NP-MRD: Showing NP-Card for (3-β)-stigmasta-5,22-dien-3-ol (NP0322116)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 00:42:15 UTC

Updated at

2022-09-12 00:42:16 UTC

NP-MRD ID

NP0322116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3-β)-stigmasta-5,22-dien-3-ol

Description

(3-β)-stigmasta-5,22-dien-3-ol is found in Calotropis procera. 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310101702562D          

 32 35  0  0  0  0            999 V2000
   -0.8858    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 21  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 22 10  2  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  0  0  0  0
 26 24  1  0  0  0  0
 27 15  1  0  0  0  0
 27 24  1  0  0  0  0
 28  5  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29  6  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 23  1  0  0  0  0
 31  8  1  0  0  0  0
 32  9  1  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    6.3199    0.7383    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299    0.1816    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -0.5810    1.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4720    0.3395    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    0.1531   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.1853   -1.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5238    2.5262   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.7939   -2.1497 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3792    1.8563   -2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655    1.7135   -2.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784    0.3184   -2.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4342   -0.0025   -1.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5792    0.6992   -2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184    0.7195   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    0.2649   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837    0.3338    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748   -0.6303    1.8736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3960   -0.5086    2.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532   -0.2848    2.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    0.1332    2.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180   -0.3178    0.7033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6361   -1.8099    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    0.3126    0.0779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2250   -0.0071    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    0.8372    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    0.1898   -1.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2815   -1.2969   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -1.8948    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779   -1.8866   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -2.6498    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    0.0451    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    1.2211    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8711    1.6006    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -0.4156    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    1.0415    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -0.8397    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    1.3075    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.8053   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.3119   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    2.6742   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    3.3899   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    2.6322   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.0421   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.7033   -4.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    2.8761   -2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999    2.3944   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604    1.8937   -3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -0.3765   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -1.1039   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    1.7649   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    0.2180   -3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    1.1352   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3769    1.3649    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176    0.0159    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -1.6499    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0584   -0.0408    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321   -1.1126    3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    0.5806    3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    1.2458    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -0.3008    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -2.3027    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -2.2566   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -2.1358    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    1.4262    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -1.0688    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    0.3982    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    1.8553    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    0.8280    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -1.8784   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -1.5313   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334   -1.6657   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -2.4768    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -2.5300   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581   -2.4140   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686   -0.9281   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407   -3.7010    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -2.2863    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -2.4880    2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  5 38  1  0
  6 39  1  6
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 12 49  1  1
 13 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  6
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
  4 37  1  0
  3 36  1  1
  2 34  1  0
  2 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END


  Mrv1652310101702562D          

 32 35  0  0  0  0            999 V2000
   -0.8858    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 21  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 22 10  2  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  0  0  0  0
 26 24  1  0  0  0  0
 27 15  1  0  0  0  0
 27 24  1  0  0  0  0
 28  5  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29  6  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 23  1  0  0  0  0
 31  8  1  0  0  0  0
 32  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)=C(\[H])C(CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+

> <INCHI_KEY>
HCXVJBMSMIARIN-CMDGGOBGSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.228744433127375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
7.482555135333334

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.88269999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0      -1.653   1.172   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.489   4.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.383   6.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.599   2.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.963   5.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      -0.128   1.383   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.088   5.452   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    1   21                                                       
CONECT    8    9   20   31                                                  
CONECT    9    8   21   32                                                  
CONECT   10   11   22                                                       
CONECT   11   10   24                                                       
CONECT   12   13   25                                                       
CONECT   13   12   26                                                       
CONECT   14   16   23                                                       
CONECT   15   17   27                                                       
CONECT   16   14   28                                                       
CONECT   17   15   29                                                       
CONECT   18   22   23                                                       
CONECT   19    2    3   21                                                  
CONECT   20    4    8   25                                                  
CONECT   21    7    9   19                                                  
CONECT   22   10   18   28                                                  
CONECT   23   14   18   30                                                  
CONECT   24   11   26   27                                                  
CONECT   25   12   20   29                                                  
CONECT   26   13   24   29                                                  
CONECT   27   15   24   28                                                  
CONECT   28    5   16   22   27                                             
CONECT   29    6   17   25   26                                             
CONECT   30   23                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O

Average Mass

412.7020 Da

Monoisotopic Mass

412.37052 Da

IUPAC Name

14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

Traditional Name

14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

[H]\C(C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)=C(\[H])C(CC)C(C)C

InChI Identifier

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+

InChI Key

HCXVJBMSMIARIN-CMDGGOBGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Calotropis procera	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	6.95	ALOGPS
logP	7.48	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.88 m³·mol⁻¹	ChemAxon
Polarizability	53.23 Å³	ChemAxon
Number of Rings	4	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

HMDB0174605

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5364569

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3-β)-stigmasta-5,22-dien-3-ol (NP0322116)

MOL for NP0322116 ((3-β)-stigmasta-5,22-dien-3-ol)

3D MOL for NP0322116 ((3-β)-stigmasta-5,22-dien-3-ol)

3D SDF for NP0322116 ((3-β)-stigmasta-5,22-dien-3-ol)

3D-SDF for NP0322116 ((3-β)-stigmasta-5,22-dien-3-ol)

PDB for NP0322116 ((3-β)-stigmasta-5,22-dien-3-ol)

3D PDB for NP0322116 ((3-β)-stigmasta-5,22-dien-3-ol)

SMILES for NP0322116 ((3-β)-stigmasta-5,22-dien-3-ol)

INCHI for NP0322116 ((3-β)-stigmasta-5,22-dien-3-ol)

Structure for NP0322116 ((3-β)-stigmasta-5,22-dien-3-ol)

3D Structure for NP0322116 ((3-β)-stigmasta-5,22-dien-3-ol)