NP-MRD: Showing NP-Card for spirioiridotectal D (NP0043109)

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Record Information

Version

1.0

Created at

2021-06-21 00:36:13 UTC

Updated at

2021-06-30 00:18:36 UTC

NP-MRD ID

NP0043109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spirioiridotectal D

Provided By

JEOL Database JEOL Logo

Description

CHEMBL4075244 belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. spirioiridotectal D is found in Iris tectorum. It was first documented in 2014 (Zhang, C.-L., et al.). Based on a literature review very few articles have been published on CHEMBL4075244.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102363D          

 81 83  0  0  0  0            999 V2000
    0.2875    4.9988   -1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    3.9518   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    4.2318    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    2.8320   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    2.4091   -2.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9357    1.4839   -3.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8277    0.0803   -2.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.8543   -2.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -0.3589   -1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    0.4347   -1.1583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6466    0.1020   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.4338   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0204   -0.6814   -1.8609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2450   -2.0808   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -0.8218    0.2553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1605    0.1949    1.2234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4638   -0.0629    2.5640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1655   -0.9048    2.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9144   -0.1526    2.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4727   -0.6867    2.4491 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6204    0.2920    2.7443 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9519   -0.1967    2.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0099   -0.0349    0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -0.1221    4.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    0.9970    5.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    1.0095    6.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    2.3793    4.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    3.3910    5.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -1.5165    5.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2857   -2.2997    4.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1309   -3.1182    2.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -0.9094    0.7181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4111    0.2679    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    4.7249   -2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    5.1657   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7110    5.1883    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    3.4602    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    2.1321   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1084    3.2882   -2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    1.9571   -3.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9888   -0.9484   -3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9048   -0.4779   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -1.4010   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7179    0.3734   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545   -0.2784   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348   -0.2215   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -2.4595   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2472    0.0906    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    1.2233    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543   -0.5731    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9765    0.8670    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -1.6390    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -0.8929    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    0.4117    3.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.2713    2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -1.2486    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    0.3924    2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.4619    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    1.1039    7.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    1.8447    7.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    0.1155    7.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    2.4654    3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.5052    6.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -2.0617    4.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -3.3181    4.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -1.8670    4.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -3.4996    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -4.1354    3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -2.6831    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -4.0019    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -1.8030    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 31  1  0  0  0  0
 31 33  1  1  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 12  2  0  0  0  0
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 15 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  1  0  0  0  0
 24 29  1  0  0  0  0
  9  7  2  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  0  0  0  0
  7  6  1  0  0  0  0
 11 10  1  0  0  0  0
  6  5  1  0  0  0  0
 34 18  1  0  0  0  0
  5  4  1  0  0  0  0
 18 17  1  6  0  0  0
  4  2  2  3  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 16 15  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10  9  1  0  0  0  0
 22 23  1  0  0  0  0
 18 19  1  0  0  0  0
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 27 28  2  0  0  0  0
 19 61  1  6  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
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 30 76  1  0  0  0  0
 11 52  1  0  0  0  0
 10 51  1  1  0  0  0
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 34 81  1  1  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
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  9 50  1  0  0  0  0
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 33 80  1  0  0  0  0
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  8 47  1  0  0  0  0
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M  END

