NP-MRD: Showing NP-Card for 22-nor-zyggomphic acid B (NP0035467)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-20 18:54:17 UTC

Updated at

2021-06-30 00:06:27 UTC

NP-MRD ID

NP0035467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-nor-zyggomphic acid B

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1224901 belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. 22-nor-zyggomphic acid B is found in Plakortis angulospiculatus. It was first documented in 2010 (Ankisetty, S., et al.). Based on a literature review very few articles have been published on CHEMBL1224901.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120543D          

 60 62  0  0  0  0            999 V2000
    6.5201   -0.4910   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -0.2891   -1.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4964    0.9146   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    1.7232    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    2.8079    1.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1057    4.1211    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    2.8206   -0.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8346    3.4385    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    4.6633    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    2.9367   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    1.6994   -1.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2686    2.1311   -2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    0.6507   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -0.0413   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -1.0181    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -1.7257    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -2.7315    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418   -2.5508    2.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565   -3.5173    3.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -4.6689    2.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -4.8526    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -3.8860    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    1.1660   -1.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5791    1.9352   -2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.2918   -2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.6794   -3.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.2012   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    1.3163   -0.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0456    0.3712   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -0.6520   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7919   -1.3724   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433   -1.1862   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.2249   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    1.6152    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    2.5031    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    3.9986    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.9087    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    4.4745    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    3.3925   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    4.4441    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    5.0407    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    5.4683    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    3.4154    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    1.3263   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827    2.4208   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    3.0044   -2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.4529    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    0.1026   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -1.1756    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -1.5924   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -1.6510    2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -3.3666    4.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -5.4198    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -5.7475    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -4.0475   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    1.6708   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    1.7015   -3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295    3.0207   -2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -2.0541   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.7651    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 23  1  0  0  0  0
 11 12  1  0  0  0  0
 23 28  1  0  0  0  0
  7 39  1  6  0  0  0
 28  3  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  2  0  0  0  0
 28 60  1  1  0  0  0
  4  5  1  0  0  0  0
 23 25  1  6  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  3  2  1  0  0  0  0
 11 13  1  1  0  0  0
 25 27  1  0  0  0  0
  7 28  1  0  0  0  0
 25 26  2  0  0  0  0
 13 14  2  0  0  0  0
 23 24  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  2  0  0  0  0
 15 16  2  0  0  0  0
 20 21  1  0  0  0  0
 10  8  2  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
 10 43  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  1  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
 27 59  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
    6.5201   -0.4910   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -0.2891   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    0.9146   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    1.7232    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    2.8079    1.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1057    4.1211    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    2.8206   -0.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8346    3.4385    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    4.6633    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    2.9367   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    1.6994   -1.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2686    2.1311   -2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    0.6507   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -0.0413   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -1.0181    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -1.7257    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -2.7315    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418   -2.5508    2.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565   -3.5173    3.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -4.6689    2.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -4.8526    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -3.8860    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    1.1660   -1.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5791    1.9352   -2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.2918   -2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.6794   -3.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.2012   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    1.3163   -0.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0456    0.3712   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -0.6520   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7919   -1.3724   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433   -1.1862   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.2249   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    1.6152    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    2.5031    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    3.9986    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.9087    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    4.4745    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    3.3925   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    4.4441    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    5.0407    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    5.4683    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    3.4154    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    1.3263   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827    2.4208   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    3.0044   -2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.4529    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    0.1026   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -1.1756    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -1.5924   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -1.6510    2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -3.3666    4.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -5.4198    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -5.7475    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -4.0475   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    1.6708   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    1.7015   -3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295    3.0207   -2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -2.0541   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.7651    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 23  1  0
 11 12  1  0
 23 28  1  0
  7 39  1  6
 28  3  1  0
  5  6  1  0
  3  4  2  0
 28 60  1  1
  4  5  1  0
 23 25  1  6
  5  7  1  0
  8  9  1  0
  7  8  1  0
  3  2  1  0
 11 13  1  1
 25 27  1  0
  7 28  1  0
 25 26  2  0
 13 14  2  0
 23 24  1  0
 14 15  1  0
 17 18  2  0
 18 19  1  0
 10 11  1  0
 19 20  2  0
 15 16  2  0
 20 21  1  0
 10  8  2  0
 21 22  2  0
 22 17  1  0
 16 17  1  0
  2  1  1  0
 10 43  1  0
  4 34  1  0
  5 35  1  1
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
  2 32  1  0
  2 33  1  0
 27 59  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END


