NP-MRD: Showing NP-Card for Sesquiterpenoid 2 (NP0009305)

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Record Information

Version

2.0

Created at

2020-12-09 06:43:24 UTC

Updated at

2021-07-15 17:02:53 UTC

NP-MRD ID

NP0009305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sesquiterpenoid 2

Provided By

NPAtlas

Description

(1R,2S,3S,4R,7R,8R,9S,13R,14S)-3-(hydroxymethyl)-3,7,11,11,14-pentamethyl-10,12-dioxatetracyclo[6.6.0.0²,⁴.0⁹,¹³]Tetradecan-7-ol belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. Sesquiterpenoid 2 is found in Agrocybe. Based on a literature review very few articles have been published on (1R,2S,3S,4R,7R,8R,9S,13R,14S)-3-(hydroxymethyl)-3,7,11,11,14-pentamethyl-10,12-dioxatetracyclo[6.6.0.0²,⁴.0⁹,¹³]Tetradecan-7-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106343D          

 52 55  0  0  0  0            999 V2000
    0.3456   -2.6757    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -1.3923    1.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5880   -1.4683    0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7254   -1.0736    0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -0.2496   -0.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5889   -1.0953   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.8750    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.1779   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -0.2930   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6634    0.6612    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4120   -0.1910    0.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4172   -0.7198   -0.3581 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3398    0.1904   -1.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1055    1.6474   -0.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8292    1.9956   -1.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2979    1.9499   -0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0039    2.9305    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.4868   -1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -0.7493   -0.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3998   -0.1753    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -1.9309   -0.5406 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6608   -1.9772   -1.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -2.5013    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -3.1796   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -3.4081    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -1.2435    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -2.4224   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -0.4603   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -1.7734    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -1.7490   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    1.8030    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    0.5947    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    1.1041    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.5761   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    0.8579    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    0.2750    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -1.6030   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.0038   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    2.2069   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    1.8914    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    3.0194   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    1.3151   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    2.3464    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    3.6489    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    3.5027    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    3.4260   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -0.9747    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.6198    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094    0.2653    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -2.8782   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -1.7517   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -1.2751   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11  2  1  0  0  0  0
 19 12  1  0  0  0  0
  9  3  1  0  0  0  0
 16 10  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  1  0  0  0
  3 27  1  6  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  9 34  1  6  0  0  0
 10 35  1  1  0  0  0
 11 36  1  1  0  0  0
 12 37  1  6  0  0  0
 13 38  1  6  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.3456   -2.6757    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -1.3923    1.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5880   -1.4683    0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7254   -1.0736    0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -0.2496   -0.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5889   -1.0953   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.8750    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.1779   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -0.2930   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6634    0.6612    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4120   -0.1910    0.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4172   -0.7198   -0.3581 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3398    0.1904   -1.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1055    1.6474   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    1.9956   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979    1.9499   -0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0039    2.9305    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.4868   -1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -0.7493   -0.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3998   -0.1753    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -1.9309   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -1.9772   -1.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -2.5013    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -3.1796   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -3.4081    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -1.2435    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -2.4224   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -0.4603   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -1.7734    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -1.7490   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    1.8030    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    0.5947    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    1.1041    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.5761   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    0.8579    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    0.2750    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -1.6030   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.0038   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    2.2069   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    1.8914    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    3.0194   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    1.3151   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    2.3464    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    3.6489    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    3.5027    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    3.4260   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -0.9747    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.6198    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094    0.2653    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -2.8782   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -1.7517   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -1.2751   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  6
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 11  2  1  0
 19 12  1  0
  9  3  1  0
 16 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  3 27  1  6
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  6
 10 35  1  1
 11 36  1  1
 12 37  1  6
 13 38  1  6
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
M  END


