NP-MRD: Showing NP-Card for 1beta,4beta,7alpha-trihydroxyeudesmane (NP0038522)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 21:11:12 UTC

Updated at

2021-06-30 00:11:21 UTC

NP-MRD ID

NP0038522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1beta,4beta,7alpha-trihydroxyeudesmane

Provided By

JEOL Database JEOL Logo

Description

1Beta,4beta,7alpha-trihydroxyeudesmane, also known as 1,4,7-eudesmanetriol or eudesmane-1,4,7-triol, belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. 1beta,4beta,7alpha-trihydroxyeudesmane is found in Chiliadenus montanus, Homalomena aromatica and Teucrium ramosissimum. 1beta,4beta,7alpha-trihydroxyeudesmane was first documented in 1997 (PMID: 18975180). Based on a literature review a small amount of articles have been published on 1beta,4beta,7alpha-trihydroxyeudesmane (PMID: 15018045) (PMID: 17511005) (PMID: 18649899) (PMID: 19766274).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123113D          

 46 47  0  0  0  0            999 V2000
    0.6608    5.0717   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    4.7161    0.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7323    5.5621    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    3.1884    0.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1374    3.0301    1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    2.3881   -0.4267 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3805    0.8805   -0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1345    0.2917    0.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0684    0.4082   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -1.2019    0.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5671   -1.9904   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.8237    1.7564 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0869   -1.0295    3.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1792    0.4697    2.7926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2742    1.1789    4.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.6151    2.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    1.0714    1.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7879    2.5937    1.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7506    4.5890   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    6.1520   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    4.7914    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    5.0430    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    5.3741    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    6.6297    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    5.3648    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    3.3827    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    2.7265   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    2.5601   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.3748   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    0.6885    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.1608   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    0.0233   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    1.4408   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -1.2745    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -2.0801   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -1.9186    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -2.8538    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -1.1451    3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -1.4803    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    1.2166    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.6600    4.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    2.1973    4.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    0.2724    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    0.9457    2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    3.0925    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    2.7990    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  7  6  1  0  0  0  0
  8 17  1  0  0  0  0
 14 16  1  6  0  0  0
  8  7  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
  4  2  1  0  0  0  0
 13 14  1  0  0  0  0
  4  5  1  1  0  0  0
 14 17  1  0  0  0  0
 17 44  1  1  0  0  0
  8 10  1  0  0  0  0
  2  1  1  0  0  0  0
  8  9  1  6  0  0  0
  2  3  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 10 34  1  1  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  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
 16 43  1  0  0  0  0
 11 35  1  0  0  0  0
  2 22  1  6  0  0  0
  5 26  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
M  END

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.6608    5.0717   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    4.7161    0.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7323    5.5621    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    3.1884    0.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1374    3.0301    1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    2.3881   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    0.8805   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    0.2917    0.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0684    0.4082   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -1.2019    0.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5671   -1.9904   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.8237    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.0295    3.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.4697    2.7926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2742    1.1789    4.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.6151    2.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    1.0714    1.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7879    2.5937    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    4.5890   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    6.1520   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    4.7914    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    5.0430    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    5.3741    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    6.6297    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    5.3648    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    3.3827    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    2.7265   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    2.5601   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.3748   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    0.6885    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.1608   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    0.0233   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    1.4408   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -1.2745    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -2.0801   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -1.9186    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -2.8538    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -1.1451    3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -1.4803    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    1.2166    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.6600    4.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    2.1973    4.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    0.2724    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    0.9457    2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    3.0925    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    2.7990    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7  6  1  0
  8 17  1  0
 14 16  1  6
  8  7  1  0
 17 18  1  0
 18  4  1  0
  4  6  1  0
 12 13  1  0
 10 11  1  0
 12 10  1  0
  4  2  1  0
 13 14  1  0
  4  5  1  1
 14 17  1  0
 17 44  1  1
  8 10  1  0
  2  1  1  0
  8  9  1  6
  2  3  1  0
  7 29  1  0
  7 30  1  0
  6 27  1  0
  6 28  1  0
 18 45  1  0
 18 46  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 10 34  1  1
  9 31  1  0
  9 32  1  0
  9 33  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 11 35  1  0
  2 22  1  6
  5 26  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
M  END


