NP-MRD: Showing NP-Card for Inonotusol G (NP0012354)

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Record Information

Version

1.0

Created at

2021-01-05 21:45:55 UTC

Updated at

2021-07-15 17:11:32 UTC

NP-MRD ID

NP0012354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Inonotusol G

Provided By

NPAtlas

Description

Inonotusol G belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Inonotusol G is found in Inonotus obliquus. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on Inonotusol G (PMID: 24359303) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121593D          

 81 84  0  0  0  0            999 V2000
    8.2188    1.8609    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    0.7377    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5030    0.2281   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -0.0089    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -1.0696   -0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.4854    0.6726 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5852   -0.4676    0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5374   -0.4995   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923    0.1230    0.8900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4906    0.2018    2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.4904    0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9472   -1.9886    0.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4648   -2.2891    0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0572   -0.9744   -0.1993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3013   -0.8595   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -0.7691   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.4592    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    1.6331    0.2637 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3732    1.3645    0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7470   -0.0091    0.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2412   -0.3260    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    0.6249    0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9447    0.3228    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    2.0100   -0.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3342    2.1341   -0.2939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0784    0.9176   -0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7482    0.2637    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2449   -0.0230   -1.5646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1268    0.6461   -2.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -1.2760   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -0.3404   -0.9985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7463   -1.7532   -0.5332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3959   -1.9711    0.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3058    2.2572    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.4244    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600   -0.2521    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    1.0319   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3127   -0.5804   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    0.6317    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565    1.4923    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.4713    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    0.2352   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    1.1929    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254    1.1542    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.0375    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282   -0.5963    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4244   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -2.2830    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -2.5672   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -3.0429   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -2.6488    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6651   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -1.1214   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    0.1260   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    2.4030   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    2.1504    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    2.1122    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.6534   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -1.2541    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    0.5523    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.5505    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215    1.1345    1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    0.3067    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -0.6208    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    2.3395   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    2.7029    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866    3.0328   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    2.4287    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    1.2725   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985   -0.3623   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    0.1329   -3.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    1.7007   -2.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    0.5872   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0333   -0.9546   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591   -1.8516   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -1.8860   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -0.2301   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.3987   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -2.1017    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -2.8103   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -2.3168    1.1402 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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 17 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  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  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
 20 11  1  0  0  0  0
 31 22  1  0  0  0  0
 20 14  1  0  0  0  0
 33 16  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  1  0  0  0
  8 42  1  0  0  0  0
  9 43  1  6  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  6  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
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 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  6  0  0  0
 27 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
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 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    8.2188    1.8609    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    0.7377    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5030    0.2281   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -0.0089    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -1.0696   -0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.4854    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -0.4676    0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5374   -0.4995   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923    0.1230    0.8900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4906    0.2018    2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.4904    0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9472   -1.9886    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -2.2891    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -0.9744   -0.1993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3013   -0.8595   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -0.7691   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.4592    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    1.6331    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    1.3645    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -0.0091    0.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2412   -0.3260    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    0.6249    0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9447    0.3228    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    2.0100   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    2.1341   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784    0.9176   -0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.1268    0.6461   -2.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -1.2760   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7463   -1.7532   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -1.9711    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058    2.2572    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.4244    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600   -0.2521    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    1.0319   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3127   -0.5804   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    0.6317    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565    1.4923    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.4713    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    0.2352   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    1.1929    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6202    0.0375    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282   -0.5963    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4244   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -2.2830    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -2.5672   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -3.0429   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0300   -1.6651   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8207    1.6534   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -1.2541    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    0.5523    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.5505    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215    1.1345    1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    0.3067    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -0.6208    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    2.3395   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    2.7029    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866    3.0328   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    2.4287    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    1.2725   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985   -0.3623   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    0.1329   -3.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    1.7007   -2.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    0.5872   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0333   -0.9546   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591   -1.8516   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -1.8860   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -0.2301   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.3987   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -2.1017    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -2.8103   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -2.3168    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 20 11  1  0
 31 22  1  0
 20 14  1  0
 33 16  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  9 43  1  6
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  6
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  6
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  6
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END


