NP-MRD: Showing NP-Card for methyl 20(21)-dehydrolucidenate A (NP0005830)

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Record Information

Version

2.0

Created at

2020-12-09 02:58:41 UTC

Updated at

2021-07-15 16:53:06 UTC

NP-MRD ID

NP0005830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 20(21)-dehydrolucidenate A

Provided By

NPAtlas

Description

Methyl 20(21)-dehydrolucidenate A belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton. methyl 20(21)-dehydrolucidenate A is found in Ganoderma lucidum. methyl 20(21)-dehydrolucidenate A was first documented in 2005 (PMID: 15844948). Based on a literature review very few articles have been published on methyl 20(21)-dehydrolucidenate A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118233D          

 72 75  0  0  0  0            999 V2000
    3.0207   -1.1516   -2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -2.0728   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.4877   -2.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7616   -3.6621   -3.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6037   -3.3693   -4.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -3.1194   -4.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -3.3791   -5.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -3.1095   -6.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -1.8769   -0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7617   -2.0859    0.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1199   -1.0995    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.7884    2.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -0.7369    0.8671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0007   -2.0028    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    0.4103    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.8596    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.2233   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.0096   -1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -0.1051   -1.4737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4363   -0.5001   -0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5823    0.4662   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    1.8848    0.9749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3190    3.2729    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    1.7492    0.1591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2377    2.5846    0.7634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5241    2.0945    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    1.6824    2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    2.1845    3.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1850    3.5874    3.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    1.3305    4.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.5225    2.4212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572    1.5509    3.3039 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3321    1.1503    2.6131 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0471    2.3114    2.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.1220   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.4344   -3.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -4.1939   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -3.7282   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -4.7614   -3.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -3.0395   -3.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -2.5505   -7.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -2.6196   -6.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -4.1058   -7.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.6495   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -3.1086    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -1.8727    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -1.8748    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -2.9089    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -2.0901   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -0.8677   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    0.8325   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    1.3712   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.0317   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    0.8442    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    3.8690    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    3.2309    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    3.8468    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    2.0988   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.7104    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809    2.5318    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    3.6149    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    3.8307    4.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    3.8000    4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    4.3375    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.3156    4.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.2817    4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.7591    5.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    0.4195    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    2.5252    3.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    0.8040    4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    0.5697    3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    2.9941    3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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
 20 21  1  1  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20  9  1  0  0  0  0
 31 22  1  0  0  0  0
 20 13  1  0  0  0  0
 33 15  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  6  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  6  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  1  0  0  0
 34 72  1  0  0  0  0
M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.0207   -1.1516   -2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -2.0728   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.4877   -2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -3.6621   -3.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -3.3693   -4.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -3.1194   -4.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -3.3791   -5.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -3.1095   -6.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -1.8769   -0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7617   -2.0859    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -1.0995    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.7884    2.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -0.7369    0.8671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0007   -2.0028    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    0.4103    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.8596    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.2233   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.0096   -1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -0.1051   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363   -0.5001   -0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5823    0.4662   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    1.8848    0.9749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3190    3.2729    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    1.7492    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    2.5846    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    2.0945    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    1.6824    2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    2.1845    3.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1850    3.5874    3.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    1.3305    4.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.5225    2.4212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572    1.5509    3.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    1.1503    2.6131 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0471    2.3114    2.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.1220   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.4344   -3.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -4.1939   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -3.7282   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -4.7614   -3.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -3.0395   -3.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -2.5505   -7.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -2.6196   -6.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -4.1058   -7.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.6495   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -3.1086    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -1.8727    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -1.8748    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -2.9089    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -2.0901   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -0.8677   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    0.8325   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    1.3712   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.0317   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    0.8442    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    3.8690    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    3.2309    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    3.8468    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5132    0.7104    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809    2.5318    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    3.6149    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    3.8307    4.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    3.8000    4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    4.3375    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.3156    4.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.2817    4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.7591    5.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    0.4195    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    2.5252    3.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    0.8040    4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    0.5697    3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    2.9941    3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  1
 16 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
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 28 31  1  0
 31 32  1  0
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 33 34  1  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 35  1  0
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  4 40  1  0
  8 41  1  0
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  9 44  1  6
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 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  6
 32 69  1  0
 32 70  1  0
 33 71  1  1
 34 72  1  0
M  END


