NP-MRD: Showing NP-Card for 1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate (NP0318638)

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Record Information

Version

2.0

Created at

2022-09-11 19:14:56 UTC

Updated at

2022-09-11 19:14:56 UTC

NP-MRD ID

NP0318638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate

Description

1-(2E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2E)-5-[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. 1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate is found in Parentucellia latifolia. Based on a literature review very few articles have been published on 1-(2E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2E)-5-[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221142D          

 47 50  0  0  1  0            999 V2000
   -3.4821   -5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -6.4804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3400   -6.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6221   -6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1524   -7.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -7.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -7.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -6.8929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1965   -7.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -6.4804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4821   -6.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -6.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -7.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -7.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -8.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -7.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -8.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -7.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -7.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -8.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -7.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -8.9554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9936   -8.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185   -8.8121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9007   -8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7131   -7.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2434   -8.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613   -9.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916   -9.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -9.4441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6791  -10.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666  -10.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542  -10.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239   -9.7307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7114   -9.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END

     RDKit          3D

115118  0  0  0  0  0  0  0  0999 V2000
    6.7568   -2.1187    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476   -1.2880    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306   -1.9046   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -0.9704   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7262   -0.0954   -0.7875 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0022    0.4860   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0002    1.3010   -2.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9163   -0.7293   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6449    1.1426   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7571    1.9041    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4202    1.2665    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864    0.8552   -0.0790 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5836    2.1296   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431    0.1884   -0.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3608    0.9022    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    0.8219    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.3756   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -1.3552   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -0.5889    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -1.7174    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -1.3706    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -0.6216   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -0.1584   -1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -0.3118   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -0.8765    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585   -2.1078    0.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -0.1343    1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -0.6070    2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -1.2191    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -0.7257    2.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073    0.4557    3.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830   -1.2945    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7216   -0.4537    1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5159    0.0632    0.3734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2145    0.8276    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5971    1.0270   -0.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4118    1.3745    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7472    2.0316    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4661    0.9087    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8085    0.2903   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5203   -0.8215   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4383    0.7550   -1.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6549    2.0377   -2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7804   -0.1997   -2.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5254   -1.4427   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3443   -1.1235   -0.5225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1369   -1.0001   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -1.4762    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   -3.0212    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802   -2.4975    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783   -2.9526   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7596   -1.5525   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3662   -0.4341   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0208   -0.8160    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5111    2.2826   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726    0.8783   -3.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0315    1.4116   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9674   -0.4188   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7326   -1.0000   -2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6436   -1.5967   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1707    0.3268    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4508    1.8224   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6839    2.9597    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2859    1.9607    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6106    0.4565    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972    2.0898    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9482    2.7973   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118    2.6970   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0583    0.3050   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6309    1.9774    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    1.3464   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.6140    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5207   -2.4181   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -1.4219   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    0.1368    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -2.3030    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -2.4593   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -0.7594   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3589   -1.3801    3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    0.2468    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991   -2.0804    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0918    2.0338   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9118    2.1437    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2590    2.2864    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 70  1  6
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  1 50  1  0
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  5 54  1  1
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 13 67  1  0
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 13 69  1  0
M  END


  Mrv1652309112221142D          

 47 50  0  0  1  0            999 V2000
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   -3.4821   -6.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3387   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3387   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -7.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -8.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -7.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -8.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -7.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -7.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0916   -7.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -8.9554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9936   -8.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185   -8.8121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2434   -8.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613   -9.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916   -9.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -9.4441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6791  -10.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666  -10.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542  -10.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239   -9.7307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7114   -9.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0318638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@]2(C)[C@@H](CCC=C2C)[C@@]1(C)CC\C(C)=C\COC(=O)CC(=O)OC\C=C(/C)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O4/c1-30(15-17-35-32(3)16-18-36-40(6,7)23-12-24-43(35,36)10)21-27-46-38(44)29-39(45)47-28-22-31(2)19-25-41(8)34(5)20-26-42(9)33(4)13-11-14-37(41)42/h13,16,21-22,34-37H,11-12,14-15,17-20,23-29H2,1-10H3/b30-21+,31-22+/t34-,35-,36+,37+,41+,42+,43-/m1/s1

> <INCHI_KEY>
OZJBEUHJCWOKKL-SELSYRRVSA-N

> <FORMULA>
C43H68O4

> <MOLECULAR_WEIGHT>
649.013

> <EXACT_MASS>
648.51176067

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
79.99050044680702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2E)-5-[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate

> <JCHEM_LOGP>
11.200578533000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.194126933535006

> <JCHEM_PKA_STRONGEST_BASIC>
-6.857434128941894

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
198.25600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(2E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2E)-5-[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.500  -9.787   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.834 -10.557   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.167  -9.787   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.501 -10.557   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.501 -12.097   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.835 -12.867   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.361 -11.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.351 -13.134   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.835 -14.407   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.501 -15.177   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.167 -14.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.167 -12.867   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.834 -13.637   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.834 -12.097   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.500 -12.867   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.166 -12.097   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.833 -12.867   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.499 -12.097   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.833 -14.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.499 -15.177   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.165 -14.407   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.169 -15.177   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.169 -16.717   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.502 -14.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.836 -15.177   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.836 -16.717   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.170 -14.407   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.503 -15.177   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.837 -14.407   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.171 -15.177   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.171 -16.717   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.504 -14.407   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.838 -15.177   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.838 -16.717   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.321 -16.449   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.355 -16.449   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.881 -15.002   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.398 -14.735   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.388 -15.915   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.861 -17.362   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.851 -18.541   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.344 -17.629   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.334 -18.809   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.818 -19.076   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.301 -19.344   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.311 -18.164   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.795 -18.431   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12    2   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   46                                             
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   36   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   34   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
1-(2E)-5-[(1S,2R,4AR,8as)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2E)-5-[(1R,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioic acid	Generator

Chemical Formula

C₄₃H₆₈O₄

Average Mass

649.0130 Da

Monoisotopic Mass

648.51176 Da

IUPAC Name

Traditional Name

1-(2E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2E)-5-[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@]2(C)[C@@H](CCC=C2C)[C@@]1(C)CC\C(C)=C\COC(=O)CC(=O)OC\C=C(/C)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C

InChI Identifier

InChI=1S/C43H68O4/c1-30(15-17-35-32(3)16-18-36-40(6,7)23-12-24-43(35,36)10)21-27-46-38(44)29-39(45)47-28-22-31(2)19-25-41(8)34(5)20-26-42(9)33(4)13-11-14-37(41)42/h13,16,21-22,34-37H,11-12,14-15,17-20,23-29H2,1-10H3/b30-21+,31-22+/t34-,35-,36+,37+,41+,42+,43-/m1/s1

InChI Key

OZJBEUHJCWOKKL-SELSYRRVSA-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
Parentucellia latifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	11.2	ChemAxon
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	198.26 m³·mol⁻¹	ChemAxon
Polarizability	79.99 Å³	ChemAxon
Number of Rings	4	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

163042378

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate (NP0318638)

MOL for NP0318638 (1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate)

3D MOL for NP0318638 (1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate)

3D SDF for NP0318638 (1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate)

3D-SDF for NP0318638 (1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate)

PDB for NP0318638 (1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate)

3D PDB for NP0318638 (1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate)

SMILES for NP0318638 (1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate)

INCHI for NP0318638 (1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate)

Structure for NP0318638 (1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate)

3D Structure for NP0318638 (1-(2e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 3-(2e)-5-[(1r,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate)