NP-MRD: Showing NP-Card for garcinielliptone FA (NP0028260)

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Record Information

Version

2.0

Created at

2021-06-19 20:12:09 UTC

Updated at

2021-06-29 23:54:55 UTC

NP-MRD ID

NP0028260

Secondary Accession Numbers

None

Natural Product Identification

Common Name

garcinielliptone FA

Provided By

JEOL Database JEOL Logo

Description

garcinielliptone FA is found in Garcinia subelliptica. garcinielliptone FA was first documented in 2005 (Wu, C.-C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122123D          

 73 73  0  0  0  0            999 V2000
   -2.4348   -1.1931    4.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.0629    4.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    0.9757    5.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    0.2402    2.6814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0975    0.0319    2.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2412    0.4539    0.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6619   -0.3198   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5505   -1.8226   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -2.7294   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -4.2015    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -2.4208    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    0.3474    0.5197 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6323    0.9550    1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    0.1805    2.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    2.4204    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.8380   -0.9205 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8452    1.1412   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    2.1659   -1.3376 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0961    2.8675   -2.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    4.0692   -2.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    4.9925   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    4.5953   -4.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.2499   -2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -0.0424   -2.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -1.5877   -2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -2.3964   -3.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -3.6582   -3.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314   -4.1386   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -3.3482   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848   -3.7770   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -2.0876   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -1.9382    3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.4080    5.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    1.9405    4.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    0.7082    6.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    1.0979    5.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -0.3953    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    1.2738    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.0168    2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    0.6184    2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    1.5121    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -0.0078   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    0.0054   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -2.2076   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -4.3975    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -4.7267   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -4.6311    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145   -2.7065    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -2.9865   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -1.3673   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -0.7291    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    0.5893    3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -0.8855    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    2.7232    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    3.0360    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    2.6621    2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436    0.4177   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    2.1224   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299    1.1396   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.8607   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162    1.9605   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    2.3084   -3.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018    4.6053   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    5.1762   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    5.9528   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    3.9025   -4.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    4.7640   -4.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    5.5438   -4.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -2.0472   -3.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -4.2602   -4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -5.1197   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -4.6589   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -1.5401   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 13 14  2  3  0  0  0
 25 26  2  0  0  0  0
 13 15  1  0  0  0  0
  6  7  1  0  0  0  0
 29 31  2  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  8  9  2  3  0  0  0
 26 27  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
  9 11  1  0  0  0  0
 27 28  2  0  0  0  0
  6  5  1  0  0  0  0
 16 12  1  0  0  0  0
  5  4  1  0  0  0  0
 28 29  1  0  0  0  0
  4  2  1  0  0  0  0
 12  6  1  0  0  0  0
  2  1  2  3  0  0  0
 29 30  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
 31 25  1  0  0  0  0
 12 51  1  6  0  0  0
 19 20  2  3  0  0  0
  6 41  1  1  0  0  0
 16 23  1  6  0  0  0
 28 71  1  0  0  0  0
 31 73  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 30 72  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
M  END

     RDKit          3D

 73 73  0  0  0  0  0  0  0  0999 V2000
   -2.4348   -1.1931    4.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.0629    4.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    0.9757    5.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    0.2402    2.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.0319    2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.4539    0.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6619   -0.3198   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -1.8226   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -2.7294   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -4.2015    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -2.4208    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    0.3474    0.5197 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6323    0.9550    1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    0.1805    2.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    2.4204    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.8380   -0.9205 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8452    1.1412   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    2.1659   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    2.8675   -2.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    4.0692   -2.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    4.9925   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    4.5953   -4.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.2499   -2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -0.0424   -2.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -1.5877   -2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -2.3964   -3.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -3.6582   -3.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314   -4.1386   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -3.3482   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848   -3.7770   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -2.0876   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -1.9382    3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8470    1.9405    4.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    0.7082    6.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    1.0979    5.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -0.3953    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    1.2738    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.0168    2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    0.6184    2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    1.5121    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -0.0078   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    0.0054   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -2.2076   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -4.3975    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -4.7267   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -4.6311    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145   -2.7065    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -2.9865   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -1.3673   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0112    0.5893    3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -0.8855    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0752    2.1224   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299    1.1396   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.8607   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162    1.9605   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    2.3084   -3.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018    4.6053   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5035    5.9528   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    3.9025   -4.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    4.7640   -4.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    5.5438   -4.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -2.0472   -3.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -4.2602   -4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -5.1197   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -4.6589   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -1.5401   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  1  0
 20 21  1  0
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 23 24  2  0
 13 14  2  3
 25 26  2  0
 13 15  1  0
  6  7  1  0
 29 31  2  0
  7  8  1  0
 16 18  1  0
  8  9  2  3
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  9 10  1  0
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 27 28  2  0
  6  5  1  0
 16 12  1  0
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 12  6  1  0
  2  1  2  3
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  2  3  1  0
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 16 17  1  0
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 11 50  1  0
  5 39  1  0
  5 40  1  0
  4 37  1  0
  4 38  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
M  END