  Mrv1652306202123113D          

 46 47  0  0  0  0            999 V2000
    0.6608    5.0717   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    4.7161    0.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7323    5.5621    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    3.1884    0.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1374    3.0301    1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    2.3881   -0.4267 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3805    0.8805   -0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1345    0.2917    0.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0684    0.4082   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -1.2019    0.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5671   -1.9904   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.8237    1.7564 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0869   -1.0295    3.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1792    0.4697    2.7926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2742    1.1789    4.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.6151    2.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    1.0714    1.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7879    2.5937    1.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7506    4.5890   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    6.1520   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    4.7914    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    5.0430    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    5.3741    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    6.6297    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    5.3648    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    3.3827    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    2.7265   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    2.5601   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.3748   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    0.6885    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.1608   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    0.0233   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    1.4408   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -1.2745    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -2.0801   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -1.9186    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -2.8538    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -1.1451    3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -1.4803    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    1.2166    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.6600    4.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    2.1973    4.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    0.2724    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    0.9457    2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    3.0925    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    2.7990    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  7  6  1  0  0  0  0
  8 17  1  0  0  0  0
 14 16  1  6  0  0  0
  8  7  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
  4  2  1  0  0  0  0
 13 14  1  0  0  0  0
  4  5  1  1  0  0  0
 14 17  1  0  0  0  0
 17 44  1  1  0  0  0
  8 10  1  0  0  0  0
  2  1  1  0  0  0  0
  8  9  1  6  0  0  0
  2  3  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 10 34  1  1  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  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
 16 43  1  0  0  0  0
 11 35  1  0  0  0  0
  2 22  1  6  0  0  0
  5 26  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038522

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O3/c1-10(2)15(18)8-7-13(3)11(9-15)14(4,17)6-5-12(13)16/h10-12,16-18H,5-9H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1

> <INCHI_KEY>
HZQODNRPUJAVLV-ZSAUSMIDSA-N

> <FORMULA>
C15H28O3

> <MOLECULAR_WEIGHT>
256.386

> <EXACT_MASS>
256.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
29.446102528514018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,4aR,6S,8aR)-4,8a-dimethyl-6-(propan-2-yl)-decahydronaphthalene-1,4,6-triol