  Mrv1652307012121593D          

 81 84  0  0  0  0            999 V2000
    8.2188    1.8609    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    0.7377    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5030    0.2281   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -0.0089    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -1.0696   -0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.4854    0.6726 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5852   -0.4676    0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5374   -0.4995   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923    0.1230    0.8900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4906    0.2018    2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.4904    0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9472   -1.9886    0.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4648   -2.2891    0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0572   -0.9744   -0.1993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3013   -0.8595   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -0.7691   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.4592    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    1.6331    0.2637 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3732    1.3645    0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7470   -0.0091    0.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2412   -0.3260    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    0.6249    0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9447    0.3228    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    2.0100   -0.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3342    2.1341   -0.2939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0784    0.9176   -0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7482    0.2637    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2449   -0.0230   -1.5646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1268    0.6461   -2.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -1.2760   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -0.3404   -0.9985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7463   -1.7532   -0.5332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3959   -1.9711    0.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3058    2.2572    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.4244    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600   -0.2521    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    1.0319   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3127   -0.5804   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    0.6317    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565    1.4923    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.4713    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    0.2352   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    1.1929    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254    1.1542    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.0375    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282   -0.5963    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4244   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -2.2830    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -2.5672   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -3.0429   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -2.6488    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6651   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -1.1214   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    0.1260   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    2.4030   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    2.1504    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    2.1122    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.6534   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -1.2541    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    0.5523    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.5505    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215    1.1345    1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    0.3067    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -0.6208    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    2.3395   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    2.7029    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866    3.0328   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    2.4287    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    1.2725   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985   -0.3623   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    0.1329   -3.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    1.7007   -2.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    0.5872   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0333   -0.9546   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591   -1.8516   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -1.8860   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -0.2301   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.3987   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -2.1017    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -2.8103   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -2.3168    1.1402 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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 17 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  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  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
 20 11  1  0  0  0  0
 31 22  1  0  0  0  0
 20 14  1  0  0  0  0
 33 16  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  1  0  0  0
  8 42  1  0  0  0  0
  9 43  1  6  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  6  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  6  0  0  0
 27 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  6  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C(=O)C(=C([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18(2)23(31)17-24(32)19(3)20-11-15-30(8)22-9-10-25-27(4,5)26(33)13-14-28(25,6)21(22)12-16-29(20,30)7/h19-20,24-26,32-33H,1,9-17H2,2-8H3/t19-,20-,24+,25+,26+,28-,29-,30+/m1/s1

> <INCHI_KEY>
NRZPHWXZFDFOQN-UEYCSXIMSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.967000643525424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R)-5-hydroxy-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-1-en-3-one

