -1.937  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.135  -0.057  -2.130  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.932   0.199  -3.189  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.359  -0.454  -4.047  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.023   1.534  -3.335  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.473  -1.883  -1.883  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.082  -2.354  -1.478  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.376  -1.736  -0.160  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.339  -0.182  -0.150  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.460   0.361  -1.070  0.00  0.00           C+0
HETATM   24  H   UNK     0       2.243   0.141   6.203  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.508   0.480   6.286  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.640   1.399   7.289  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.913   2.789   5.414  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.822   1.923   4.910  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.286   2.967   6.232  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.882   3.466   3.471  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.807  -0.151   3.865  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.271  -1.021   1.673  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.261   2.837   3.449  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.096   1.910   1.549  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.042   3.259   1.107  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.239   2.130  -0.794  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.508   2.321  -1.003  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.785  -0.174   0.172  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.347   1.005  -2.289  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.521  -0.584  -3.011  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.716  -0.389  -1.263  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.557   1.710  -4.179  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.730  -2.332  -2.852  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.192  -2.293  -1.160  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.092  -3.446  -1.375  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.642  -2.134  -2.270  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.386  -2.110   0.042  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.261  -2.122   0.648  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.498   1.455  -1.076  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.446   0.019  -0.732  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.364   0.027  -2.104  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    5    1    3   27                                             
CONECT    3    2    4   28   29                                             
CONECT    4    3   30                                                       
CONECT    5   10    6    2                                                  
CONECT    6    5    7   31                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7   22    9                                                  
CONECT    9   11    8   10                                                  
CONECT   10    5    9   33                                                  
CONECT   11   12    9   34   35                                             
CONECT   12   13   11   36   37                                             
CONECT   13   38   12   14   22                                             
CONECT   14   19   16   13   15                                             
CONECT   15   14   39   40   41                                             
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   42                                                       
CONECT   19   20   14   43   44                                             
CONECT   20   19   21   45   46                                             
CONECT   21   20   22   47   48                                             
CONECT   22    8   23   21   13                                             
CONECT   23   22   49   50   51                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
    1.5018    0.9408    6.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    1.9927    5.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0409    2.6256    5.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    3.7691    4.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    1.4089    3.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.3201    3.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -0.1841    2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    0.3739    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    1.4904    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    1.9835    3.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    2.1698    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    1.7810   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081    0.2603   -0.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6247   -0.3399   -1.9368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1349   -0.0572   -2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.1990   -3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.4541   -4.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    1.5336   -3.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -1.8831   -1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -2.3538   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -1.7360   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -0.1819   -0.1504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4597    0.3608   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.1410    6.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    0.4803    6.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    1.3985    7.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    2.7887    5.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    1.9234    4.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    2.9671    6.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    3.4655    3.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.1510    3.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -1.0208    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    2.8372    3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    1.9104    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    3.2586    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    2.1295   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    2.3207   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.1744    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469    1.0048   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -0.5844   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.3890   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    1.7104   -4.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -2.3318   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -2.2929   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922   -3.4457   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -2.1337   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -2.1102    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -2.1223    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.4551   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.0189   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.0271   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  2  0
 20 19  1  0
  5  6  1  0
 20 21  1  0
  6  7  2  0
  7  8  1  0
 19 14  1  0
 13 38  1  1
 22  8  1  0
 14 16  1  6
 13 12  1  0
 22 23  1  6
 12 11  1  0
  5  2  1  0
 11  9  1  0
  2  1  1  0
 14 13  1  0
  2  3  1  0
 22 21  1  0
  3  4  1  0
  8  9  2  0
 14 15  1  0
 22 13  1  0
 16 17  2  0
  9 10  1  0
 16 18  1  0
  2 27  1  1
 20 45  1  0
 20 46  1  0
 19 43  1  0
 19 44  1  0
 21 47  1  0
 21 48  1  0
 12 36  1  0
 12 37  1  0
 11 34  1  0
 11 35  1  0
 10 33  1  0
  6 31  1  0
  7 32  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
M  END

View in JSmol

Synonyms

Value	Source
Majusanate F	Generator

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

(1S,4aS,10aR)-7-[(2R)-1-hydroxypropan-2-yl]-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

Traditional Name

(1S,4aS,10aR)-7-[(2R)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H28O3/c1-13(12-21)14-5-7-16-15(11-14)6-8-17-19(16,2)9-4-10-20(17,3)18(22)23/h5,7,11,13,17,21H,4,6,8-10,12H2,1-3H3,(H,22,23)/t13-,17+,19+,20-/m0/s1

InChI Key

GOADHRDZJUNBQS-KORVSZGISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Illicium majus	JEOL database	Wang, Y. -D., et al, J. Nat. Prod. 76, 1976 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Tetralin
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.83	ALOGPS
logP	4.39	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	91.3 m³·mol⁻¹	ChemAxon
Polarizability	36.44 Å³	ChemAxon
Number of Rings	3	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

30832528

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72705063

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, Y. -D., et al. (2013). Wang, Y. -D., et al, J. Nat. Prod. 76, 1976 (2013). J. Nat. Prod..

Showing NP-Card for majusanic acid E (NP0042926)

MOL for NP0042926 (majusanic acid E)

3D MOL for NP0042926 (majusanic acid E)

3D SDF for NP0042926 (majusanic acid E)

3D-SDF for NP0042926 (majusanic acid E)

PDB for NP0042926 (majusanic acid E)

3D PDB for NP0042926 (majusanic acid E)

SMILES for NP0042926 (majusanic acid E)

INCHI for NP0042926 (majusanic acid E)

Structure for NP0042926 (majusanic acid E)

3D Structure for NP0042926 (majusanic acid E)