  Mrv1652306202120543D          

 60 62  0  0  0  0            999 V2000
    6.5201   -0.4910   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -0.2891   -1.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4964    0.9146   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    1.7232    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    2.8079    1.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1057    4.1211    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    2.8206   -0.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8346    3.4385    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    4.6633    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    2.9367   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    1.6994   -1.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2686    2.1311   -2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    0.6507   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -0.0413   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -1.0181    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -1.7257    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -2.7315    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418   -2.5508    2.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565   -3.5173    3.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -4.6689    2.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -4.8526    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -3.8860    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    1.1660   -1.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5791    1.9352   -2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.2918   -2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.6794   -3.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.2012   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    1.3163   -0.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0456    0.3712   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -0.6520   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7919   -1.3724   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433   -1.1862   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.2249   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    1.6152    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    2.5031    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    3.9986    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.9087    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    4.4745    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    3.3925   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    4.4441    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    5.0407    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    5.4683    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    3.4154    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    1.3263   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827    2.4208   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    3.0044   -2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.4529    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    0.1026   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -1.1756    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -1.5924   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -1.6510    2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -3.3666    4.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -5.4198    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -5.7475    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -4.0475   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    1.6708   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    1.7015   -3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295    3.0207   -2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -2.0541   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.7651    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 23  1  0  0  0  0
 11 12  1  0  0  0  0
 23 28  1  0  0  0  0
  7 39  1  6  0  0  0
 28  3  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  2  0  0  0  0
 28 60  1  1  0  0  0
  4  5  1  0  0  0  0
 23 25  1  6  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  3  2  1  0  0  0  0
 11 13  1  1  0  0  0
 25 27  1  0  0  0  0
  7 28  1  0  0  0  0
 25 26  2  0  0  0  0
 13 14  2  0  0  0  0
 23 24  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  2  0  0  0  0
 15 16  2  0  0  0  0
 20 21  1  0  0  0  0
 10  8  2  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
 10 43  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  1  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
 27 59  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]2([H])C(=C([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])C(=C([H])[C@@]1(\C([H])=C(/[H])\C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O2/c1-6-21-16-18(2)22-19(3)17-25(4,26(5,23(21)22)24(27)28)15-11-10-14-20-12-8-7-9-13-20/h7-18,22-23H,6H2,1-5H3,(H,27,28)/b14-10+,15-11+/t18-,22-,23+,25+,26+/m1/s1

> <INCHI_KEY>
UMINXYKIDYKISY-XRURBTMVSA-N

> <FORMULA>
C26H32O2

> <MOLECULAR_WEIGHT>
376.54

> <EXACT_MASS>
376.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.569542784422744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aR,4R,5S,7aS)-3-ethyl-1,4,5,7-tetramethyl-5-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-3a,4,5,7a-tetrahydro-1H-indene-4-carboxylic acid

