NP-MRD: Showing NP-Card for leucosceptroid C (NP0040403)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:34:41 UTC

Updated at

2021-06-30 00:14:17 UTC

NP-MRD ID

NP0040403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

leucosceptroid C

Provided By

JEOL Database JEOL Logo

Description

Leucosceptroid C belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. leucosceptroid C is found in Leucosceptrum canum. leucosceptroid C was first documented in 2011 (Luo, S.-H., et al.). Based on a literature review a small amount of articles have been published on Leucosceptroid C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100343D          

 67 70  0  0  0  0            999 V2000
    3.0575   -1.6353    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -2.0862    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -3.5844    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -1.2759   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    0.2253   -0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6500    0.5622   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    1.8895   -1.9028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1706    2.7748   -2.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    1.8341   -2.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9260    1.0781   -4.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0664    1.2572   -5.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    2.3223   -5.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -0.0215   -5.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -0.1246   -6.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.9620   -5.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -0.4455   -4.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4004   -0.9590   -4.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    2.2753   -0.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3884    3.4279    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    4.5514   -0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    3.2007    1.3775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6215    3.1359    0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    4.3519    2.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1432    4.9210    2.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    3.6800    3.6691 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1437    2.3172    3.6686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0871    1.9034    2.1845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1924    1.1371    1.8254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2805   -0.1735    2.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.9490    0.2987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5885    0.3124    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.0145    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.5506    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -2.0232    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -3.8840   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806   -4.0219   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -4.0157    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -1.7466   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    0.6482   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    2.3493   -3.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    3.7862   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    2.8346   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    1.3574   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    2.8608   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.4324   -4.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -1.1641   -7.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    0.4491   -7.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.2628   -6.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -2.0187   -5.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.7893   -3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026   -0.6021   -3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    2.6387   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    4.0008    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    5.1781    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    5.5821    3.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    5.5195    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    4.1382    2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    3.5620    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    4.2395    4.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    1.5944    4.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    2.3962    4.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2393    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.7326    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -0.8066    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -0.7479    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    0.0280    3.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.6225    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
 27 21  1  0  0  0  0
  5  4  1  0  0  0  0
 16 15  1  0  0  0  0
 30 31  1  1  0  0  0
 15 13  2  0  0  0  0
 18 52  1  6  0  0  0
 13 11  1  0  0  0  0
  7  9  1  6  0  0  0
 11 10  1  0  0  0  0
 23 24  1  0  0  0  0
 10 16  1  0  0  0  0
 27 62  1  1  0  0  0
 21 23  1  0  0  0  0
 21 22  1  6  0  0  0
 23 25  1  0  0  0  0
  4  2  2  3  0  0  0
 25 26  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
  2  3  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 13 14  1  0  0  0  0
 19 21  1  0  0  0  0
 11 12  2  0  0  0  0
 27 28  1  0  0  0  0
 16 17  1  0  0  0  0
 30  5  1  0  0  0  0
 10 45  1  6  0  0  0
 16 50  1  1  0  0  0
 15 49  1  0  0  0  0
 28 63  1  1  0  0  0
 23 54  1  6  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
  5 39  1  1  0  0  0
  4 38  1  0  0  0  0
 31 67  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 22 53  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 17 51  1  0  0  0  0
M  END