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
    0.2875    4.9988   -1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    3.9518   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    4.2318    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    2.8320   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    2.4091   -2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    1.4839   -3.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.0803   -2.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.8543   -2.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -0.3589   -1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    0.4347   -1.1583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6466    0.1020   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.4338   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0204   -0.6814   -1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450   -2.0808   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -0.8218    0.2553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1605    0.1949    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638   -0.0629    2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.9048    2.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9144   -0.1526    2.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4727   -0.6867    2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.2920    2.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -0.1967    2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.0349    0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -0.1221    4.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    0.9970    5.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1170   -1.5165    5.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -2.2997    4.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4873   -3.1935    2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -3.1182    2.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -0.9094    0.7181 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4981    4.7249   -2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    5.1657   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7110    5.1883    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1543   -0.5731    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.9031    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7176   -1.6390    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -0.8929    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3821    1.2713    2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -1.2486    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    0.3924    2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.4619    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    1.1039    7.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    1.8447    7.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    0.1155    7.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    2.4654    3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.5052    6.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -2.0617    4.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -3.3181    4.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -1.8670    4.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -3.4996    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -4.1354    3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -2.6831    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -4.0019    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -1.8030    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 31  1  0
 31 33  1  1
 19 24  1  0
 24 25  2  0
 11 12  2  0
 25 27  1  0
 10 35  1  0
 25 26  1  0
 34 35  1  0
 31 32  1  0
 15 12  1  0
 12 13  1  0
 15 34  1  0
 13 14  1  0
 24 29  1  0
  9  7  2  0
 29 30  1  0
  7  8  1  0
 30 31  1  0
  7  6  1  0
 11 10  1  0
  6  5  1  0
 34 18  1  0
  5  4  1  0
 18 17  1  6
  4  2  2  3
 17 16  1  0
  2  1  1  0
 16 15  1  0
  2  3  1  0
 20 21  1  0
 21 22  1  0
 10  9  1  0
 22 23  1  0
 18 19  1  0
 19 20  1  0
 27 28  2  0
 19 61  1  6
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 11 52  1  0
 10 51  1  1
 15 56  1  6
 34 81  1  1
 17 59  1  0
 17 60  1  0
 16 57  1  0
 16 58  1  0
  9 50  1  0
 20 62  1  0
 20 63  1  0
 33 80  1  0
 27 72  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  6 45  1  0
  6 46  1  0
  5 43  1  0
  5 44  1  0
  4 42  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 21 64  1  0
 21 65  1  0
M  END


  Mrv1652306212102363D          

 81 83  0  0  0  0            999 V2000
    0.2875    4.9988   -1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    3.9518   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    4.2318    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    2.8320   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    2.4091   -2.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9357    1.4839   -3.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8277    0.0803   -2.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.8543   -2.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -0.3589   -1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    0.4347   -1.1583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6466    0.1020   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.4338   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0204   -0.6814   -1.8609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2450   -2.0808   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -0.8218    0.2553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1605    0.1949    1.2234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4638   -0.0629    2.5640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1655   -0.9048    2.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9144   -0.1526    2.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4727   -0.6867    2.4491 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6204    0.2920    2.7443 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9519   -0.1967    2.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0099   -0.0349    0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -0.1221    4.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    0.9970    5.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    1.0095    6.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    2.3793    4.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    3.3910    5.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -1.5165    5.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2857   -2.2997    4.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2790   -2.3567    2.9047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4873   -3.1935    2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -3.1182    2.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -0.9094    0.7181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4111    0.2679    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    4.7249   -2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    5.1657   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    5.9449   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    4.2792    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    5.1883    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    3.4602    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    2.1321   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    1.9209   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    3.2882   -2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    1.9571   -3.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    1.4008   -4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -0.9484   -3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -1.8596   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -0.4779   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -1.4010   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    1.5044   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.3734   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545   -0.2784   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348   -0.2215   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -2.4595   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -1.7850    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472    0.0906    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    1.2233    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543   -0.5731    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.9031    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    0.8670    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -1.6390    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -0.8929    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    0.4117    3.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.2713    2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -1.2486    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    0.3924    2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.4619    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    1.1039    7.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    1.8447    7.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    0.1155    7.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    2.4654    3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.5052    6.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -2.0617    4.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -3.3181    4.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -1.8670    4.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -3.4996    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -4.1354    3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -2.6831    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -4.0019    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -1.8030    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 31  1  0  0  0  0
 31 33  1  1  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 12  2  0  0  0  0
 25 27  1  0  0  0  0
 10 35  1  0  0  0  0
 25 26  1  0  0  0  0
 34 35  1  0  0  0  0
 31 32  1  0  0  0  0
 15 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 34  1  0  0  0  0
 13 14  1  0  0  0  0
 24 29  1  0  0  0  0
  9  7  2  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  0  0  0  0
  7  6  1  0  0  0  0
 11 10  1  0  0  0  0
  6  5  1  0  0  0  0
 34 18  1  0  0  0  0
  5  4  1  0  0  0  0
 18 17  1  6  0  0  0
  4  2  2  3  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 16 15  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10  9  1  0  0  0  0
 22 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 27 28  2  0  0  0  0
 19 61  1  6  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 11 52  1  0  0  0  0
 10 51  1  1  0  0  0
 15 56  1  6  0  0  0
 34 81  1  1  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
  9 50  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 33 80  1  0  0  0  0
 27 72  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 42  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]([H])(O[C@]2([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]21[C@@]([H])(\C(=C(/C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-20(2)8-6-9-21(3)16-24-17-23(19-33)26-12-14-30(28(26)35-24)27(10-7-15-31)25(22(4)18-32)11-13-29(30,5)34/h8,16-18,24,26-28,31,33-34H,6-7,9-15,19H2,1-5H3/b21-16-,25-22-/t24-,26-,27+,28+,29-,30-/m0/s1

> <INCHI_KEY>
UAIWZHQILBAHGX-HJZXUIQNSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.95280383453962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,2'S,4'aS,6S,7'aR)-2'-[(1Z)-2,6-dimethylhepta-1,5-dien-1-yl]-6-hydroxy-4'-(hydroxymethyl)-2-(3-hydroxypropyl)-6-methyl-4'a,5',6',7'a-tetrahydro-2'H-spiro[cyclohexane-1,7'-cyclopenta[b]pyran]-3-ylidene]propanal

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.657206341

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.217172627748877

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.375652529910788

> <JCHEM_PKA_STRONGEST_BASIC>
-1.982636090108127

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
144.1539

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R,2'S,4'aS,6S,7'aR)-2'-[(1Z)-2,6-dimethylhepta-1,5-dien-1-yl]-6-hydroxy-4'-(hydroxymethyl)-2-(3-hydroxypropyl)-6-methyl-4'a,5',6',7'a-tetrahydro-2'H-spiro[cyclohexane-1,7'-cyclopenta[b]pyran]-3-ylidene]propanal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
    0.2875    4.9988   -1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    3.9518   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    4.2318    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    2.8320   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    2.4091   -2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    1.4839   -3.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.0803   -2.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.8543   -2.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -0.3589   -1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    0.4347   -1.1583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6466    0.1020   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.4338   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0204   -0.6814   -1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450   -2.0808   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -0.8218    0.2553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1605    0.1949    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638   -0.0629    2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.9048    2.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9144   -0.1526    2.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4727   -0.6867    2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.2920    2.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -0.1967    2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.0349    0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -0.1221    4.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    0.9970    5.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    1.0095    6.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    2.3793    4.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    3.3910    5.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -1.5165    5.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -2.2997    4.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -2.3567    2.9047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4873   -3.1935    2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -3.1182    2.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -0.9094    0.7181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4111    0.2679    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    4.7249   -2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    5.1657   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    5.9449   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    4.2792    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    5.1883    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    3.4602    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    2.1321   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    1.9209   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    3.2882   -2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    1.9571   -3.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    1.4008   -4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -0.9484   -3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -1.8596   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -0.4779   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -1.4010   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    1.5044   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.3734   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545   -0.2784   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348   -0.2215   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -2.4595   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -1.7850    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472    0.0906    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    1.2233    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543   -0.5731    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.9031    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    0.8670    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -1.6390    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -0.8929    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    0.4117    3.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.2713    2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -1.2486    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    0.3924    2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.4619    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    1.1039    7.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    1.8447    7.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    0.1155    7.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    2.4654    3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.5052    6.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -2.0617    4.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -3.3181    4.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -1.8670    4.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -3.4996    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -4.1354    3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -2.6831    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -4.0019    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -1.8030    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 31  1  0
 31 33  1  1
 19 24  1  0
 24 25  2  0
 11 12  2  0
 25 27  1  0
 10 35  1  0
 25 26  1  0
 34 35  1  0
 31 32  1  0
 15 12  1  0
 12 13  1  0
 15 34  1  0
 13 14  1  0
 24 29  1  0
  9  7  2  0
 29 30  1  0
  7  8  1  0
 30 31  1  0
  7  6  1  0
 11 10  1  0
  6  5  1  0
 34 18  1  0
  5  4  1  0
 18 17  1  6
  4  2  2  3
 17 16  1  0
  2  1  1  0
 16 15  1  0
  2  3  1  0
 20 21  1  0
 21 22  1  0
 10  9  1  0
 22 23  1  0
 18 19  1  0
 19 20  1  0
 27 28  2  0
 19 61  1  6
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 11 52  1  0
 10 51  1  1
 15 56  1  6
 34 81  1  1
 17 59  1  0
 17 60  1  0
 16 57  1  0
 16 58  1  0
  9 50  1  0
 20 62  1  0
 20 63  1  0
 33 80  1  0
 27 72  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  6 45  1  0
  6 46  1  0
  5 43  1  0
  5 44  1  0
  4 42  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 21 64  1  0
