NP-MRD: Showing NP-Card for neoabiestrine A (NP0041531)

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Record Information

Version

2.0

Created at

2021-06-20 23:25:22 UTC

Updated at

2021-06-30 00:16:06 UTC

NP-MRD ID

NP0041531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neoabiestrine A

Provided By

JEOL Database JEOL Logo

Description

Neoabiestrine A belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. neoabiestrine A is found in Abies recurvata. neoabiestrine A was first documented in 2012 (Li, Y.-L., et al.). Based on a literature review very few articles have been published on Neoabiestrine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101253D          

 80 83  0  0  0  0            999 V2000
    4.0938    5.4226    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    4.1141    2.8966 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3980    3.7935    3.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1587    2.3194    3.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    1.5627    3.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.8526    3.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4883    0.4484    3.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6147    0.5442    5.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -0.2303    3.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0737    0.6233    3.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.6379    4.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8447   -2.4086    3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -1.8463    1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -2.3084    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -3.5679    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -4.0471   -1.0889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1751   -2.8911   -2.0535 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5215   -4.1254   -4.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9327   -1.4207   -4.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512   -1.2073   -3.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0426   -1.8030   -1.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2178   -1.2261   -0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0225   -4.6560   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7784   -4.3324   -5.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -2.5086   -5.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -0.7148   -5.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148   -1.6892   -3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -0.3444   -4.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310    0.0196   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.1005   -2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -3.2023   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945   -1.6049   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561   -2.7389   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0888   -0.1602    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 18  1  0  0  0  0
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 14 13  1  0  0  0  0
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  9 11  1  0  0  0  0
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 30 13  1  0  0  0  0
 17 16  1  0  0  0  0
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  9  7  1  0  0  0  0
 15 14  2  0  0  0  0
  7  6  1  0  0  0  0
 13 12  2  0  0  0  0
  6  4  1  0  0  0  0
 12 11  1  0  0  0  0
  4  3  1  0  0  0  0
  9 30  1  0  0  0  0
  4  5  2  0  0  0  0
 17 25  1  0  0  0  0
  3  2  1  0  0  0  0
 27 14  1  0  0  0  0
  2  1  1  0  0  0  0
 27 28  1  0  0  0  0
 18 19  1  1  0  0  0
 30 29  1  0  0  0  0
  9 10  1  1  0  0  0
 29 28  1  0  0  0  0
 18 20  1  0  0  0  0
  7  8  1  0  0  0  0
 25 26  1  1  0  0  0
  2 32  1  0  0  0  0
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 32 33  2  0  0  0  0
 25 24  1  0  0  0  0
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 29 75  1  0  0  0  0
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 34 80  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    4.0938    5.4226    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    4.1141    2.8966 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3980    3.7935    3.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    2.3194    3.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    1.5627    3.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.8526    3.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    0.4484    3.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6147    0.5442    5.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -0.2303    3.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0737    0.6233    3.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.6379    4.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -2.4086    3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -1.8463    1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -2.3084    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -3.5679    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -4.0471   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7784   -4.3324   -5.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -2.5086   -5.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0148   -1.6892   -3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -0.3444   -4.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310    0.0196   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.1005   -2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -3.2023   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945   -1.6049   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561   -2.7389   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -0.7796    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.7344   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.4614   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    1.2432    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244    0.9854    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -1.4373    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.7790    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.1602    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170    2.2575    4.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 21  1  0
 21 18  1  0
 21 22  1  0
 14 13  1  0
 30 31  1  6
  9 11  1  0
 25 27  1  0
 30 13  1  0
 17 16  1  0
 27 72  1  1
 16 15  1  0
  9  7  1  0
 15 14  2  0
  7  6  1  0
 13 12  2  0
  6  4  1  0
 12 11  1  0
  4  3  1  0
  9 30  1  0
  4  5  2  0
 17 25  1  0
  3  2  1  0
 27 14  1  0
  2  1  1  0
 27 28  1  0
 18 19  1  1
 30 29  1  0
  9 10  1  1
 29 28  1  0
 18 20  1  0
  7  8  1  0
 25 26  1  1
  2 32  1  0
 17 18  1  0
 32 33  2  0
 25 24  1  0
 32 34  1  0
 22 64  1  0
 16 54  1  0
 16 55  1  0
 29 75  1  0
 29 76  1  0
 28 73  1  0
 28 74  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 15 53  1  0
 12 52  1  0
 17 56  1  6
 24 67  1  0
 24 68  1  0
 23 65  1  0
 23 66  1  0
 21 63  1  6
 31 77  1  0
 31 78  1  0
 31 79  1  0
 11 50  1  0
 11 51  1  0
  7 43  1  6
  6 41  1  0
  6 42  1  0
  3 39  1  0
  3 40  1  0
  2 38  1  6
  1 35  1  0
  1 36  1  0
  1 37  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 34 80  1  0
M  END