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
    3.0575   -1.6353    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -2.0862    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -3.5844    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -1.2759   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    0.2253   -0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6500    0.5622   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    1.8895   -1.9028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1706    2.7748   -2.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    1.8341   -2.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    1.0781   -4.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0664    1.2572   -5.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    2.3223   -5.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -0.0215   -5.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -0.1246   -6.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.9620   -5.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -0.4455   -4.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4004   -0.9590   -4.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    2.2753   -0.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3884    3.4279    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    4.5514   -0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    3.2007    1.3775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6215    3.1359    0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    4.3519    2.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1432    4.9210    2.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    3.6800    3.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.3172    3.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    1.9034    2.1845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1924    1.1371    1.8254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2805   -0.1735    2.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.9490    0.2987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5885    0.3124    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.0145    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.5506    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -2.0232    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -3.8840   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806   -4.0219   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -4.0157    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -1.7466   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    0.6482   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    2.3493   -3.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    3.7862   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    2.8346   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    1.3574   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    2.8608   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.4324   -4.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -1.1641   -7.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    0.4491   -7.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.2628   -6.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -2.0187   -5.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.7893   -3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026   -0.6021   -3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    2.6387   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    4.0008    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    5.1781    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    5.5821    3.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    5.5195    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    4.1382    2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    3.5620    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    4.2395    4.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    1.5944    4.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    2.3962    4.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2393    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.7326    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -0.8066    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -0.7479    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    0.0280    3.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.6225    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7 18  1  0
 27 21  1  0
  5  4  1  0
 16 15  1  0
 30 31  1  1
 15 13  2  0
 18 52  1  6
 13 11  1  0
  7  9  1  6
 11 10  1  0
 23 24  1  0
 10 16  1  0
 27 62  1  1
 21 23  1  0
 21 22  1  6
 23 25  1  0
  4  2  2  3
 25 26  1  0
  2  1  1  0
 26 27  1  0
  2  3  1  0
 18 30  1  0
 19 20  2  0
 28 29  1  0
 30 28  1  0
  7  8  1  0
  9 10  1  0
 18 19  1  0
 13 14  1  0
 19 21  1  0
 11 12  2  0
 27 28  1  0
 16 17  1  0
 30  5  1  0
 10 45  1  6
 16 50  1  1
 15 49  1  0
 28 63  1  1
 23 54  1  6
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
  5 39  1  1
  4 38  1  0
 31 67  1  0
  9 43  1  0
  9 44  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 22 53  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 17 51  1  0
M  END


  Mrv1652306212100343D          

 67 70  0  0  0  0            999 V2000
    3.0575   -1.6353    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -2.0862    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -3.5844    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -1.2759   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    0.2253   -0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6500    0.5622   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    1.8895   -1.9028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1706    2.7748   -2.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    1.8341   -2.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9260    1.0781   -4.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0664    1.2572   -5.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    2.3223   -5.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -0.0215   -5.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -0.1246   -6.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.9620   -5.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -0.4455   -4.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4004   -0.9590   -4.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    2.2753   -0.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3884    3.4279    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    4.5514   -0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    3.2007    1.3775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6215    3.1359    0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    4.3519    2.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1432    4.9210    2.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    3.6800    3.6691 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1437    2.3172    3.6686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0871    1.9034    2.1845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1924    1.1371    1.8254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2805   -0.1735    2.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.9490    0.2987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5885    0.3124    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.0145    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.5506    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -2.0232    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -3.8840   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806   -4.0219   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -4.0157    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -1.7466   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    0.6482   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    2.3493   -3.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    3.7862   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    2.8346   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    1.3574   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    2.8608   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.4324   -4.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -1.1641   -7.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    0.4491   -7.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.2628   -6.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -2.0187   -5.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.7893   -3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026   -0.6021   -3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    2.6387   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    4.0008    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    5.1781    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    5.5821    3.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    5.5195    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    4.1382    2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    3.5620    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    4.2395    4.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    1.5944    4.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    2.3962    4.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2393    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.7326    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -0.8066    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -0.7479    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    0.0280    3.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.6225    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
 27 21  1  0  0  0  0
  5  4  1  0  0  0  0
 16 15  1  0  0  0  0
 30 31  1  1  0  0  0
 15 13  2  0  0  0  0
 18 52  1  6  0  0  0
 13 11  1  0  0  0  0
  7  9  1  6  0  0  0
 11 10  1  0  0  0  0
 23 24  1  0  0  0  0
 10 16  1  0  0  0  0
 27 62  1  1  0  0  0
 21 23  1  0  0  0  0
 21 22  1  6  0  0  0
 23 25  1  0  0  0  0
  4  2  2  3  0  0  0
 25 26  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
  2  3  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 13 14  1  0  0  0  0
 19 21  1  0  0  0  0
 11 12  2  0  0  0  0
 27 28  1  0  0  0  0
 16 17  1  0  0  0  0
 30  5  1  0  0  0  0
 10 45  1  6  0  0  0
 16 50  1  1  0  0  0
 15 49  1  0  0  0  0
 28 63  1  1  0  0  0
 23 54  1  6  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
  5 39  1  1  0  0  0
  4 38  1  0  0  0  0
 31 67  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 22 53  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 17 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040403

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O6/c1-12(2)9-19-25(30)15(5)17-8-7-14(4)24(17,29)22(28)21(25)23(6,31-19)11-16-18(26)10-13(3)20(16)27/h9-10,14-19,21,26,29-30H,7-8,11H2,1-6H3/t14-,15-,16-,17-,18+,19+,21-,23-,24+,25-/m0/s1

> <INCHI_KEY>
WTYGFUKSSZYWBE-OBQRBGEASA-N

> <FORMULA>
C25H36O6

> <MOLECULAR_WEIGHT>
432.557

> <EXACT_MASS>
432.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61417703250807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,3aR,4aR,5S,7aS,8S,8aR)-4a,8a-dihydroxy-3-{[(1S,5R)-5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl]methyl}-3,5,8-trimethyl-1-(2-methylprop-1-en-1-yl)-decahydro-1H-indeno[5,6-c]furan-4-one

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.823289795000001

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.238610743525317

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.285795885995176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0896160298140183

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
117.524

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,3aR,4aR,5S,7aS,8S,8aR)-4a,8a-dihydroxy-3-{[(1S,5R)-5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl]methyl}-3,5,8-trimethyl-1-(2-methylprop-1-en-1-yl)-hexahydro-1H-indeno[5,6-c]furan-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
    3.0575   -1.6353    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -2.0862    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -3.5844    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -1.2759   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    0.2253   -0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6500    0.5622   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    1.8895   -1.9028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1706    2.7748   -2.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    1.8341   -2.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    1.0781   -4.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0664    1.2572   -5.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    2.3223   -5.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -0.0215   -5.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -0.1246   -6.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.9620   -5.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -0.4455   -4.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4004   -0.9590   -4.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    2.2753   -0.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3884    3.4279    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    4.5514   -0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    3.2007    1.3775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6215    3.1359    0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    4.3519    2.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1432    4.9210    2.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    3.6800    3.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.3172    3.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    1.9034    2.1845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1924    1.1371    1.8254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2805   -0.1735    2.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.9490    0.2987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5885    0.3124    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.0145    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.5506    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -2.0232    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -3.8840   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806   -4.0219   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -4.0157    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -1.7466   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    0.6482   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    2.3493   -3.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    3.7862   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    2.8346   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    1.3574   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    2.8608   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.4324   -4.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -1.1641   -7.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    0.4491   -7.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.2628   -6.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -2.0187   -5.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.7893   -3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026   -0.6021   -3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    2.6387   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    4.0008    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    5.1781    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    5.5821    3.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    5.5195    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    4.1382    2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    3.5620    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    4.2395    4.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    1.5944    4.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    2.3962    4.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2393    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.7326    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -0.8066    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -0.7479    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    0.0280    3.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.6225    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7 18  1  0
 27 21  1  0
  5  4  1  0
 16 15  1  0
 30 31  1  1
 15 13  2  0
 18 52  1  6
 13 11  1  0
  7  9  1  6
 11 10  1  0
 23 24  1  0
 10 16  1  0
 27 62  1  1
 21 23  1  0
 21 22  1  6
 23 25  1  0
  4  2  2  3
 25 26  1  0
  2  1  1  0
 26 27  1  0
  2  3  1  0
 18 30  1  0
 19 20  2  0
 28 29  1  0
 30 28  1  0
  7  8  1  0
  9 10  1  0
 18 19  1  0
 13 14  1  0
 19 21  1  0
 11 12  2  0
 27 28  1  0
 16 17  1  0
 30  5  1  0
 10 45  1  6
 16 50  1  1
 15 49  1  0
 28 63  1  1
 23 54  1  6
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
  5 39  1  1
  4 38  1  0
 31 67  1  0
  9 43  1  0