 21 65  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.288   4.999  -1.624  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.715   3.952  -0.634  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.297   4.232   0.786  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.398   2.832  -0.941  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.906   2.409  -2.293  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.936   1.484  -3.041  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.828   0.080  -2.473  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.942  -0.854  -2.871  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.187  -0.359  -1.698  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.347   0.435  -1.158  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.647   0.102  -1.836  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.701  -0.434  -1.196  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.020  -0.681  -1.861  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.245  -2.081  -1.928  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.568  -0.822   0.255  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.160   0.195   1.223  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.464  -0.063   2.564  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.166  -0.905   2.286  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.914  -0.153   2.914  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.473  -0.687   2.449  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.620   0.292   2.744  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.952  -0.197   2.179  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.010  -0.035   0.768  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.000  -0.122   4.451  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.000   0.997   5.222  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.064   1.010   6.730  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.914   2.379   4.644  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.071   3.391   5.321  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.117  -1.517   5.043  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.286  -2.300   4.448  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.279  -2.357   2.905  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.487  -3.193   2.454  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.131  -3.118   2.497  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.104  -0.909   0.718  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.411   0.268   0.263  0.00  0.00           O+0
HETATM   36  H   UNK     0       0.498   4.725  -2.661  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.793   5.166  -1.552  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.797   5.945  -1.416  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.795   4.279   0.858  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.711   5.188   1.121  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.642   3.460   1.481  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.638   2.132  -0.140  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.879   1.921  -2.161  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.108   3.288  -2.915  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.051   1.957  -3.109  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.274   1.401  -4.082  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.989  -0.948  -3.961  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.808  -1.860  -2.458  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.905  -0.478  -2.511  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.173  -1.401  -1.386  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.177   1.504  -1.304  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.718   0.373  -2.886  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.054  -0.278  -2.878  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.835  -0.222  -1.293  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.482  -2.459  -2.398  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.061  -1.785   0.396  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.247   0.091   1.312  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.959   1.223   0.897  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.154  -0.573   3.241  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.244   0.903   3.032  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.977   0.867   2.527  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.718  -1.639   2.929  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.454  -0.893   1.377  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.726   0.412   3.828  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.382   1.271   2.316  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.133  -1.249   2.422  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.770   0.392   2.604  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.228  -0.462   0.377  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.103   1.104   7.063  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.492   1.845   7.149  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.627   0.116   7.181  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.700   2.465   3.572  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.264  -1.505   6.125  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.180  -2.062   4.883  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.236  -3.318   4.857  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.227  -1.867   4.810  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.391  -3.500   1.408  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.533  -4.135   3.016  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.442  -2.683   2.603  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.188  -4.002   2.902  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.601  -1.803   0.334  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   39   40   41                                             
CONECT    4    5    2   42                                                  
CONECT    5    6    4   43   44                                             
CONECT    6    7    5   45   46                                             
CONECT    7    9    8    6                                                  
CONECT    8    7   47   48   49                                             
CONECT    9    7   10   50                                                  
CONECT   10   35   11    9   51                                             
CONECT   11   12   10   52                                                  
CONECT   12   11   15   13                                                  
CONECT   13   12   14   53   54                                             
CONECT   14   13   55                                                       
CONECT   15   12   34   16   56                                             
CONECT   16   17   15   57   58                                             
CONECT   17   18   16   59   60                                             
CONECT   18   31   34   17   19                                             
CONECT   19   24   18   20   61                                             
CONECT   20   21   19   62   63                                             
CONECT   21   20   22   64   65                                             
CONECT   22   21   23   66   67                                             
CONECT   23   22   68                                                       
CONECT   24   19   25   29                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   69   70   71                                             
CONECT   27   25   28   72                                                  
CONECT   28   27                                                            
CONECT   29   24   30   73   74                                             
CONECT   30   29   31   75   76                                             
CONECT   31   18   33   32   30                                             
CONECT   32   31   77   78   79                                             
CONECT   33   31   80                                                       
CONECT   34   35   15   18   81                                             
CONECT   35   10   34                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  166    0
END

