NP-MRD: Showing NP-Card for 29-hydroxyfriedelin (NP0030402)

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Record Information

Version

1.0

Created at

2021-06-19 21:46:09 UTC

Updated at

2021-06-29 23:58:20 UTC

NP-MRD ID

NP0030402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-hydroxyfriedelin

Provided By

JEOL Database JEOL Logo

Description

29-Hydroxyfriedelan-3-one is also known as friedelane-3-one-29-ol. 29-Hydroxyfriedelan-3-one is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 29-hydroxyfriedelin is found in Celastrus hypoleucus, Celastrus vulcanicola, Crossopetalum gaumeri, Euonymus alatus, Lydenburgia cassinoides, Gymnosporia diversifolia, Microtropis triflora, Monteverdia ilicifolia, Maytenus obtusifolia, Salacia chinensis, Salacia petenensis, Salacia reticulata and Semialarium mexicanum. It was first documented in 2001 (PMID: 11270725). Based on a literature review a small amount of articles have been published on 29-hydroxyfriedelan-3-one (PMID: 17972583) (PMID: 33108694).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123463D          

 82 86  0  0  0  0            999 V2000
   -3.1819    6.6900    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    6.1851    0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0596    7.3403   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    8.5006   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    6.9674   -1.6363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1173    6.1248   -1.3534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4435    4.9137   -0.4464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7083    3.8208   -0.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0014    4.4302    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    3.3238   -1.7786 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8666    2.0080   -1.8328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1805    0.8222   -1.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1523    0.5632   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.4857   -1.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5177   -0.9954   -2.5514 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8336   -2.2386   -3.1969 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8588   -2.8760   -4.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -1.8978   -4.0296 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7977   -0.8479   -4.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -3.3021   -2.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8003   -2.7198   -0.9066 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6669   -1.6620   -0.1784 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9687   -2.3804    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -1.2285    1.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1671    0.1017    1.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9459    1.2609    0.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2691    1.4452    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    2.6114    0.4746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3363    3.0800    1.8760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4391    4.1386    1.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0710    5.3834    0.9280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1330    6.2825    1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137    7.1612    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0608    5.5260    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6497    6.7604   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    5.7957   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    4.3909   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750    4.3094    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    3.9859   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9975    1.7723   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8837    1.3662   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3885   -1.1862   -5.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3452   -3.8759   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -2.3125   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -3.5558   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -2.7006   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -3.2657    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -1.7168    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -2.0121    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -1.1834    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.3433    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.0368    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    0.5161    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    2.1174    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    1.8285    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    2.3603   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    2.2491    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    3.4602    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    3.6587    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7752    5.7711    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 14 22  1  0  0  0  0
 31 30  1  0  0  0  0
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 28 29  1  0  0  0  0
  8 28  1  0  0  0  0
  2 31  1  0  0  0  0
  7  6  1  0  0  0  0
 14 15  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 16  1  0  0  0  0
 16 15  1  0  0  0  0
  7 31  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  1  0  0  0
  8 10  1  0  0  0  0
 16 18  1  6  0  0  0
 28 26  1  0  0  0  0
  3  4  2  0  0  0  0
 11 10  1  0  0  0  0
 31 32  1  1  0  0  0
 12 26  1  0  0  0  0
  8  9  1  1  0  0  0
  5  3  1  0  0  0  0
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 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  6  0  0  0
  3  2  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  2 36  1  6  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  6  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 29 76  1  0  0  0  0
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  1 33  1  0  0  0  0
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  1 35  1  0  0  0  0
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 17 57  1  0  0  0  0
 19 60  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -3.1819    6.6900    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    6.1851    0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0596    7.3403   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    8.5006   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    6.9674   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    6.1248   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    4.9137   -0.4464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7083    3.8208   -0.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0014    4.4302    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    3.3238   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    2.0080   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    0.8222   -1.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1523    0.5632   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.4857   -1.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5177   -0.9954   -2.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -2.2386   -3.1969 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1137    7.1612    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7809   -4.0440   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -3.8759   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -2.3125   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -3.5558   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -2.7006   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -3.2657    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -1.7168    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -2.0121    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -1.1834    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.3433    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.0368    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    0.5161    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    2.1174    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    1.8285    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    2.3603   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    2.2491    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    3.4602    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    3.6587    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    4.4355    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    6.6004    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    7.1908    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    5.7711    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 14 22  1  0
 31 30  1  0
 30 29  1  0
 28 29  1  0
  8 28  1  0
  2 31  1  0
  7  6  1  0
 14 15  1  0
 22 21  1  0
 21 20  1  0
 20 16  1  0
 16 15  1  0
  7 31  1  0
  2  1  1  0
 22 23  1  1
  8 10  1  0
 16 18  1  6
 28 26  1  0
  3  4  2  0
 11 10  1  0
 31 32  1  1
 12 26  1  0
  8  9  1  1
  5  3  1  0
 26 27  1  1
 11 12  1  0
  5  6  1  0
 12 13  1  6
  3  2  1  0
 16 17  1  0
  7  8  1  0
 18 19  1  0
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 30 78  1  0
 30 79  1  0
 29 76  1  0
 29 77  1  0
 28 75  1  6
 11 47  1  0
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 25 70  1  0
 25 71  1  0
 24 68  1  0
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 14 52  1  1
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 15 53  1  0
 15 54  1  0
  1 33  1  0
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 23 65  1  0
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 18 58  1  0
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  9 42  1  0
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 27 72  1  0
 27 73  1  0
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 13 49  1  0
 13 50  1  0
 13 51  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 19 60  1  0
M  END


  Mrv1652306192123463D          

 82 86  0  0  0  0            999 V2000
   -3.1819    6.6900    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    6.1851    0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0596    7.3403   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    8.5006   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    6.9674   -1.6363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1173    6.1248   -1.3534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4435    4.9137   -0.4464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7083    3.8208   -0.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0014    4.4302    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    3.3238   -1.7786 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8666    2.0080   -1.8328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1805    0.8222   -1.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1523    0.5632   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.4857   -1.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5177   -0.9954   -2.5514 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8336   -2.2386   -3.1969 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8588   -2.8760   -4.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -1.8978   -4.0296 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7977   -0.8479   -4.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -3.3021   -2.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8003   -2.7198   -0.9066 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6669   -1.6620   -0.1784 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9687   -2.3804    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -1.2285    1.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1671    0.1017    1.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9459    1.2609    0.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2691    1.4452    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    2.6114    0.4746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3363    3.0800    1.8760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4391    4.1386    1.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0710    5.3834    0.9280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1330    6.2825    1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137    7.1612    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    7.4464    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    5.8750    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    5.5260    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    7.8809   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    6.4206   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    6.7604   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    5.7957   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    4.3909   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750    4.3094    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    3.9859   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    5.4970    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    4.0855   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    3.2106   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    2.1642   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    1.7723   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -0.3435   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.4899   -2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    1.3662   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399   -0.1148   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -1.2559   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.1762   -3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -2.1567   -4.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462   -3.2349   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -3.7345   -4.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   -1.6122   -3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -2.7730   -4.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -1.1862   -5.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -4.0440   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -3.8759   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -2.3125   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -3.5558   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -2.7006   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -3.2657    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -1.7168    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -2.0121    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -1.1834    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.3433    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.0368    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    0.5161    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    2.1174    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    1.8285    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    2.3603   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    2.2491    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    3.4602    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    3.6587    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    4.4355    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    6.6004    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    7.1908    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    5.7711    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
 26 25  1  0  0  0  0
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 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 28 29  1  0  0  0  0
  8 28  1  0  0  0  0
  2 31  1  0  0  0  0
  7  6  1  0  0  0  0
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 21 20  1  0  0  0  0
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 16 15  1  0  0  0  0
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  2  1  1  0  0  0  0
 22 23  1  1  0  0  0
  8 10  1  0  0  0  0
 16 18  1  6  0  0  0
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  3  4  2  0  0  0  0
 11 10  1  0  0  0  0
 31 32  1  1  0  0  0
 12 26  1  0  0  0  0
  8  9  1  1  0  0  0
  5  3  1  0  0  0  0
 26 27  1  1  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  6  0  0  0
  3  2  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  1  0  0  0  0
  5 37  1  0  0  0  0
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  2 36  1  6  0  0  0
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 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 28 75  1  6  0  0  0
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 10 46  1  0  0  0  0
 25 70  1  0  0  0  0
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 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 14 52  1  1  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 19 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@@]5([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
NAOCHKKFDYTOII-MGIZKUGISA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
54.323148775158316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,4aS,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-docosahydropicen-3-one