  9 44  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 22 53  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 17 51  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       3.058  -1.635   0.831  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.795  -2.086   0.148  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.643  -3.584   0.070  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.854  -1.276  -0.377  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.838   0.225  -0.438  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.650   0.562  -1.826  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.076   1.890  -1.903  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.171   2.775  -2.516  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.153   1.834  -2.850  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.926   1.078  -4.164  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.066   1.257  -5.135  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.598   2.322  -5.413  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.454  -0.022  -5.760  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.425  -0.125  -6.868  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.757  -0.962  -5.115  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.910  -0.446  -4.001  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.400  -0.959  -4.156  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.374   2.275  -0.463  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.388   3.428   0.165  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.336   4.551  -0.351  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.292   3.201   1.377  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.622   3.136   0.830  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.254   4.352   2.413  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.143   4.921   2.689  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.815   3.680   3.669  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.144   2.317   3.669  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.087   1.903   2.184  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.192   1.137   1.825  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.281  -0.174   2.623  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.317   0.949   0.299  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.589   0.312   0.039  0.00  0.00           O+0
HETATM   32  H   UNK     0       3.932  -2.014   0.291  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.158  -0.551   0.893  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.089  -2.023   1.854  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.719  -3.884  -0.435  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.481  -4.022  -0.484  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.627  -4.016   1.076  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.006  -1.747  -0.874  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.807   0.648  -0.164  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.550   2.349  -3.452  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.811   3.786  -2.727  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.046   2.835  -1.862  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.999   1.357  -2.336  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.482   2.861  -3.059  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.022   1.432  -4.671  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.559  -1.164  -7.184  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.082   0.449  -7.735  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.401   0.263  -6.561  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.816  -2.019  -5.339  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.318  -0.789  -3.044  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.903  -0.602  -3.393  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.412   2.639  -0.482  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.795   4.001   0.408  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.914   5.178   2.123  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.123   5.582   3.562  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.499   5.519   1.845  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.884   4.138   2.877  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.903   3.562   3.582  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.613   4.239   4.587  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.705   1.594   4.270  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.141   2.396   4.103  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.946   1.239   2.020  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.061   1.733   2.144  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.595  -0.807   2.461  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.176  -0.748   2.368  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.338   0.028   3.698  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.526  -0.623   0.301  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   35   36   37                                             
CONECT    4    5    2   38                                                  
CONECT    5    6    4   30   39                                             
CONECT    6    5    7                                                       
CONECT    7    6   18    9    8                                             
CONECT    8    7   40   41   42                                             
CONECT    9    7   10   43   44                                             
CONECT   10   11   16    9   45                                             
CONECT   11   13   10   12                                                  
CONECT   12   11                                                            
CONECT   13   15   11   14                                                  
CONECT   14   13   46   47   48                                             
CONECT   15   16   13   49                                                  
CONECT   16   15   10   17   50                                             
CONECT   17   16   51                                                       
CONECT   18    7   52   30   19                                             
CONECT   19   20   18   21                                                  
CONECT   20   19                                                            
CONECT   21   27   23   22   19                                             
CONECT   22   21   53                                                       
CONECT   23   24   21   25   54                                             
CONECT   24   23   55   56   57                                             
CONECT   25   23   26   58   59                                             
CONECT   26   25   27   60   61                                             
CONECT   27   21   62   26   28                                             
CONECT   28   29   30   27   63                                             
CONECT   29   28   64   65   66                                             
CONECT   30   31   18   28    5                                             
CONECT   31   30   67                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