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.4892628970000004

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.674808292877636

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.183379549631418

> <JCHEM_PKA_STRONGEST_BASIC>
-2.903990409065229

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
71.6276

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,4aR,6S,8aR)-6-isopropyl-4,8a-dimethyl-hexahydro-1H-naphthalene-1,4,6-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.6608    5.0717   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    4.7161    0.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7323    5.5621    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    3.1884    0.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1374    3.0301    1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    2.3881   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    0.8805   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    0.2917    0.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0684    0.4082   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -1.2019    0.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5671   -1.9904   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.8237    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.0295    3.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.4697    2.7926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2742    1.1789    4.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.6151    2.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    1.0714    1.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7879    2.5937    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    4.5890   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    6.1520   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    4.7914    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    5.0430    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    5.3741    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    6.6297    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    5.3648    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    3.3827    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    2.7265   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    2.5601   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.3748   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    0.6885    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.1608   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    0.0233   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    1.4408   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -1.2745    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -2.0801   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -1.9186    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -2.8538    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -1.1451    3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -1.4803    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    1.2166    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.6600    4.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    2.1973    4.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    0.2724    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    0.9457    2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    3.0925    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    2.7990    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7  6  1  0
  8 17  1  0
 14 16  1  6
  8  7  1  0
 17 18  1  0
 18  4  1  0
  4  6  1  0
 12 13  1  0
 10 11  1  0
 12 10  1  0
  4  2  1  0
 13 14  1  0
  4  5  1  1
 14 17  1  0
 17 44  1  1
  8 10  1  0
  2  1  1  0
  8  9  1  6
  2  3  1  0
  7 29  1  0
  7 30  1  0
  6 27  1  0
  6 28  1  0
 18 45  1  0
 18 46  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 10 34  1  1
  9 31  1  0
  9 32  1  0
  9 33  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 11 35  1  0
  2 22  1  6
  5 26  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.661   5.072  -0.356  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.832   4.716   0.567  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.732   5.562   1.846  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.983   3.188   0.861  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.137   3.030   1.709  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.265   2.388  -0.427  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.381   0.881  -0.175  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.135   0.292   0.542  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.068   0.408  -0.432  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.405  -1.202   0.883  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.567  -1.990  -0.294  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.313  -1.824   1.756  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.087  -1.030   3.038  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.179   0.470   2.793  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.274   1.179   4.152  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.447   0.615   2.153  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.936   1.071   1.888  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.788   2.594   1.640  0.00  0.00           C+0
HETATM   19  H   UNK     0       0.751   4.589  -1.332  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.634   6.152  -0.539  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.302   4.791   0.081  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.753   5.043   0.064  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.798   5.374   2.384  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.760   6.630   1.600  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.567   5.365   2.526  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.908   3.383   1.232  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.208   2.727  -0.874  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.486   2.560  -1.175  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.546   0.375  -1.135  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.279   0.689   0.426  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.940  -0.161  -0.100  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.193   0.023  -1.425  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.398   1.441  -0.574  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.354  -1.274   1.429  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.697  -2.080  -0.718  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.626  -1.919   1.198  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.595  -2.854   2.009  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.970  -1.145   3.680  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.759  -1.480   3.572  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.697   1.217   4.657  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.981   0.660   4.811  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.663   2.197   4.050  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.130   0.272   2.756  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.869   0.946   2.460  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.737   3.092   2.613  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.157   2.799   1.128  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    4    1    3   22                                             
CONECT    3    2   23   24   25                                             
CONECT    4   18    6    2    5                                             
CONECT    5    4   26                                                       
CONECT    6    7    4   27   28                                             
CONECT    7    6    8   29   30                                             
CONECT    8   17    7   10    9                                             
CONECT    9    8   31   32   33                                             
CONECT   10   11   12    8   34                                             
CONECT   11   10   35                                                       
CONECT   12   13   10   36   37                                             
CONECT   13   12   14   38   39                                             
CONECT   14   15   16   13   17                                             
CONECT   15   14   40   41   42                                             
CONECT   16   14   43                                                       
CONECT   17    8   18   14   44                                             
CONECT   18   17    4   45   46                                             
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
    0.6608    5.0717   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    4.7161    0.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7323    5.5621    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    3.1884    0.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1374    3.0301    1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    2.3881   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    0.8805   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    0.2917    0.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0684    0.4082   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -1.2019    0.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5671   -1.9904   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.8237    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.0295    3.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.4697    2.7926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2742    1.1789    4.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.6151    2.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    1.0714    1.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7879    2.5937    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    4.5890   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    6.1520   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    4.7914    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    5.0430    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    5.3741    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    6.6297    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    5.3648    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    3.3827    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    2.7265   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    2.5601   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.3748   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    0.6885    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.1608   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    0.0233   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    1.4408   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -1.2745    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -2.0801   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -1.9186    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -2.8538    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -1.1451    3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -1.4803    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    1.2166    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.6600    4.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    2.1973    4.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    0.2724    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    0.9457    2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    3.0925    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    2.7990    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7  6  1  0
  8 17  1  0
 14 16  1  6
  8  7  1  0
 17 18  1  0
 18  4  1  0
  4  6  1  0
 12 13  1  0
 10 11  1  0
 12 10  1  0
  4  2  1  0
 13 14  1  0
  4  5  1  1
 14 17  1  0
 17 44  1  1
  8 10  1  0
  2  1  1  0
  8  9  1  6
  2  3  1  0
  7 29  1  0
  7 30  1  0
  6 27  1  0
  6 28  1  0
 18 45  1  0
 18 46  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 10 34  1  1
  9 31  1  0
  9 32  1  0
  9 33  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 11 35  1  0
  2 22  1  6
  5 26  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
M  END

View in JSmol

Synonyms

Value	Source
(-)-1beta,4beta,7alpha-Trihydroxyeudesmane	ChEBI
1,4,7-Eudesmanetriol	ChEBI
1beta,4beta,7alpha-Eudesmanetriol	ChEBI
Eudesmane-1,4,7-triol	ChEBI
Eudesmane-1beta,4beta,7alpha-triol	ChEBI
(-)-1b,4b,7a-Trihydroxyeudesmane	Generator
(-)-1Β,4β,7α-trihydroxyeudesmane	Generator
1b,4b,7a-Eudesmanetriol	Generator
1Β,4β,7α-eudesmanetriol	Generator
Eudesmane-1b,4b,7a-triol	Generator
Eudesmane-1β,4β,7α-triol	Generator
1b,4b,7a-Trihydroxyeudesmane	Generator
1Β,4β,7α-trihydroxyeudesmane	Generator