  Mrv1652306242106343D          

 52 55  0  0  0  0            999 V2000
    0.3456   -2.6757    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -1.3923    1.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5880   -1.4683    0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7254   -1.0736    0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -0.2496   -0.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5889   -1.0953   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.8750    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.1779   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -0.2930   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6634    0.6612    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4120   -0.1910    0.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4172   -0.7198   -0.3581 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3398    0.1904   -1.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1055    1.6474   -0.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8292    1.9956   -1.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2979    1.9499   -0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0039    2.9305    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.4868   -1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -0.7493   -0.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3998   -0.1753    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -1.9309   -0.5406 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6608   -1.9772   -1.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -2.5013    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -3.1796   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -3.4081    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -1.2435    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -2.4224   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -0.4603   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -1.7734    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -1.7490   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    1.8030    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    0.5947    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    1.1041    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.5761   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    0.8579    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    0.2750    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -1.6030   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.0038   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    2.2069   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    1.8914    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    3.0194   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    1.3151   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    2.3464    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    3.6489    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    3.5027    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    3.4260   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -0.9747    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.6198    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094    0.2653    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -2.8782   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -1.7517   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -1.2751   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11  2  1  0  0  0  0
 19 12  1  0  0  0  0
  9  3  1  0  0  0  0
 16 10  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  1  0  0  0
  3 27  1  6  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  9 34  1  6  0  0  0
 10 35  1  1  0  0  0
 11 36  1  1  0  0  0
 12 37  1  6  0  0  0
 13 38  1  6  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]3([H])[C@]4([H])OC(O[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c1-9-11-12-10(17(12,4)8-19)6-7-18(5,20)13(11)15-14(9)21-16(2,3)22-15/h9-15,19-20H,6-8H2,1-5H3/t9-,10+,11-,12+,13+,14+,15-,17-,18+/m0/s1

> <INCHI_KEY>
CQVCJRAFQMGRDD-QWRXTNMYSA-N

> <FORMULA>
C18H30O4

> <MOLECULAR_WEIGHT>
310.434

> <EXACT_MASS>
310.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.599940442443575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,4R,7R,8R,9S,13R,14S)-3-(hydroxymethyl)-3,7,11,11,14-pentamethyl-10,12-dioxatetracyclo[6.6.0.0^{2,4}.0^{9,13}]tetradecan-7-ol

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.258044201

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.04750506458799

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.69368562197457

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4647493943460796

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
83.43689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,7R,8R,9S,13R,14S)-3-(hydroxymethyl)-3,7,11,11,14-pentamethyl-10,12-dioxatetracyclo[6.6.0.0^{2,4}.0^{9,13}]tetradecan-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.3456   -2.6757    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -1.3923    1.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5880   -1.4683    0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7254   -1.0736    0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -0.2496   -0.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5889   -1.0953   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.8750    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.1779   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -0.2930   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6634    0.6612    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4120   -0.1910    0.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4172   -0.7198   -0.3581 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3398    0.1904   -1.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1055    1.6474   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    1.9956   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979    1.9499   -0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0039    2.9305    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.4868   -1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -0.7493   -0.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3998   -0.1753    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -1.9309   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -1.9772   -1.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -2.5013    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -3.1796   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -3.4081    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -1.2435    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -2.4224   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -0.4603   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -1.7734    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -1.7490   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    1.8030    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    0.5947    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    1.1041    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.5761   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    0.8579    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    0.2750    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -1.6030   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.0038   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    2.2069   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    1.8914    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    3.0194   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    1.3151   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    2.3464    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    3.6489    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    3.5027    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    3.4260   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -0.9747    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.6198    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094    0.2653    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -2.8782   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -1.7517   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -1.2751   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  6
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 11  2  1  0
 19 12  1  0
  9  3  1  0
 16 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  3 27  1  6
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  6
 10 35  1  1
 11 36  1  1
 12 37  1  6
 13 38  1  6
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.346  -2.676   0.942  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.430  -1.392   1.053  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.588  -1.468   0.072  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.725  -1.074   0.761  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.460  -0.250  -0.049  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.589  -1.095  -0.649  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.132   0.875   0.703  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.669   0.178  -1.086  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.397  -0.293  -0.896  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.663   0.661   0.014  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.412  -0.191   0.575  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.417  -0.720  -0.358  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.340   0.190  -1.004  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.106   1.647  -0.734  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.829   1.996  -1.514  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.298   1.950  -0.559  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.004   2.930   0.585  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.431   2.487  -1.208  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.875  -0.749  -0.027  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.400  -0.175   1.250  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.710  -1.931  -0.541  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.661  -1.977  -1.949  0.00  0.00           O+0
HETATM   23  H   UNK     0       1.401  -2.501   1.177  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.183  -3.180  -0.040  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.027  -3.408   1.705  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.769  -1.244   2.090  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.669  -2.422  -0.437  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.403  -0.460  -1.029  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.912  -1.773   0.176  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.131  -1.749  -1.418  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.210   1.803   0.119  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.190   0.595   0.980  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.639   1.104   1.670  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.850  -0.576  -1.789  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.389   0.858   0.863  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.798   0.275   1.498  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.081  -1.603  -0.978  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.636  -0.004  -2.077  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.948   2.207  -1.204  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.970   1.891   0.322  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.902   3.019  -1.936  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.681   1.315  -2.370  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.283   2.346   1.489  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.772   3.649   0.304  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.910   3.503   0.863  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.569   3.426  -1.004  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.610  -0.975   2.020  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.800   0.620   1.685  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.409   0.265   1.027  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.410  -2.878  -0.080  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.774  -1.752  -0.291  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.299  -1.275  -2.278  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3   11   26                                             
CONECT    3    2    4    9   27                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5   28   29   30                                             
CONECT    7    5   31   32   33                                             
CONECT    8    5    9                                                       
CONECT    9    8   10    3   34                                             
CONECT   10    9   11   16   35                                             
CONECT   11   10   12    2   36                                             
CONECT   12   11   13   19   37                                             
CONECT   13   12   14   19   38                                             
CONECT   14   13   15   39   40                                             
CONECT   15   14   16   41   42                                             
CONECT   16   15   17   18   10                                             
CONECT   17   16   43   44   45                                             
CONECT   18   16   46                                                       
CONECT   19   13   20   21   12                                             
CONECT   20   19   47   48   49                                             
CONECT   21   19   22   50   51                                             
CONECT   22   21   52                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