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
6.835509682666665

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21976030475437

> <JCHEM_PKA_STRONGEST_BASIC>
-1.390476433632955

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
131.9838

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,4aS,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-tetradecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -3.1819    6.6900    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    6.1851    0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0596    7.3403   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    8.5006   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    6.9674   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    6.1248   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    4.9137   -0.4464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7083    3.8208   -0.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0014    4.4302    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    3.3238   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    2.0080   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    0.8222   -1.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1523    0.5632   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.4857   -1.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5177   -0.9954   -2.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -2.2386   -3.1969 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8588   -2.8760   -4.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2691    1.4452    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    2.6114    0.4746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3363    3.0800    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    4.1386    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    5.3834    0.9280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1330    6.2825    1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137    7.1612    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    7.4464    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    5.8750    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    5.5260    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    7.8809   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    6.4206   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    6.7604   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    5.7957   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    4.3909   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750    4.3094    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    3.9859   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    5.4970    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    4.0855   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    3.2106   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    2.1642   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    1.7723   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -0.3435   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.4899   -2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    1.3662   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399   -0.1148   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -1.2559   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.1762   -3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -2.1567   -4.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462   -3.2349   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -3.7345   -4.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   -1.6122   -3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -2.7730   -4.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -1.1862   -5.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -4.0440   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -3.8759   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -2.3125   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -3.5558   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -2.7006   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -3.2657    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -1.7168    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -2.0121    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -1.1834    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.3433    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.0368    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    0.5161    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    2.1174    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    1.8285    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    2.3603   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    2.2491    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    3.4602    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    3.6587    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    4.4355    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    6.6004    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    7.1908    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    5.7711    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 14 22  1  0
 31 30  1  0
 30 29  1  0
 28 29  1  0
  8 28  1  0
  2 31  1  0
  7  6  1  0
 14 15  1  0
 22 21  1  0
 21 20  1  0
 20 16  1  0
 16 15  1  0
  7 31  1  0
  2  1  1  0
 22 23  1  1
  8 10  1  0
 16 18  1  6
 28 26  1  0
  3  4  2  0
 11 10  1  0
 31 32  1  1
 12 26  1  0
  8  9  1  1
  5  3  1  0
 26 27  1  1
 11 12  1  0
  5  6  1  0
 12 13  1  6
  3  2  1  0
 16 17  1  0
  7  8  1  0
 18 19  1  0
  5 37  1  0
  5 38  1  0
  2 36  1  6
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  6 40  1  0
  7 41  1  6
 30 78  1  0
 30 79  1  0
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 15 53  1  0
 15 54  1  0
  1 33  1  0
  1 34  1  0
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 18 58  1  0
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 32 80  1  0
 32 81  1  0
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  9 42  1  0
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 17 56  1  0
 17 57  1  0
 19 60  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.182   6.690   1.799  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.383   6.185   0.593  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.060   7.340  -0.356  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.408   8.501  -0.142  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.355   6.967  -1.636  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.117   6.125  -1.353  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.444   4.914  -0.446  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.708   3.821  -0.349  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001   4.430   0.250  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.072   3.324  -1.779  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.867   2.008  -1.833  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.181   0.822  -1.090  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.152   0.563  -1.840  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.086  -0.486  -1.135  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.518  -0.995  -2.551  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.834  -2.239  -3.197  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.859  -2.876  -4.173  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.573  -1.898  -4.030  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.798  -0.848  -4.961  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.459  -3.302  -2.152  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.800  -2.720  -0.907  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.667  -1.662  -0.178  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.969  -2.380   0.300  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.921  -1.228   1.119  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.167   0.102   1.105  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.946   1.261   0.427  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.269   1.445   1.226  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.111   2.611   0.475  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.336   3.080   1.876  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.439   4.139   1.775  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.071   5.383   0.928  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.133   6.282   1.770  0.00  0.00           C+0
HETATM   33  H   UNK     0      -4.114   7.161   1.464  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.636   7.446   2.370  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.459   5.875   2.472  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.061   5.526   0.031  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.068   7.881  -2.168  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.064   6.421  -2.267  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.650   6.760  -0.901  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.281   5.796  -2.318  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.262   4.391  -0.969  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.075   4.309   1.331  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.908   3.986  -0.172  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.096   5.497   0.032  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.665   4.085  -2.301  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.159   3.211  -2.376  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.880   2.164  -1.450  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.998   1.772  -2.895  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.657  -0.344  -1.512  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.023   0.490  -2.915  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.884   1.366  -1.733  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.040  -0.115  -0.729  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.581  -1.256  -2.434  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.540  -0.176  -3.274  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.202  -2.157  -4.925  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.746  -3.235  -3.639  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.426  -3.735  -4.699  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.267  -1.612  -3.395  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.230  -2.773  -4.596  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.389  -1.186  -5.654  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.781  -4.044  -2.595  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.345  -3.876  -1.857  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.181  -2.313  -1.163  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.592  -3.556  -0.225  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.605  -2.701  -0.530  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.732  -3.266   0.902  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.582  -1.717   0.921  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.216  -2.012   1.429  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.632  -1.183   1.955  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.045   0.343   2.153  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.815  -0.037   0.640  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.825   0.516   1.365  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.974   2.117   0.741  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.075   1.829   2.232  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.841   2.360  -0.011  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.758   2.249   2.448  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.499   3.460   2.470  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.329   3.659   1.344  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.720   4.436   2.793  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.617   6.600   2.700  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.165   7.191   1.239  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.775   5.771   2.085  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2   31    1    3   36                                             
CONECT    3    4    5    2                                                  
CONECT    4    3                                                            
CONECT    5    3    6   37   38                                             
CONECT    6    7    5   39   40                                             
CONECT    7    6   31    8   41                                             
CONECT    8   28   10    9    7                                             
CONECT    9    8   42   43   44                                             
CONECT   10    8   11   45   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   14   26   11   13                                             
CONECT   13   12   49   50   51                                             
CONECT   14   12   22   15   52                                             
CONECT   15   14   16   53   54                                             
CONECT   16   20   15   18   17                                             
CONECT   17   16   55   56   57                                             
CONECT   18   16   19   58   59                                             
CONECT   19   18   60                                                       
CONECT   20   21   16   61   62                                             
CONECT   21   22   20   63   64                                             
CONECT   22   24   14   21   23                                             
CONECT   23   22   65   66   67                                             
CONECT   24   25   22   68   69                                             
CONECT   25   26   24   70   71                                             
CONECT   26   25   28   12   27                                             
CONECT   27   26   72   73   74                                             
CONECT   28   29    8   26   75                                             
CONECT   29   30   28   76   77                                             
CONECT   30   31   29   78   79                                             
CONECT   31   30    2    7   32                                             
CONECT   32   31   80   81   82                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
(-)-29-Hydroxyfriedelan-3-one	ChEBI
29-Hydroxy-3-friedelanone	ChEBI
29-Hydroxyfriedelin	ChEBI
Friedelane-3-one-29-ol	ChEBI

