NP-MRD: Showing NP-Card for Cimigenol-3-one (NP0140910)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 21:58:04 UTC

Updated at

2022-06-29 21:58:04 UTC

NP-MRD ID

NP0140910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cimigenol-3-one

Description

Cimigenol-3-one belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Cimigenol-3-one is found in Actaea cimicifuga. Cimigenol-3-one was first documented in 2012 (PMID: 22689393). Based on a literature review very few articles have been published on Cimigenol-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223582D          

 35 41  0  0  1  0            999 V2000
    3.5040   -1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -1.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6688   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722   -0.1764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0823    0.6793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2898    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    0.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3228   -0.4074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4904   -0.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9195   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    0.0192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3171   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4841   -0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    0.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436    1.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4273    1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    0.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2590    0.4218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9446    0.8942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9409    1.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    1.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  1  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
  9 30  1  6  0  0  0
  7 31  1  6  0  0  0
  4 31  1  6  0  0  0
  5 32  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END

     RDKit          3D

 81 87  0  0  0  0  0  0  0  0999 V2000
   -3.0022   -2.2926   -2.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883   -1.9214   -1.2410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5251   -1.4578   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951   -0.9121    0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4136   -1.1786    1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -0.2991    0.4991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1797    0.9101    0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    0.6074    0.2820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4358    1.2841    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730    2.7781    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8712    1.0127    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488    0.8550    2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -0.2473    1.2556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2262    0.7975    2.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -0.0276    0.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3790    1.3515   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -0.2825    0.4678 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6744    0.9447    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    0.6991    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    0.8609    0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3263    1.0324    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.3251    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324    2.5198    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341    0.5925   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    1.1015   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614   -0.4475   -1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911   -0.1403   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -0.2498   -0.6386 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2376   -1.6258   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -0.6756   -0.6332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4532   -0.9906   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -0.8114   -2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -1.0818   -0.8609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4718   -2.4625   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068   -0.7431   -0.9049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8336   -1.3719   -3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -2.6835   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -3.0808   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -2.7927   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -0.7190   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464   -2.3953   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921   -1.2276    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383    0.9534   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    2.8953    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389    3.2828    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255    3.1534    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582    0.1427    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4626    1.9080    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0174    0.8594   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637    1.6494    3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.2148    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.3827    3.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    1.5666   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    2.0526    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    1.6235   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890   -1.1009    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    0.9914    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    1.8601    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.2733    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    1.4713    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583    1.8213   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040    0.3916    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    0.8860    2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -0.7446    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    2.8636    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    3.0416   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169    2.6590    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070   -0.4688   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -1.4696   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    0.8380   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -0.9954   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -2.4799   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -1.9318    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.3515   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171   -2.0442   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    0.2219   -2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -1.4927   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -2.6098    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -3.1592   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -2.7744    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    0.0412   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 28  1  0
 28 29  1  1
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 28 27  1  0
 27 26  1  0
 26 24  1  0
 24 25  2  0
 24 21  1  0
 21 22  1  0
 21 23  1  0
 35  2  1  0
  8  4  1  0
 33 15  1  0
 35  6  1  0
 30 17  1  0
 21 20  1  0
 30 28  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  1
  8 43  1  6
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  1
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  1
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  6
 29 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  6
 27 70  1  0
 27 71  1  0
 26 68  1  0
 26 69  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
M  END


  Mrv1652306292223582D          

 35 41  0  0  1  0            999 V2000
    3.5040   -1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -1.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6688   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722   -0.1764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0823    0.6793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2898    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    0.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3228   -0.4074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4904   -0.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9195   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    0.0192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3171   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4841   -0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    0.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436    1.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4273    1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    0.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2590    0.4218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9446    0.8942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9409    1.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    1.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  1  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
  9 30  1  6  0  0  0
  7 31  1  6  0  0  0
  4 31  1  6  0  0  0
  5 32  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]2(C)[C@@H]13)CCC(=O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-19,21-23,32-33H,8-15H2,1-7H3/t16-,17-,18+,19+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1

> <INCHI_KEY>
JFTOWADKDXNJHZ-OTEZEVKPSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       6.541  -3.504   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.139  -2.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.715  -1.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.282  -0.329   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.487   1.268   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.008   1.958   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.809   0.782   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.203  -0.760   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.649  -0.698   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.583  -1.810   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.087  -1.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.658   0.036   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.592  -1.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.162   0.403   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.904  -0.709   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.399  -0.342   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.829   1.137   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.325   1.504   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.764   2.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.268   1.882   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.798   2.993   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.293   2.626   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.723   1.148   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.217   0.787   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.497   1.669   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.490   3.209   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.936   2.302   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.837   3.353   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.449   3.756   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.225  -2.126   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.984   0.171   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.836   2.011   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.185   2.753   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.579   0.662   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.093   3.360   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   25   31                                             
CONECT    8    7    2    9                                                  
CONECT    9    8   10   24   30                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   23                                             
CONECT   13   12   14                                                       
CONECT   14   13   12   15   20                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   28   29                                             
CONECT   20   19   14   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   12   24                                                  
CONECT   24   23    9   25   27                                             
CONECT   25   24    7   26                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   19                                                            
CONECT   29   19                                                            
CONECT   30    9                                                            
CONECT   31    7    4                                                       
CONECT   32    5   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₅

Average Mass

486.6930 Da

Monoisotopic Mass

486.33452 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]2(C)[C@@H]13)CCC(=O)C5(C)C

InChI Identifier

InChI=1S/C30H46O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-19,21-23,32-33H,8-15H2,1-7H3/t16-,17-,18+,19+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1

InChI Key

JFTOWADKDXNJHZ-OTEZEVKPSA-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
Actaea cimicifuga	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
3-oxosteroid
15-hydroxysteroid
Hydroxysteroid
3-oxo-5-alpha-steroid
Oxosteroid
Ketal
Oxepane
Oxane
Tertiary alcohol
Meta-dioxolane
Cyclic alcohol
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organic oxygen 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

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

34998199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90471440

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu L, Chen JC, Li Y, Qing C, Wang YY, Nian Y, Qiu MH: Studies on the constituents of Cimicifuga foetida collected in Guizhou Province and their cytotoxic activities. Chem Pharm Bull (Tokyo). 2012;60(5):571-7. doi: 10.1248/cpb.60.571. [PubMed:22689393 ]

Showing NP-Card for Cimigenol-3-one (NP0140910)

MOL for NP0140910 (Cimigenol-3-one)

3D MOL for NP0140910 (Cimigenol-3-one)

3D SDF for NP0140910 (Cimigenol-3-one)

3D-SDF for NP0140910 (Cimigenol-3-one)

PDB for NP0140910 (Cimigenol-3-one)

3D PDB for NP0140910 (Cimigenol-3-one)

SMILES for NP0140910 (Cimigenol-3-one)

INCHI for NP0140910 (Cimigenol-3-one)

Structure for NP0140910 (Cimigenol-3-one)

3D Structure for NP0140910 (Cimigenol-3-one)