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
6.353520287333333

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744210051322793

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
119.9456

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aR,4R,5S,7aS)-3-ethyl-1,4,5,7-tetramethyl-5-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-3a,7a-dihydro-1H-indene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
    6.5201   -0.4910   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -0.2891   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    0.9146   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    1.7232    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    2.8079    1.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1057    4.1211    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    2.8206   -0.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8346    3.4385    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    4.6633    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    2.9367   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    1.6994   -1.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2686    2.1311   -2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    0.6507   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -0.0413   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -1.0181    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -1.7257    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -2.7315    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418   -2.5508    2.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565   -3.5173    3.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -4.6689    2.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -4.8526    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -3.8860    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    1.1660   -1.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5791    1.9352   -2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.2918   -2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.6794   -3.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.2012   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    1.3163   -0.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0456    0.3712   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -0.6520   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7919   -1.3724   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433   -1.1862   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.2249   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    1.6152    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    2.5031    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    3.9986    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.9087    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    4.4745    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    3.3925   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    4.4441    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    5.0407    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    5.4683    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    3.4154    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    1.3263   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827    2.4208   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    3.0044   -2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.4529    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    0.1026   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -1.1756    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -1.5924   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -1.6510    2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -3.3666    4.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -5.4198    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -5.7475    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -4.0475   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    1.6708   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    1.7015   -3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295    3.0207   -2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -2.0541   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.7651    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 23  1  0
 11 12  1  0
 23 28  1  0
  7 39  1  6
 28  3  1  0
  5  6  1  0
  3  4  2  0
 28 60  1  1
  4  5  1  0
 23 25  1  6
  5  7  1  0
  8  9  1  0
  7  8  1  0
  3  2  1  0
 11 13  1  1
 25 27  1  0
  7 28  1  0
 25 26  2  0
 13 14  2  0
 23 24  1  0
 14 15  1  0
 17 18  2  0
 18 19  1  0
 10 11  1  0
 19 20  2  0
 15 16  2  0
 20 21  1  0
 10  8  2  0
 21 22  2  0
 22 17  1  0
 16 17  1  0
  2  1  1  0
 10 43  1  0
  4 34  1  0
  5 35  1  1
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
  2 32  1  0
  2 33  1  0
 27 59  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
  1 29  1  0
  1 30  1  0
  1 31  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       6.520  -0.491  -1.120  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.008  -0.289  -1.152  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.496   0.915  -0.417  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.191   1.723   0.404  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.335   2.808   1.010  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.106   4.121   1.097  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.172   2.821  -0.005  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.835   3.438   0.324  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.799   4.663   1.190  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.703   2.937  -0.209  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.594   1.699  -1.115  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.269   2.131  -2.329  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.141   0.651  -0.257  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.251  -0.041  -0.568  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.835  -1.018   0.325  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.931  -1.726   0.008  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.542  -2.732   0.889  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.642  -2.551   2.275  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.256  -3.517   3.075  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.786  -4.669   2.497  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.707  -4.853   1.119  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.093  -3.886   0.318  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.037   1.166  -1.590  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.579   1.935  -2.826  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.875  -0.292  -2.029  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.575  -0.679  -3.149  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.032  -1.201  -1.048  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.028   1.316  -0.391  0.00  0.00           C+0
HETATM   29  H   UNK     0       7.046   0.371  -1.544  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.881  -0.652  -0.099  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.792  -1.372  -1.711  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.543  -1.186  -0.730  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.707  -0.225  -2.202  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.242   1.615   0.641  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.003   2.503   2.010  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.008   3.999   1.708  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.508   4.909   1.562  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.421   4.474   0.109  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.540   3.393  -0.871  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.200   4.444   2.184  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.780   5.041   1.328  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.383   5.468   0.734  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.247   3.415   0.035  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.364   1.326  -3.066  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.283   2.421  -2.025  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.152   3.004  -2.841  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.325   0.453   0.711  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.747   0.103  -1.524  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.338  -1.176   1.279  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.415  -1.592  -0.957  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.253  -1.651   2.745  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.326  -3.367   4.149  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.265  -5.420   3.120  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.125  -5.747   0.664  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.042  -4.048  -0.756  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.620   1.671  -3.039  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.015   1.702  -3.737  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.530   3.021  -2.701  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.812  -2.054  -1.478  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.604   0.765   0.463  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1   32   33                                             
CONECT    3   28    4    2                                                  
CONECT    4    3    5   34                                                  
CONECT    5    6    4    7   35                                             
CONECT    6    5   36   37   38                                             
CONECT    7   39    5    8   28                                             
CONECT    8    9    7   10                                                  
CONECT    9    8   40   41   42                                             
CONECT   10   11    8   43                                                  
CONECT   11   23   12   13   10                                             
CONECT   12   11   44   45   46                                             
CONECT   13   11   14   47                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16   49                                                  
CONECT   16   15   17   50                                                  
CONECT   17   18   22   16                                                  
CONECT   18   17   19   51                                                  
CONECT   19   18   20   52                                                  
CONECT   20   19   21   53                                                  
CONECT   21   20   22   54                                                  
CONECT   22   21   17   55                                                  
CONECT   23   11   28   25   24                                             
CONECT   24   23   56   57   58                                             
CONECT   25   23   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   59                                                       
CONECT   28   23    3   60    7                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
    6.5201   -0.4910   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -0.2891   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    0.9146   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    1.7232    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    2.8079    1.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1057    4.1211    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    2.8206   -0.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8346    3.4385    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    4.6633    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    2.9367   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    1.6994   -1.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2686    2.1311   -2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    0.6507   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -0.0413   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -1.0181    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -1.7257    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -2.7315    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418   -2.5508    2.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565   -3.5173    3.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -4.6689    2.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -4.8526    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -3.8860    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    1.1660   -1.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5791    1.9352   -2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.2918   -2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.6794   -3.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.2012   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    1.3163   -0.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0456    0.3712   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -0.6520   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7919   -1.3724   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433   -1.1862   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.2249   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    1.6152    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    2.5031    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    3.9986    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.9087    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    4.4745    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    3.3925   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    4.4441    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    5.0407    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    5.4683    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    3.4154    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    1.3263   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827    2.4208   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    3.0044   -2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.4529    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    0.1026   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -1.1756    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -1.5924   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -1.6510    2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -3.3666    4.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -5.4198    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -5.7475    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -4.0475   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    1.6708   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    1.7015   -3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295    3.0207   -2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -2.0541   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.7651    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 23  1  0
 11 12  1  0
 23 28  1  0
  7 39  1  6
 28  3  1  0
  5  6  1  0
  3  4  2  0
 28 60  1  1
  4  5  1  0
 23 25  1  6
  5  7  1  0
  8  9  1  0
  7  8  1  0
  3  2  1  0
 11 13  1  1
 25 27  1  0
  7 28  1  0
 25 26  2  0
 13 14  2  0
 23 24  1  0
 14 15  1  0
 17 18  2  0
 18 19  1  0
 10 11  1  0
 19 20  2  0
 15 16  2  0
 20 21  1  0
 10  8  2  0
 21 22  2  0
 22 17  1  0
 16 17  1  0
  2  1  1  0
 10 43  1  0
  4 34  1  0
  5 35  1  1
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
  2 32  1  0
  2 33  1  0
 27 59  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₂