  Mrv1652306212101253D          

 80 83  0  0  0  0            999 V2000
    4.0938    5.4226    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    4.1141    2.8966 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3980    3.7935    3.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1587    2.3194    3.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    1.5627    3.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.8526    3.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4883    0.4484    3.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6147    0.5442    5.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -0.2303    3.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0737    0.6233    3.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.6379    4.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8447   -2.4086    3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -1.8463    1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -2.3084    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -3.5679    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -4.0471   -1.0889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1751   -2.8911   -2.0535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6810   -3.3801   -3.4672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8528   -4.3843   -3.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   -4.1254   -4.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964   -2.1600   -4.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9327   -1.4207   -4.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512   -1.2073   -3.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4357   -0.6841   -2.3196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0426   -1.8030   -1.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3560   -2.3814   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -1.2261   -0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2004   -0.1032   -0.3966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6046    0.4686    0.9092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9539   -0.5997    1.8288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4120   -1.0162    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    4.2268    4.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    5.2830    4.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    3.0326    4.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216    5.3323    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    6.2546    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    5.6865    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318    3.3348    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    4.3735    3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    4.0252    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    2.5926    3.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    1.8814    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.2023    3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.4324    5.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    0.9196    5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    1.2255    5.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    0.6852    4.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    1.6484    3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    0.1955    3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.5791    5.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -2.1441    4.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -3.3173    3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726   -4.2905    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -4.7126   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -4.6560   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -2.3842   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896   -4.7460   -4.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -3.9562   -3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -5.2688   -2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -5.0889   -3.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -3.5402   -4.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -4.3324   -5.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -2.5086   -5.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -0.7148   -5.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148   -1.6892   -3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -0.3444   -4.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310    0.0196   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.1005   -2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -3.2023   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945   -1.6049   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561   -2.7389   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -0.7796    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.7344   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.4614   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    1.2432    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244    0.9854    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -1.4373    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.7790    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.1602    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170    2.2575    4.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 14 13  1  0  0  0  0
 30 31  1  6  0  0  0
  9 11  1  0  0  0  0
 25 27  1  0  0  0  0
 30 13  1  0  0  0  0
 17 16  1  0  0  0  0
 27 72  1  1  0  0  0
 16 15  1  0  0  0  0
  9  7  1  0  0  0  0
 15 14  2  0  0  0  0
  7  6  1  0  0  0  0
 13 12  2  0  0  0  0
  6  4  1  0  0  0  0
 12 11  1  0  0  0  0
  4  3  1  0  0  0  0
  9 30  1  0  0  0  0
  4  5  2  0  0  0  0
 17 25  1  0  0  0  0
  3  2  1  0  0  0  0
 27 14  1  0  0  0  0
  2  1  1  0  0  0  0
 27 28  1  0  0  0  0
 18 19  1  1  0  0  0
 30 29  1  0  0  0  0
  9 10  1  1  0  0  0
 29 28  1  0  0  0  0
 18 20  1  0  0  0  0
  7  8  1  0  0  0  0
 25 26  1  1  0  0  0
  2 32  1  0  0  0  0
 17 18  1  0  0  0  0
 32 33  2  0  0  0  0
 25 24  1  0  0  0  0
 32 34  1  0  0  0  0
 22 64  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  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
 15 53  1  0  0  0  0
 12 52  1  0  0  0  0
 17 56  1  6  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 21 63  1  6  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
  7 43  1  6  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  2 38  1  6  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 34 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])=C2C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-18(26(33)34)16-20(31)17-19(2)29(6)14-11-23-21-8-9-24-27(3,4)25(32)12-13-28(24,5)22(21)10-15-30(23,29)7/h8,11,18-19,22,24-25,32H,9-10,12-17H2,1-7H3,(H,33,34)/t18-,19-,22-,24+,25-,28-,29+,30-/m1/s1

> <INCHI_KEY>
MYZWPZZIHLPJJE-SSTYZWACSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.987987328290714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6R)-6-[(1S,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-14-yl]-2-methyl-4-oxoheptanoic acid