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.944465493000002

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.212555277504055

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.75523715702656

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069233427064478

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
135.6039

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R)-5-hydroxy-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-1-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    8.2188    1.8609    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    0.7377    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5030    0.2281   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -0.0089    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -1.0696   -0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.4854    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -0.4676    0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5374   -0.4995   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923    0.1230    0.8900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4906    0.2018    2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.4904    0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9472   -1.9886    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -2.2891    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -0.9744   -0.1993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3013   -0.8595   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -0.7691   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.4592    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    1.6331    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    1.3645    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -0.0091    0.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2412   -0.3260    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    0.6249    0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9447    0.3228    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    2.0100   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    2.1341   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784    0.9176   -0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7482    0.2637    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2449   -0.0230   -1.5646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1268    0.6461   -2.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -1.2760   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -0.3404   -0.9985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7463   -1.7532   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -1.9711    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058    2.2572    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.4244    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600   -0.2521    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    1.0319   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3127   -0.5804   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    0.6317    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565    1.4923    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.4713    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    0.2352   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    1.1929    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254    1.1542    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.0375    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282   -0.5963    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4244   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -2.2830    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -2.5672   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -3.0429   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -2.6488    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6651   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -1.1214   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    0.1260   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    2.4030   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    2.1504    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    2.1122    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.6534   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -1.2541    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    0.5523    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.5505    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215    1.1345    1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    0.3067    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -0.6208    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    2.3395   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    2.7029    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866    3.0328   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    2.4287    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    1.2725   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985   -0.3623   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    0.1329   -3.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    1.7007   -2.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    0.5872   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0333   -0.9546   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591   -1.8516   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -1.8860   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -0.2301   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.3987   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -2.1017    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -2.8103   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -2.3168    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 20 11  1  0
 31 22  1  0
 20 14  1  0
 33 16  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  9 43  1  6
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  6
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  6
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  6
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.219   1.861   1.044  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.231   0.738   0.346  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.503   0.228  -0.215  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.013  -0.009   0.118  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.060  -1.070  -0.549  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.731   0.485   0.673  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.585  -0.468   0.300  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.537  -0.500  -1.080  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.292   0.123   0.890  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.491   0.202   2.359  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.086  -0.490   0.355  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.947  -1.989   0.590  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.465  -2.289   0.316  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.057  -0.974  -0.199  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.301  -0.860  -1.638  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.504  -0.769  -0.002  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.958   0.459   0.106  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.096   1.633   0.264  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.373   1.365   0.300  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.747  -0.009   0.704  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.241  -0.326   2.091  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.429   0.625   0.062  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.945   0.323   1.442  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.850   2.010  -0.316  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.334   2.134  -0.294  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.078   0.918  -0.729  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.748   0.264   0.308  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.245  -0.023  -1.565  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.127   0.646  -2.942  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.086  -1.276  -1.791  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.909  -0.340  -0.999  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.746  -1.753  -0.533  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.396  -1.971   0.066  0.00  0.00           C+0
HETATM   34  H   UNK     0       7.306   2.257   1.466  0.00  0.00           H+0
HETATM   35  H   UNK     0       9.125   2.424   1.219  0.00  0.00           H+0
HETATM   36  H   UNK     0      10.060  -0.252   0.623  0.00  0.00           H+0
HETATM   37  H   UNK     0      10.157   1.032  -0.611  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.313  -0.580  -0.951  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.784   0.632   1.778  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.556   1.492   0.244  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.791  -1.471   0.710  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.972   0.235  -1.453  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.340   1.193   0.527  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.025   1.154   2.659  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.620   0.038   2.990  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.228  -0.596   2.682  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.143  -0.424  -0.780  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.185  -2.283   1.614  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.507  -2.567  -0.180  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.327  -3.043  -0.462  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.053  -2.649   1.221  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.030  -1.665  -1.952  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.630  -1.121  -2.226  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.599   0.126  -1.992  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.330   2.403  -0.532  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.447   2.150   1.208  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.807   2.112   1.030  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.821   1.653  -0.671  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.674  -1.254   2.516  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.301   0.552   2.774  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.871  -0.551   2.070  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.622   1.135   1.813  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.113   0.307   2.209  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.467  -0.621   1.555  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.449   2.340  -1.293  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.442   2.703   0.469  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.587   3.033  -0.934  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.745   2.429   0.717  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.904   1.272  -1.417  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.399  -0.362  -0.041  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.694   0.133  -3.714  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.401   1.701  -2.915  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.044   0.587  -3.253  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.033  -0.955  -2.301  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.259  -1.852  -0.886  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.539  -1.886  -2.545  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.168  -0.230  -1.851  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.893  -2.399  -1.452  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.532  -2.102   0.166  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.909  -2.810  -0.472  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.457  -2.317   1.140  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   39   40                                             
CONECT    7    6    8    9   41                                             
CONECT    8    7   42                                                       
CONECT    9    7   10   11   43                                             
CONECT   10    9   44   45   46                                             
CONECT   11    9   12   20   47                                             
CONECT   12   11   13   48   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   13   15   16   20                                             
CONECT   15   14   52   53   54                                             
CONECT   16   14   17   33                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   55   56                                             
CONECT   19   18   20   57   58                                             
CONECT   20   19   21   11   14                                             
CONECT   21   20   59   60   61                                             
CONECT   22   17   23   24   31                                             
CONECT   23   22   62   63   64                                             
CONECT   24   22   25   65   66                                             
CONECT   25   24   26   67   68                                             
CONECT   26   25   27   28   69                                             
CONECT   27   26   70                                                       
CONECT   28   26   29   30   31                                             
CONECT   29   28   71   72   73                                             
CONECT   30   28   74   75   76                                             
CONECT   31   28   32   22   77                                             
CONECT   32   31   33   78   79                                             
CONECT   33   32   16   80   81                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
    8.2188    1.8609    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    0.7377    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5030    0.2281   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -0.0089    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -1.0696   -0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.4854    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -0.4676    0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5374   -0.4995   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923    0.1230    0.8900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4906    0.2018    2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.4904    0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9472   -1.9886    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -2.2891    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -0.9744   -0.1993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3013   -0.8595   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -0.7691   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.4592    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    1.6331    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    1.3645    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -0.0091    0.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2412   -0.3260    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    0.6249    0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9447    0.3228    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    2.0100   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    2.1341   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784    0.9176   -0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7482    0.2637    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2449   -0.0230   -1.5646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1268    0.6461   -2.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -1.2760   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -0.3404   -0.9985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7463   -1.7532   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -1.9711    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058    2.2572    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.4244    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600   -0.2521    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    1.0319   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3127   -0.5804   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5565    1.4923    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.4713    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    0.2352   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    1.1929    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2282   -0.5963    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4244   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -2.2830    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -2.5672   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -3.0429   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -2.6488    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6651   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -1.1214   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    0.1260   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    2.4030   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    2.1504    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    2.1122    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.6534   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -1.2541    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    0.5523    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.5505    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215    1.1345    1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    0.3067    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -0.6208    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    2.3395   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    2.7029    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866    3.0328   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    2.4287    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    1.2725   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985   -0.3623   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    0.1329   -3.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    1.7007   -2.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    0.5872   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0333   -0.9546   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591   -1.8516   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -1.8860   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -0.2301   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.3987   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -2.1017    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -2.8103   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -2.3168    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
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 33 81  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3beta,22-Dihydroxy-5alpha-lanosta-8,25-dien-24-one	MeSH