Average Mass

376.5400 Da

Monoisotopic Mass

376.24023 Da

IUPAC Name

(1R,3aR,4R,5S,7aS)-3-ethyl-1,4,5,7-tetramethyl-5-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-3a,4,5,7a-tetrahydro-1H-indene-4-carboxylic acid

Traditional Name

(1R,3aR,4R,5S,7aS)-3-ethyl-1,4,5,7-tetramethyl-5-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-3a,7a-dihydro-1H-indene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]2([H])C(=C([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])C(=C([H])[C@@]1(\C([H])=C(/[H])\C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H32O2/c1-6-21-16-18(2)22-19(3)17-25(4,26(5,23(21)22)24(27)28)15-11-10-14-20-12-8-7-9-13-20/h7-18,22-23H,6H2,1-5H3,(H,27,28)/b14-10+,15-11+/t18-,22-,23+,25+,26+/m1/s1

InChI Key

UMINXYKIDYKISY-XRURBTMVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Plakortis angulospiculatus	JEOL database	Ankisetty, S., et al, J. Nat. Prod. 73, 1482 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.9	ALOGPS
logP	6.35	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.95 m³·mol⁻¹	ChemAxon
Polarizability	45.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

25052288

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46938547

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ankisetty, S., et al. (2010). Ankisetty, S., et al, J. Nat. Prod. 73, 1482 (2010). J. Nat. Prod..

Showing NP-Card for 22-nor-zyggomphic acid B (NP0035467)

MOL for NP0035467 (22-nor-zyggomphic acid B)

3D MOL for NP0035467 (22-nor-zyggomphic acid B)

3D SDF for NP0035467 (22-nor-zyggomphic acid B)

3D-SDF for NP0035467 (22-nor-zyggomphic acid B)

PDB for NP0035467 (22-nor-zyggomphic acid B)

3D PDB for NP0035467 (22-nor-zyggomphic acid B)

SMILES for NP0035467 (22-nor-zyggomphic acid B)

INCHI for NP0035467 (22-nor-zyggomphic acid B)

Structure for NP0035467 (22-nor-zyggomphic acid B)

3D Structure for NP0035467 (22-nor-zyggomphic acid B)