  Mrv1652306242118233D          

 72 75  0  0  0  0            999 V2000
    3.0207   -1.1516   -2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -2.0728   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.4877   -2.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7616   -3.6621   -3.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6037   -3.3693   -4.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -3.1194   -4.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -3.3791   -5.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -3.1095   -6.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -1.8769   -0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7617   -2.0859    0.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1199   -1.0995    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.7884    2.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -0.7369    0.8671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0007   -2.0028    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    0.4103    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.8596    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.2233   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.0096   -1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -0.1051   -1.4737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4363   -0.5001   -0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5823    0.4662   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    1.8848    0.9749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3190    3.2729    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    1.7492    0.1591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2377    2.5846    0.7634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5241    2.0945    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    1.6824    2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    2.1845    3.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1850    3.5874    3.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    1.3305    4.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.5225    2.4212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572    1.5509    3.3039 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3321    1.1503    2.6131 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0471    2.3114    2.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.1220   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.4344   -3.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -4.1939   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -3.7282   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -4.7614   -3.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -3.0395   -3.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -2.5505   -7.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -2.6196   -6.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -4.1058   -7.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.6495   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -3.1086    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -1.8727    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -1.8748    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -2.9089    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -2.0901   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -0.8677   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    0.8325   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    1.3712   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.0317   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    0.8442    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    3.8690    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    3.2309    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    3.8468    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    2.0988   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.7104    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809    2.5318    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    3.6149    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    3.8307    4.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    3.8000    4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    4.3375    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.3156    4.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.2817    4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.7591    5.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    0.4195    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    2.5252    3.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    0.8040    4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    0.5697    3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    2.9941    3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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
 20 21  1  1  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20  9  1  0  0  0  0
 31 22  1  0  0  0  0
 20 13  1  0  0  0  0
 33 15  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  6  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  6  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  1  0  0  0
 34 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(C(=O)C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C(=O)[C@@]23C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h16-17,19,29H,1,8-14H2,2-7H3/t16-,17+,19+,26+,27-,28+/m1/s1

> <INCHI_KEY>
WISYORQOKQXQDW-LCTKWGEDSA-N

> <FORMULA>
C28H38O6

> <MOLECULAR_WEIGHT>
470.606

> <EXACT_MASS>
470.266838944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.303525614830114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.412251972

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.855873223315303

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.514034012646725

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0113498180358818

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
128.23569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.0207   -1.1516   -2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -2.0728   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.4877   -2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -3.6621   -3.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -3.3693   -4.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -3.1194   -4.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -3.3791   -5.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -3.1095   -6.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -1.8769   -0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7617   -2.0859    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -1.0995    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.7884    2.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -0.7369    0.8671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0007   -2.0028    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    0.4103    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.8596    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.2233   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.0096   -1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -0.1051   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363   -0.5001   -0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5823    0.4662   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    1.8848    0.9749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3190    3.2729    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    1.7492    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    2.5846    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    2.0945    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    1.6824    2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    2.1845    3.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1850    3.5874    3.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    1.3305    4.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.5225    2.4212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572    1.5509    3.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    1.1503    2.6131 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0471    2.3114    2.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.1220   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.4344   -3.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -4.1939   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -3.7282   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -4.7614   -3.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -3.0395   -3.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -2.5505   -7.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -2.6196   -6.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -4.1058   -7.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.6495   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -3.1086    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -1.8727    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -1.8748    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -2.9089    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -2.0901   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -0.8677   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    0.8325   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    1.3712   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.0317   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    0.8442    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    3.8690    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    3.2309    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    3.8468    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    2.0988   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.7104    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809    2.5318    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    3.6149    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    3.8307    4.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    3.8000    4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    4.3375    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.3156    4.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.2817    4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.7591    5.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    0.4195    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    2.5252    3.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    0.8040    4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    0.5697    3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    2.9941    3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  1
 16 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 10 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  6
 32 69  1  0
 32 70  1  0
 33 71  1  1
 34 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.021  -1.152  -2.881  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.762  -2.073  -1.983  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.299  -3.488  -2.266  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.762  -3.662  -3.671  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.604  -3.369  -4.580  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.488  -3.119  -4.088  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.798  -3.379  -5.932  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.775  -3.110  -6.881  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.978  -1.877  -0.766  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.762  -2.086   0.542  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.120  -1.099   1.504  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.678  -0.788   2.543  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.856  -0.737   0.867  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.001  -2.003   0.819  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.139   0.410   1.355  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.857   0.860   0.569  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.923   0.223  -0.788  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.012  -0.010  -1.290  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.346  -0.105  -1.474  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.436  -0.500  -0.562  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.582   0.466  -0.430  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.843   1.885   0.975  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.319   3.273   0.796  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.098   1.749   0.159  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.238   2.585   0.763  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.524   2.095   2.145  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.585   1.682   2.478  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.312   2.184   3.051  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.185   3.587   3.499  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.700   1.331   4.278  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.164   1.523   2.421  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.957   1.551   3.304  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.332   1.150   2.613  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.047   2.311   2.366  0.00  0.00           O+0
HETATM   35  H   UNK     0       2.688  -0.122  -2.794  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.610  -1.434  -3.773  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.453  -4.194  -2.068  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.139  -3.728  -1.577  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.032  -4.761  -3.779  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.608  -3.039  -3.930  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.205  -2.551  -7.746  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.944  -2.620  -6.370  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.411  -4.106  -7.266  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.159  -2.650  -0.819  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.607  -3.109   0.920  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.814  -1.873   0.363  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.781  -1.875   1.636  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.539  -2.909   1.096  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.593  -2.090  -0.105  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.202  -0.868  -2.283  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.708   0.833  -2.017  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.405   1.371  -1.050  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.586   0.032  -0.617  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.640   0.844   0.628  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.972   3.869   0.080  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.351   3.231   0.246  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.164   3.847   1.716  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.998   2.099  -0.870  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.513   0.710   0.184  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.081   2.532   0.078  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.846   3.615   0.844  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.348   3.831   4.160  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.111   3.800   4.131  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.262   4.338   2.666  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.787   1.316   4.424  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.288   0.282   4.130  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.182   1.759   5.153  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.454   0.420   2.342  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.859   2.525   3.855  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.160   0.804   4.140  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.926   0.570   3.356  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.005   2.994   3.066  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7   41   42   43                                             
CONECT    9    2   10   20   44                                             
CONECT   10    9   11   45   46                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   20                                             
CONECT   14   13   47   48   49                                             
CONECT   15   13   16   33                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   50   51                                             
CONECT   20   19   21    9   13                                             
CONECT   21   20   52   53   54                                             
CONECT   22   16   23   24   31                                             
CONECT   23   22   55   56   57                                             
CONECT   24   22   25   58   59                                             
CONECT   25   24   26   60   61                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28   62   63   64                                             
CONECT   30   28   65   66   67                                             
CONECT   31   28   32   22   68                                             
CONECT   32   31   33   69   70                                             
CONECT   33   32   34   15   71                                             
CONECT   34   33   72                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
    3.0207   -1.1516   -2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -2.0728   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.4877   -2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -3.6621   -3.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -3.3693   -4.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -3.1194   -4.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -3.3791   -5.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -3.1095   -6.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -1.8769   -0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7617   -2.0859    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -1.0995    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.7884    2.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -0.7369    0.8671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0007   -2.0028    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    0.4103    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.8596    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.2233   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.0096   -1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -0.1051   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363   -0.5001   -0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5823    0.4662   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    1.8848    0.9749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3190    3.2729    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    1.7492    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    2.5846    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    2.0945    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    1.6824    2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    2.1845    3.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1850    3.5874    3.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    1.3305    4.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.5225    2.4212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572    1.5509    3.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    1.1503    2.6131 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0471    2.3114    2.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.1220   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.4344   -3.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -4.1939   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -3.7282   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -4.7614   -3.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -3.0395   -3.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -2.5505   -7.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -2.6196   -6.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -4.1058   -7.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.6495   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -3.1086    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -1.8727    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -1.8748    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -2.9089    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -2.0901   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -0.8677   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    0.8325   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    1.3712   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.0317   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    0.8442    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    3.8690    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    3.2309    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    3.8468    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    2.0988   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.7104    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809    2.5318    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    3.6149    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    3.8307    4.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    3.8000    4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    4.3375    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.3156    4.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.2817    4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.7591    5.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    0.4195    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    2.5252    3.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    0.8040    4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    0.5697    3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    2.9941    3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  1
 16 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 10 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  6
 32 69  1  0
 32 70  1  0
 33 71  1  1
 34 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 20(21)-dehydrolucidenic acid a	Generator
Methyl 4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]pent-4-enoic acid	Generator