Chemical Formula

C₁₅H₂₈O₃

Average Mass

256.3860 Da

Monoisotopic Mass

256.20384 Da

IUPAC Name

(1R,4S,4aR,6S,8aR)-4,8a-dimethyl-6-(propan-2-yl)-decahydronaphthalene-1,4,6-triol

Traditional Name

(1R,4S,4aR,6S,8aR)-6-isopropyl-4,8a-dimethyl-hexahydro-1H-naphthalene-1,4,6-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@](O[H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H28O3/c1-10(2)15(18)8-7-13(3)11(9-15)14(4,17)6-5-12(13)16/h10-12,16-18H,5-9H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1

InChI Key

HZQODNRPUJAVLV-ZSAUSMIDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Chiliadenus montanus	LOTUS Database	35616633
Homalomena aromatica	LOTUS Database	35616633
Homalomena occulta	KNApSAcK Database	22123792
Teucrium ramosissimum	JEOL database	Henchiri, H., et al, Phytochemistry 70, 1435 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	1.85	ALOGPS
logP	1.49	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	14.18	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.63 m³·mol⁻¹	ChemAxon
Polarizability	29.45 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

C00033538

Chemspider ID

33823618

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

132902

Good Scents ID

Not Available

References

General References

de Menezes JE, Machado FE, Lemos TL, Silveira ER, Braz Filho R, Pessoa OD: Sesquiterpenes and a phenylpropanoid from Cordia trichotoma. Z Naturforsch C J Biosci. 2004 Jan-Feb;59(1-2):19-22. doi: 10.1515/znc-2004-1-204. [PubMed:15018045 ]
Wang YF, Wang XY, Lai GF, Lu CH, Luo SD: Three new sesquiterpenoids from the aerial parts of Homalomena occulta. Chem Biodivers. 2007 May;4(5):925-31. doi: 10.1002/cbdv.200790081. [PubMed:17511005 ]
Hu YM, Liu C, Cheng KW, Sung HH, Williams LD, Yang ZL, Ye WC: Sesquiterpenoids from Homalomena occulta affect osteoblast proliferation, differentiation and mineralization in vitro. Phytochemistry. 2008 Sep;69(12):2367-73. doi: 10.1016/j.phytochem.2008.05.023. Epub 2008 Jul 21. [PubMed:18649899 ]
Jung KY, Kim DS, Oh SR, Lee IS, Lee JJ, Lee HK, Shin DH, Kim EH, Cheong CJ: Sesquiterpene components from the flower buds ofMagnolia fargesii. Arch Pharm Res. 1997 Aug;20(4):363-7. doi: 10.1007/BF02976201. [PubMed:18975180 ]
Henchiri H, Bodo B, Deville A, Dubost L, Zourgui L, Raies A, Grellier P, Mambu L: Sesquiterpenoids from Teucrium ramosissimum. Phytochemistry. 2009 Jul-Aug;70(11-12):1435-41. doi: 10.1016/j.phytochem.2009.08.012. Epub 2009 Sep 18. [PubMed:19766274 ]
Henchiri, H., et al. (2009). Henchiri, H., et al, Phytochemistry 70, 1435 (2009). Phytochem..

Showing NP-Card for 1beta,4beta,7alpha-trihydroxyeudesmane (NP0038522)

MOL for NP0038522 (1beta,4beta,7alpha-trihydroxyeudesmane)

3D MOL for NP0038522 (1beta,4beta,7alpha-trihydroxyeudesmane)

3D SDF for NP0038522 (1beta,4beta,7alpha-trihydroxyeudesmane)

3D-SDF for NP0038522 (1beta,4beta,7alpha-trihydroxyeudesmane)

PDB for NP0038522 (1beta,4beta,7alpha-trihydroxyeudesmane)

3D PDB for NP0038522 (1beta,4beta,7alpha-trihydroxyeudesmane)

SMILES for NP0038522 (1beta,4beta,7alpha-trihydroxyeudesmane)

INCHI for NP0038522 (1beta,4beta,7alpha-trihydroxyeudesmane)

Structure for NP0038522 (1beta,4beta,7alpha-trihydroxyeudesmane)

3D Structure for NP0038522 (1beta,4beta,7alpha-trihydroxyeudesmane)