RDKit          3D

81 83  0  0  0  0  0  0  0  0999 V2000
    0.2875    4.9988   -1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    3.9518   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    4.2318    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    2.8320   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    2.4091   -2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    1.4839   -3.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.0803   -2.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.8543   -2.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₅

Average Mass

486.6930 Da

Monoisotopic Mass

486.33452 Da

IUPAC Name

2-[(1S,2R,2'S,4'aS,6S,7'aR)-2'-[(1Z)-2,6-dimethylhepta-1,5-dien-1-yl]-6-hydroxy-4'-(hydroxymethyl)-2-(3-hydroxypropyl)-6-methyl-4'a,5',6',7'a-tetrahydro-2'H-spiro[cyclohexane-1,7'-cyclopenta[b]pyran]-3-ylidene]propanal

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@@]([H])(O[C@]2([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]21[C@@]([H])(\C(=C(/C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O5/c1-20(2)8-6-9-21(3)16-24-17-23(19-33)26-12-14-30(28(26)35-24)27(10-7-15-31)25(22(4)18-32)11-13-29(30,5)34/h8,16-18,24,26-28,31,33-34H,6-7,9-15,19H2,1-5H3/b21-16-,25-22-/t24-,26-,27+,28+,29-,30-/m0/s1

InChI Key

UAIWZHQILBAHGX-HJZXUIQNSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Iris tectorum	JEOL database	Zhang, C.-L., et al, J. Nat. Prod. 77, 411 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Pyran
Tertiary alcohol
Enal
Cyclic alcohol
Alpha,beta-unsaturated aldehyde
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
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	3.68	ALOGPS
logP	3.66	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.38	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.15 m³·mol⁻¹	ChemAxon
Polarizability	55.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

76793791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137651365

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, C.-L., et al. (2014). Zhang, C.-L., et al, J. Nat. Prod. 77, 411 (2014). J. Nat. Prod..

Showing NP-Card for spirioiridotectal D (NP0043109)

MOL for NP0043109 (spirioiridotectal D)

3D MOL for NP0043109 (spirioiridotectal D)

3D SDF for NP0043109 (spirioiridotectal D)

3D-SDF for NP0043109 (spirioiridotectal D)

PDB for NP0043109 (spirioiridotectal D)

3D PDB for NP0043109 (spirioiridotectal D)

SMILES for NP0043109 (spirioiridotectal D)

INCHI for NP0043109 (spirioiridotectal D)

Structure for NP0043109 (spirioiridotectal D)

3D Structure for NP0043109 (spirioiridotectal D)