Chemical Formula

C₂₈H₃₈O₆

Average Mass

470.6060 Da

Monoisotopic Mass

470.26684 Da

IUPAC Name

methyl 4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoate

Traditional Name

methyl 4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(=C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O

InChI Identifier

InChI=1S/C28H38O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h16-17,19,29H,1,8-14H2,2-7H3/t16-,17+,19+,26+,27-,28+/m1/s1

InChI Key

WISYORQOKQXQDW-LCTKWGEDSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma lucidum	NPAtlas	15844948

Species Where Detected

Species Name	Source	Reference
Ganoderma ludicum	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

11-oxosteroids

Alternative Parents

Substituents

3-oxosteroid
14-alpha-methylsteroid
Hydroxysteroid
11-oxosteroid
3-oxo-5-alpha-steroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Fatty acid ester
Cyclohexenone
Fatty acid methyl ester
Fatty acyl
Methyl ester
Carboxylic acid ester
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	3.19	ALOGPS
logP	3.41	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.24 m³·mol⁻¹	ChemAxon
Polarizability	52.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017149

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042734

Chemspider ID

9330749

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11155641

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Akihisa T, Tagata M, Ukiya M, Tokuda H, Suzuki T, Kimura Y: Oxygenated lanostane-type triterpenoids from the fungus ganodermalucidum. J Nat Prod. 2005 Apr;68(4):559-63. doi: 10.1021/np040230h. [PubMed:15844948 ]

Showing NP-Card for methyl 20(21)-dehydrolucidenate A (NP0005830)

MOL for NP0005830 (methyl 20(21)-dehydrolucidenate A)

3D MOL for NP0005830 (methyl 20(21)-dehydrolucidenate A)

3D SDF for NP0005830 (methyl 20(21)-dehydrolucidenate A)

3D-SDF for NP0005830 (methyl 20(21)-dehydrolucidenate A)

PDB for NP0005830 (methyl 20(21)-dehydrolucidenate A)

3D PDB for NP0005830 (methyl 20(21)-dehydrolucidenate A)

SMILES for NP0005830 (methyl 20(21)-dehydrolucidenate A)

INCHI for NP0005830 (methyl 20(21)-dehydrolucidenate A)

Structure for NP0005830 (methyl 20(21)-dehydrolucidenate A)

3D Structure for NP0005830 (methyl 20(21)-dehydrolucidenate A)