Chemical Formula

C₃₀H₅₀O₂

Average Mass

442.7280 Da

Monoisotopic Mass

442.38108 Da

IUPAC Name

(4R,4aS,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-docosahydropicen-3-one

Traditional Name

(4R,4aS,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-tetradecahydro-1H-picen-3-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@@]5([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1

InChI Key

NAOCHKKFDYTOII-MGIZKUGISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Celastrus hypoleucus	LOTUS Database	35616633
Celastrus vulcanicola	LOTUS Database	35616633
Crossopetalum gaumeri	LOTUS Database	35616633
Euonymus alatus	LOTUS Database	35616633
Lydenburgia cassinoides	LOTUS Database	35616633
Maytenus diversifolia	LOTUS Database	35616633
Microtropis triflora	LOTUS Database	35616633
Monteverdia ilicifolia	LOTUS Database	35616633
Monteverdia obtusifolia	JEOL database	Alves, J. S., et al, Magn. Reson. Chem. 38, 201 (2000)
Salacia chinensis	LOTUS Database	35616633
Salacia petenensis	LOTUS Database	35616633
Salacia reticulata	LOTUS Database	35616633
Semialarium mexicanum	LOTUS Database	35616633
Tripterygium hypoglaucum	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.72	ALOGPS
logP	6.84	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	18.22	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	131.98 m³·mol⁻¹	ChemAxon
Polarizability	54.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036478

Chemspider ID

10190493

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

132374

Good Scents ID

Not Available

References

General References

Setzer WN, Holland MT, Bozeman CA, Rozmus GF, Setzer MC, Moriarity DM, Reeb S, Vogler B, Bates RB, Haber WA: Isolation and frontier molecular orbital investigation of bioactive quinone-methide triterpenoids from the bark of Salacia petenensis. Planta Med. 2001 Feb;67(1):65-9. doi: 10.1055/s-2001-10879. [PubMed:11270725 ]
Wang KW, Hu XL, Shen LQ, Pan YJ: [Study on triterpenes of Microtropis tiflora]. Zhongguo Zhong Yao Za Zhi. 2007 Aug;32(15):1539-41. [PubMed:17972583 ]
Goncalves Pereira RC, Gontijo Evangelista FC, Dos Santos Junior VS, de Paula Sabino A, Goncalves Maltarollo V, de Freitas RP, Pains Duarte L: Cytotoxic Activity of Triterpenoids from Cheiloclinium cognatum Branches against Chronic and Acute Leukemia Cell Lines. Chem Biodivers. 2020 Dec;17(12):e2000773. doi: 10.1002/cbdv.202000773. Epub 2020 Nov 23. [PubMed:33108694 ]
Alves, J. S., et al. (2000). Alves, J. S., et al, Magn. Reson. Chem. 38, 201 (2000). Mag. Reson. Chem..

Showing NP-Card for 29-hydroxyfriedelin (NP0030402)

MOL for NP0030402 (29-hydroxyfriedelin)

3D MOL for NP0030402 (29-hydroxyfriedelin)

3D SDF for NP0030402 (29-hydroxyfriedelin)

3D-SDF for NP0030402 (29-hydroxyfriedelin)

PDB for NP0030402 (29-hydroxyfriedelin)

3D PDB for NP0030402 (29-hydroxyfriedelin)

SMILES for NP0030402 (29-hydroxyfriedelin)

INCHI for NP0030402 (29-hydroxyfriedelin)

Structure for NP0030402 (29-hydroxyfriedelin)

3D Structure for NP0030402 (29-hydroxyfriedelin)