NP-MRD: Showing NP-Card for (1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate (NP0280241)

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Record Information

Version

2.0

Created at

2022-09-09 05:55:02 UTC

Updated at

2022-09-09 05:55:02 UTC

NP-MRD ID

NP0280241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate

Description

Briarein L belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate is found in Briareum asbestinum. Based on a literature review very few articles have been published on Briarein L.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207552D          

 49 51  0  0  1  0            999 V2000
   -1.1127   -4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -4.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -3.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -2.5604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3163   -2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -1.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3982   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.9104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2461   -0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -0.1568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1253   -0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    1.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    2.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    3.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    3.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147    0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    0.1223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1708    0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133   -0.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -1.0972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9795   -1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -0.6847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2650   -1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -1.2367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9012   -1.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -2.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7452   -2.1479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5697   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -2.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -3.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 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  2  0  0  0  0
 23 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 14  1  1  0  0  0
 43 44  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
    8.6508   -0.8157    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418   -1.1673   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -0.1579    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -0.4422   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -1.4238   -1.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.4029   -0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.1797   -0.6083 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2738    1.4087   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    1.9137   -0.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9242    2.7770    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    4.1394    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    4.9018    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    4.7025   -1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    0.7905   -0.8622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1219    0.2584   -2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    1.3008   -0.5904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6136    2.6654   -0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    3.0488    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    4.4934    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    2.1532    1.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    1.1340   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    0.5641   -1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    0.0227   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454    0.6789    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4570    0.7729   -0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -0.3318   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2157   -0.2429   -2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5726   -1.4633   -0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -1.1134    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -1.9304   -0.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2700   -3.2398   -0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3413   -1.3607    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 82  1  0
 35 83  1  0
 30 79  1  6
 29 78  1  0
 24 73  1  0
 24 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 22 72  1  0
 21 71  1  0
 16 67  1  1
 19 68  1  0
 19 69  1  0
 19 70  1  0
 45 90  1  0
 45 91  1  0
 45 92  1  0
 48 93  1  0
 48 94  1  0
 48 95  1  0
M  END


  Mrv1652309092207552D          

 49 51  0  0  1  0            999 V2000
   -1.1127   -4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -4.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -3.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -2.5604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3163   -2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -1.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3982   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.9104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2461   -0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -0.1568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1253   -0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    1.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    2.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    3.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    3.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147    0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    0.1223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1708    0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133   -0.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -1.0972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9795   -1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -0.6847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2650   -1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -1.2367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9012   -1.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -2.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7452   -2.1479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5697   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -2.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -3.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 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  2  0  0  0  0
 23 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 14  1  1  0  0  0
 43 44  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0280241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3\C=C(\COC(C)=O)/C=C\[C@@H]2OC(C)=O)[C@]1(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O15/c1-10-11-28(40)47-26-15-25(45-20(5)37)32(8)24(44-19(4)36)13-12-23(16-43-18(3)35)14-27-34(42,17(2)31(41)48-27)30(46-21(6)38)29(32)33(26,9)49-22(7)39/h12-14,17,24-27,29-30,42H,10-11,15-16H2,1-9H3/b13-12-,23-14+/t17-,24-,25-,26+,27-,29+,30-,32-,33+,34-/m0/s1

> <INCHI_KEY>
LCHHAZYGOWPCMD-YCHXNOMHSA-N

> <FORMULA>
C34H46O15

> <MOLECULAR_WEIGHT>
694.727

> <EXACT_MASS>
694.283670781

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.87930980943278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-16-yl butanoate

> <JCHEM_LOGP>
0.8013473573333323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.354743052047962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9558353890342213

> <JCHEM_POLAR_SURFACE_AREA>
204.32999999999998

> <JCHEM_REFRACTIVITY>
165.7301

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-16-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.077  -8.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.077  -7.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.743  -6.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.590  -7.090   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.590  -8.630   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.924  -6.320   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.924  -4.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.590  -4.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.590  -2.470   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.743  -1.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.077  -2.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.077  -4.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.411  -1.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.924  -1.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.459  -1.224   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.298  -0.293   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.234  -0.454   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.139   0.792   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.671   0.631   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.513   2.199   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.618   1.214   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.762   2.244   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.294   2.405   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.614   3.911   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.470   4.942   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.790   6.448   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.645   7.479   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.254   6.924   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.628   1.635   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.254   0.228   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.785   0.389   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.412  -1.018   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.918  -1.338   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.267  -2.048   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.428  -3.580   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.934  -1.278   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.095  -2.810   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.789  -2.309   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.416  -3.715   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.947  -3.876   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.487  -3.876   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.574  -5.283   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.258  -2.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.258  -4.010   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.797  -4.063   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.074  -5.315   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.351  -6.675   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.167  -7.981   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.904  -7.202   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   44                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16   43                                             
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   30   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   14   44                                                  
CONECT   44   43    7   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₆O₁₅

Average Mass

694.7270 Da

Monoisotopic Mass

694.28367 Da

IUPAC Name

(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-16-yl butanoate

Traditional Name

(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-16-yl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3\C=C(\COC(C)=O)/C=C\[C@@H]2OC(C)=O)[C@]1(C)OC(C)=O

InChI Identifier

InChI=1S/C34H46O15/c1-10-11-28(40)47-26-15-25(45-20(5)37)32(8)24(44-19(4)36)13-12-23(16-43-18(3)35)14-27-34(42,17(2)31(41)48-27)30(46-21(6)38)29(32)33(26,9)49-22(7)39/h12-14,17,24-27,29-30,42H,10-11,15-16H2,1-9H3/b13-12-,23-14+/t17-,24-,25-,26+,27-,29+,30-,32-,33+,34-/m0/s1

InChI Key

LCHHAZYGOWPCMD-YCHXNOMHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Briareum asbestinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Briarane diterpenoid
Diterpenoid
Diterpene lactone
Fatty acid ester
Fatty acyl
Gamma butyrolactone
Cyclitol or derivatives
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.8	ChemAxon
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	204.33 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	165.73 m³·mol⁻¹	ChemAxon
Polarizability	69.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101712957

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate (NP0280241)

MOL for NP0280241 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate)

3D MOL for NP0280241 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate)

3D SDF for NP0280241 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate)

3D-SDF for NP0280241 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate)

PDB for NP0280241 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate)

3D PDB for NP0280241 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate)

SMILES for NP0280241 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate)

INCHI for NP0280241 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate)

Structure for NP0280241 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate)

3D Structure for NP0280241 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14,17-tetrakis(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl butanoate)