  Mrv1652306192122123D          

 73 73  0  0  0  0            999 V2000
   -2.4348   -1.1931    4.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.0629    4.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4963    2.4204    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0028260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C([H])=C1[H])C(=O)[C@@](C([H])([H])[H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O2/c1-20(2)13-15-24(16-14-21(3)4)27(23(7)8)29(9,18-17-22(5)6)28(31)25-11-10-12-26(30)19-25/h10-12,14,17,19,24,27,30H,1,7,13,15-16,18H2,2-6,8-9H3/t24-,27+,29+/m1/s1

> <INCHI_KEY>
MTCPKFHUPWTJSP-QXGAZULMSA-N

> <FORMULA>
C29H42O2

> <MOLECULAR_WEIGHT>
422.653

> <EXACT_MASS>
422.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.86689814861456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R)-1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
8.577352413666667

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.898740081354035

> <JCHEM_PKA_STRONGEST_BASIC>
-5.993805256948048

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
135.90269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R)-1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 73  0  0  0  0  0  0  0  0999 V2000
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    4.0883    5.1762   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    5.9528   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    3.9025   -4.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    4.7640   -4.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    5.5438   -4.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -2.0472   -3.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -4.2602   -4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -5.1197   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -4.6589   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -1.5401   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  1  0
 20 21  1  0
 20 22  1  0
 23 24  2  0
 13 14  2  3
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  6  7  1  0
 29 31  2  0
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  6  5  1  0
 16 12  1  0
  5  4  1  0
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  2  1  2  3
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 16 23  1  6
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 17 57  1  0
 17 58  1  0
 17 59  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      -2.435  -1.193   4.528  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.820  -0.063   4.143  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.384   0.976   5.138  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.567   0.240   2.681  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.098   0.032   2.286  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.241   0.454   0.817  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.662  -0.320  -0.187  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.551  -1.823  -0.124  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.542  -2.729  -0.012  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.222  -4.202   0.051  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.012  -2.421   0.050  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.805   0.347   0.520  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.632   0.955   1.676  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.437   0.181   2.428  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.496   2.420   2.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.319   0.838  -0.921  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.845   1.141  -0.955  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.575   2.166  -1.338  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.096   2.868  -2.575  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.699   4.069  -2.673  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.010   4.992  -1.529  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.128   4.595  -4.019  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.045  -0.250  -2.010  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.228  -0.042  -2.914  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.743  -1.588  -2.057  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.501  -2.396  -3.185  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.089  -3.658  -3.317  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.931  -4.139  -2.320  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.172  -3.348  -1.204  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.985  -3.777  -0.195  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.590  -2.088  -1.066  0.00  0.00           C+0
HETATM   32  H   UNK     0      -2.755  -1.938   3.806  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.628  -1.408   5.575  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.847   1.940   4.907  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.670   0.708   6.161  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.297   1.098   5.120  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.216  -0.395   2.071  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.869   1.274   2.472  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.184  -1.017   2.446  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.509   0.618   2.982  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.038   1.512   0.731  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.450  -0.008  -1.208  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.694   0.005  -0.029  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.465  -2.208  -0.188  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.145  -4.397   0.010  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.687  -4.727  -0.790  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.601  -4.631   0.984  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.414  -2.707   1.027  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.547  -2.986  -0.721  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.246  -1.367  -0.113  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.993  -0.729   0.567  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.011   0.589   3.255  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.544  -0.886   2.250  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.447   2.723   2.051  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.004   3.036   1.256  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.941   2.662   2.972  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.444   0.418  -0.399  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.075   2.122  -0.527  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.230   1.140  -1.982  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.569   2.861  -0.497  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.516   1.960  -1.534  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.924   2.308  -3.497  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.702   4.605  -0.557  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.088   5.176  -1.478  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.503   5.953  -1.673  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.892   3.902  -4.833  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.210   4.764  -4.032  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.625   5.544  -4.233  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.842  -2.047  -3.979  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.883  -4.260  -4.199  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.383  -5.120  -2.429  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.325  -4.659  -0.421  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.820  -1.540  -0.163  0.00  0.00           H+0
CONECT    1    2   32   33                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   34   35   36                                             
CONECT    4    5    2   37   38                                             
CONECT    5    6    4   39   40                                             
CONECT    6    7    5   12   41                                             
CONECT    7    6    8   42   43                                             
CONECT    8    7    9   44                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   45   46   47                                             
CONECT   11    9   48   49   50                                             
CONECT   12   16    6   13   51                                             
CONECT   13   14   15   12                                                  
CONECT   14   13   52   53                                                  
CONECT   15   13   54   55   56                                             
CONECT   16   18   12   17   23                                             
CONECT   17   16   57   58   59                                             
CONECT   18   16   19   60   61                                             
CONECT   19   18   20   62                                                  
CONECT   20   21   22   19                                                  
CONECT   21   20   63   64   65                                             
CONECT   22   20   66   67   68                                             
CONECT   23   25   24   16                                                  
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27   69                                                  
CONECT   27   26   28   70                                                  
CONECT   28   27   29   71                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29   72                                                       
CONECT   31   29   25   73                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  146    0
END

RDKit          3D

73 73  0  0  0  0  0  0  0  0999 V2000
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    0.2412    0.4539    0.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6619   -0.3198   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2220   -4.2015    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4373    0.1805    2.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    2.4204    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5899   -2.0876   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -1.9382    3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8917    3.9025   -4.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6253    5.5438   -4.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -2.0472   -3.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -4.2602   -4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -5.1197   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -4.6589   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -1.5401   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  1  0
 20 21  1  0
 20 22  1  0
 23 24  2  0
 13 14  2  3
 25 26  2  0
 13 15  1  0
  6  7  1  0
 29 31  2  0
  7  8  1  0
 16 18  1  0
  8  9  2  3
 26 27  1  0
  9 10  1  0
 18 19  1  0
  9 11  1  0
 27 28  2  0
  6  5  1  0
 16 12  1  0
  5  4  1  0
 28 29  1  0
  4  2  1  0
 12  6  1  0
  2  1  2  3
 29 30  1  0
  2  3  1  0
 12 13  1  0
 16 17  1  0
 31 25  1  0
 12 51  1  6
 19 20  2  3
  6 41  1  1
 16 23  1  6
 28 71  1  0
 31 73  1  0
 26 69  1  0
 27 70  1  0
 30 72  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
  5 39  1  0
  5 40  1  0
  4 37  1  0
  4 38  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₂

Average Mass

422.6530 Da

Monoisotopic Mass

422.31848 Da

IUPAC Name

(2S,3R,4R)-1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one

Traditional Name

(2S,3R,4R)-1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C([H])=C1[H])C(=O)[C@@](C([H])([H])[H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H42O2/c1-20(2)13-15-24(16-14-21(3)4)27(23(7)8)29(9,18-17-22(5)6)28(31)25-11-10-12-26(30)19-25/h10-12,14,17,19,24,27,30H,1,7,13,15-16,18H2,2-6,8-9H3/t24-,27+,29+/m1/s1

InChI Key

MTCPKFHUPWTJSP-QXGAZULMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Garcinia subelliptica	JEOL database	Wu, C.-C., et al, J. Nat. Prod. 68, 1125 (2005)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.98	ALOGPS
logP	8.58	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-6	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	12	ChemAxon
Refractivity	135.9 m³·mol⁻¹	ChemAxon
Polarizability	51.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wu, C.-C., et al. (2005). Wu, C.-C., et al, J. Nat. Prod. 68, 1125 (2005). J. Nat. Prod..

Showing NP-Card for garcinielliptone FA (NP0028260)

MOL for NP0028260 (garcinielliptone FA)

3D MOL for NP0028260 (garcinielliptone FA)

3D SDF for NP0028260 (garcinielliptone FA)

3D-SDF for NP0028260 (garcinielliptone FA)

PDB for NP0028260 (garcinielliptone FA)

3D PDB for NP0028260 (garcinielliptone FA)

SMILES for NP0028260 (garcinielliptone FA)

INCHI for NP0028260 (garcinielliptone FA)

Structure for NP0028260 (garcinielliptone FA)

3D Structure for NP0028260 (garcinielliptone FA)