RDKit          3D

52 55  0  0  0  0  0  0  0  0999 V2000
    0.3456   -2.6757    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -1.3923    1.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5880   -1.4683    0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7254   -1.0736    0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -0.2496   -0.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5889   -1.0953   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.8750    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.1779   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -0.2930   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6634    0.6612    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4120   -0.1910    0.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4172   -0.7198   -0.3581 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3398    0.1904   -1.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1055    1.6474   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    1.9956   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979    1.9499   -0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0039    2.9305    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.4868   -1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -0.7493   -0.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3998   -0.1753    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -1.9309   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -1.9772   -1.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -2.5013    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -3.1796   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -3.4081    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -1.2435    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -2.4224   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -0.4603   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -1.7734    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -1.7490   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    1.8030    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    0.5947    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    1.1041    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.5761   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    0.8579    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    0.2750    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -1.6030   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.0038   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    2.2069   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    1.8914    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    3.0194   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    1.3151   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    2.3464    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    3.6489    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    3.5027    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    3.4260   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -0.9747    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.6198    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094    0.2653    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -2.8782   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -1.7517   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -1.2751   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  6
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 11  2  1  0
 19 12  1  0
  9  3  1  0
 16 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  3 27  1  6
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  6
 10 35  1  1
 11 36  1  1
 12 37  1  6
 13 38  1  6
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₈H₃₀O₄

Average Mass

310.4340 Da

Monoisotopic Mass

310.21441 Da

IUPAC Name

(1R,2S,3S,4R,7R,8R,9S,13R,14S)-3-(hydroxymethyl)-3,7,11,11,14-pentamethyl-10,12-dioxatetracyclo[6.6.0.0^{2,4}.0^{9,13}]tetradecan-7-ol

Traditional Name

(1R,2S,3S,4R,7R,8R,9S,13R,14S)-3-(hydroxymethyl)-3,7,11,11,14-pentamethyl-10,12-dioxatetracyclo[6.6.0.0^{2,4}.0^{9,13}]tetradecan-7-ol

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)[C@]1(C)CO

InChI Identifier

InChI=1S/C18H30O4/c1-9-11-12-10(17(12,4)8-19)6-7-18(5,20)13(11)15-14(9)21-16(2,3)22-15/h9-15,19-20H,6-8H2,1-5H3/t9-,10+,11-,12+,13+,14+,15-,17-,18+/m0/s1

InChI Key

CQVCJRAFQMGRDD-QWRXTNMYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Agrocybe	NPAtlas	20552485

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

5,10-cycloaromadendrane sesquiterpenoids

Alternative Parents

Substituents

5,10-cycloaromadendrane sesquiterpenoid
Ketal
Tertiary alcohol
Cyclic alcohol
Meta-dioxolane
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.54	ALOGPS
logP	1.26	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.69	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	83.44 m³·mol⁻¹	ChemAxon
Polarizability	34.6 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA015154

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sesquiterpenoid 2 (NP0009305)

MOL for NP0009305 (Sesquiterpenoid 2)

3D MOL for NP0009305 (Sesquiterpenoid 2)

3D SDF for NP0009305 (Sesquiterpenoid 2)

3D-SDF for NP0009305 (Sesquiterpenoid 2)

PDB for NP0009305 (Sesquiterpenoid 2)

3D PDB for NP0009305 (Sesquiterpenoid 2)

SMILES for NP0009305 (Sesquiterpenoid 2)

INCHI for NP0009305 (Sesquiterpenoid 2)

Structure for NP0009305 (Sesquiterpenoid 2)

3D Structure for NP0009305 (Sesquiterpenoid 2)