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7110 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

(5S,6R)-5-hydroxy-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-1-en-3-one

Traditional Name

(5S,6R)-5-hydroxy-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-1-en-3-one

CAS Registry Number

Not Available

SMILES

CC(C(O)CC(=O)C(C)=C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C30H48O3/c1-18(2)23(31)17-24(32)19(3)20-11-15-30(8)22-9-10-25-27(4,5)26(33)13-14-28(25,6)21(22)12-16-29(20,30)7/h19-20,24-26,32-33H,1,9-17H2,2-8H3/t19?,20-,24?,25+,26+,28-,29-,30+/m1/s1

InChI Key

NRZPHWXZFDFOQN-UEYCSXIMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Inonotus obliquus	NPAtlas	24359303

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
24-oxosteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Bile acid, alcohol, or derivatives
14-alpha-methylsteroid
3-beta-hydroxysteroid
Oxosteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
B'-hydroxy-alpha,beta-unsaturated-ketone
Alpha-branched alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Alpha,beta-unsaturated ketone
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	5.51	ALOGPS
logP	5.94	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.76	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.6 m³·mol⁻¹	ChemAxon
Polarizability	55.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003749

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73891058

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu C, Zhao C, Pan HH, Kang J, Yu XT, Wang HQ, Li BM, Xie YZ, Chen RY: Chemical constituents from Inonotus obliquus and their biological activities. J Nat Prod. 2014 Jan 24;77(1):35-41. doi: 10.1021/np400552w. Epub 2013 Dec 20. [PubMed:24359303 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]
Rossouw HM, Nagel SE, Pillay TS: Comparability of 11 different equations for estimating LDL cholesterol on different analysers. Clin Chem Lab Med. 2021 Aug 11. pii: cclm-2021-0747. doi: 10.1515/cclm-2021-0747. [PubMed:34384146 ]
Winkel P, Hilden J, Jakobsen JC, Lindschou J, Jensen GB, Kjoller E, Sajadieh A, Kastrup J, Kolmos HJ, Larsson A, Arnlov J, Bjerre M, Gluud C: A screening method to spot biomarkers that may warn of serious events in a chronic disease - illustrated by cardiological CLARICOR trial data. Clin Chem Lab Med. 2021 Aug 12. pii: cclm-2021-0333. doi: 10.1515/cclm-2021-0333. [PubMed:34384145 ]
Lombardi Y, Hiesse C, Ridel C, Touzot M: From combined heart-kidney to kidney transplantation program: what nephrologists should know about dilated cardiomyopathy. Transpl Int. 2021 Aug;34(8):1573-1575. doi: 10.1111/tri.13948. [PubMed:34384144 ]
Kennedy LJ, Cukier S, Khoury L, Steeves D: 'You drink at home so they can go to work safely': A case study exploring alcohol marketing during the COVID-19 pandemic. Drug Alcohol Rev. 2021 Aug 12. doi: 10.1111/dar.13374. [PubMed:34384143 ]

Showing NP-Card for Inonotusol G (NP0012354)

MOL for NP0012354 (Inonotusol G)

3D MOL for NP0012354 (Inonotusol G)

3D SDF for NP0012354 (Inonotusol G)

3D-SDF for NP0012354 (Inonotusol G)

PDB for NP0012354 (Inonotusol G)

3D PDB for NP0012354 (Inonotusol G)

SMILES for NP0012354 (Inonotusol G)

INCHI for NP0012354 (Inonotusol G)

Structure for NP0012354 (Inonotusol G)

3D Structure for NP0012354 (Inonotusol G)