RDKit          3D

67 70  0  0  0  0  0  0  0  0999 V2000
    3.0575   -1.6353    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -2.0862    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -3.5844    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -1.2759   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    0.2253   -0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6500    0.5622   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    1.8895   -1.9028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1706    2.7748   -2.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    1.8341   -2.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    1.0781   -4.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0664    1.2572   -5.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    2.3223   -5.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -0.0215   -5.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -0.1246   -6.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.9620   -5.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -0.4455   -4.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4004   -0.9590   -4.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    2.2753   -0.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3884    3.4279    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    4.5514   -0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    3.2007    1.3775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6215    3.1359    0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    4.3519    2.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1432    4.9210    2.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    3.6800    3.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.3172    3.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    1.9034    2.1845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1924    1.1371    1.8254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2805   -0.1735    2.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.9490    0.2987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5885    0.3124    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.0145    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.5506    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -2.0232    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -3.8840   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806   -4.0219   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -4.0157    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -1.7466   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    0.6482   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    2.3493   -3.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    3.7862   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    2.8346   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    1.3574   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    2.8608   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.4324   -4.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -1.1641   -7.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    0.4491   -7.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.2628   -6.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -2.0187   -5.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.7893   -3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026   -0.6021   -3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    2.6387   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    4.0008    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    5.1781    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    5.5821    3.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    5.5195    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    4.1382    2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    3.5620    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    4.2395    4.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    1.5944    4.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    2.3962    4.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2393    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.7326    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -0.8066    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -0.7479    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    0.0280    3.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.6225    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7 18  1  0
 27 21  1  0
  5  4  1  0
 16 15  1  0
 30 31  1  1
 15 13  2  0
 18 52  1  6
 13 11  1  0
  7  9  1  6
 11 10  1  0
 23 24  1  0
 10 16  1  0
 27 62  1  1
 21 23  1  0
 21 22  1  6
 23 25  1  0
  4  2  2  3
 25 26  1  0
  2  1  1  0
 26 27  1  0
  2  3  1  0
 18 30  1  0
 19 20  2  0
 28 29  1  0
 30 28  1  0
  7  8  1  0
  9 10  1  0
 18 19  1  0
 13 14  1  0
 19 21  1  0
 11 12  2  0
 27 28  1  0
 16 17  1  0
 30  5  1  0
 10 45  1  6
 16 50  1  1
 15 49  1  0
 28 63  1  1
 23 54  1  6
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
  5 39  1  1
  4 38  1  0
 31 67  1  0
  9 43  1  0
  9 44  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 22 53  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 17 51  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₆

Average Mass

432.5570 Da

Monoisotopic Mass

432.25119 Da

IUPAC Name

(1R,3S,3aR,4aR,5S,7aS,8S,8aR)-4a,8a-dihydroxy-3-{[(1S,5R)-5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl]methyl}-3,5,8-trimethyl-1-(2-methylprop-1-en-1-yl)-decahydro-1H-indeno[5,6-c]furan-4-one

Traditional Name

(1R,3S,3aR,4aR,5S,7aS,8S,8aR)-4a,8a-dihydroxy-3-{[(1S,5R)-5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl]methyl}-3,5,8-trimethyl-1-(2-methylprop-1-en-1-yl)-hexahydro-1H-indeno[5,6-c]furan-4-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H36O6/c1-12(2)9-19-25(30)15(5)17-8-7-14(4)24(17,29)22(28)21(25)23(6,31-19)11-16-18(26)10-13(3)20(16)27/h9-10,14-19,21,26,29-30H,7-8,11H2,1-6H3/t14-,15-,16-,17-,18+,19+,21-,23-,24+,25-/m0/s1

InChI Key

WTYGFUKSSZYWBE-OBQRBGEASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Leucosceptrum canum	JEOL database	Luo, S.-H., et al, Org. Let. 13, 1864 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
C-glycosyl compound
Glycosyl compound
Monosaccharide
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	1.92	ALOGPS
logP	2.82	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.29	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	117.52 m³·mol⁻¹	ChemAxon
Polarizability	47.61 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28288745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52937182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Luo, S.-H., et al. (2011). Luo, S.-H., et al, Org. Let. 13, 1864 (2011). Org. Lett..

Showing NP-Card for leucosceptroid C (NP0040403)

MOL for NP0040403 (leucosceptroid C)

3D MOL for NP0040403 (leucosceptroid C)

3D SDF for NP0040403 (leucosceptroid C)

3D-SDF for NP0040403 (leucosceptroid C)

PDB for NP0040403 (leucosceptroid C)

3D PDB for NP0040403 (leucosceptroid C)

SMILES for NP0040403 (leucosceptroid C)

INCHI for NP0040403 (leucosceptroid C)

Structure for NP0040403 (leucosceptroid C)

3D Structure for NP0040403 (leucosceptroid C)