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
5.506838037333333

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.55417883384216

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6184326958730475

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068036898307626

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
137.144

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6R)-6-[(1S,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-14-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    4.0938    5.4226    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    4.1141    2.8966 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3980    3.7935    3.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    2.3194    3.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    1.5627    3.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.8526    3.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    0.4484    3.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6147    0.5442    5.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -0.2303    3.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0737    0.6233    3.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.6379    4.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -2.4086    3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -1.8463    1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -2.3084    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -3.5679    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -4.0471   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -2.8911   -2.0535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6810   -3.3801   -3.4672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8528   -4.3843   -3.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   -4.1254   -4.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964   -2.1600   -4.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9327   -1.4207   -4.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512   -1.2073   -3.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -0.6841   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426   -1.8030   -1.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3560   -2.3814   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -1.2261   -0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2004   -0.1032   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    0.4686    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539   -0.5997    1.8288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4120   -1.0162    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    4.2268    4.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    5.2830    4.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    3.0326    4.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216    5.3323    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    6.2546    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    5.6865    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318    3.3348    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    4.3735    3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    4.0252    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    2.5926    3.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    1.8814    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.2023    3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.4324    5.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    0.9196    5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    1.2255    5.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    0.6852    4.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    1.6484    3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    0.1955    3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.5791    5.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -2.1441    4.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -3.3173    3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726   -4.2905    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -4.7126   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -4.6560   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -2.3842   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896   -4.7460   -4.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -3.9562   -3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -5.2688   -2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -5.0889   -3.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -3.5402   -4.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -4.3324   -5.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -2.5086   -5.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -0.7148   -5.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148   -1.6892   -3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -0.3444   -4.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310    0.0196   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.1005   -2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -3.2023   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945   -1.6049   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561   -2.7389   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -0.7796    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.7344   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.4614   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    1.2432    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244    0.9854    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -1.4373    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.7790    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.1602    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170    2.2575    4.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 21  1  0
 21 18  1  0
 21 22  1  0
 14 13  1  0
 30 31  1  6
  9 11  1  0
 25 27  1  0
 30 13  1  0
 17 16  1  0
 27 72  1  1
 16 15  1  0
  9  7  1  0
 15 14  2  0
  7  6  1  0
 13 12  2  0
  6  4  1  0
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  4  3  1  0
  9 30  1  0
  4  5  2  0
 17 25  1  0
  3  2  1  0
 27 14  1  0
  2  1  1  0
 27 28  1  0
 18 19  1  1
 30 29  1  0
  9 10  1  1
 29 28  1  0
 18 20  1  0
  7  8  1  0
 25 26  1  1
  2 32  1  0
 17 18  1  0
 32 33  2  0
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 22 64  1  0
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 16 55  1  0
 29 75  1  0
 29 76  1  0
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 23 66  1  0
 21 63  1  6
 31 77  1  0
 31 78  1  0
 31 79  1  0
 11 50  1  0
 11 51  1  0
  7 43  1  6
  6 41  1  0
  6 42  1  0
  3 39  1  0
  3 40  1  0
  2 38  1  6
  1 35  1  0
  1 36  1  0
  1 37  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 34 80  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       4.094   5.423   2.129  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.892   4.114   2.897  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.398   3.793   3.018  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.159   2.319   3.297  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.102   1.563   3.538  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.710   1.853   3.250  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.488   0.448   3.850  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.615   0.544   5.386  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.860  -0.230   3.387  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.074   0.623   3.856  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.006  -1.638   4.060  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.845  -2.409   3.097  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.826  -1.846   1.884  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.482  -2.308   0.685  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.331  -3.568   0.245  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.820  -4.047  -1.089  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.175  -2.891  -2.054  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.681  -3.380  -3.467  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.853  -4.384  -3.415  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.522  -4.125  -4.186  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.096  -2.160  -4.338  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.933  -1.421  -4.723  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.051  -1.207  -3.618  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.436  -0.684  -2.320  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.043  -1.803  -1.323  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.356  -2.381  -0.719  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.218  -1.226  -0.092  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.200  -0.103  -0.397  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.605   0.469   0.909  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.954  -0.600   1.829  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.412  -1.016   1.229  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.515   4.227   4.279  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.775   5.283   4.837  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.750   3.033   4.867  0.00  0.00           O+0
HETATM   35  H   UNK     0       3.722   5.332   1.103  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.567   6.255   2.609  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.156   5.686   2.080  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.432   3.335   2.344  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.932   4.373   3.823  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.888   4.025   2.076  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.101   2.593   3.783  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.428   1.881   2.197  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.312  -0.202   3.532  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.500  -0.432   5.865  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.603   0.920   5.674  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.126   1.226   5.815  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.125   0.685   4.948  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.022   1.648   3.478  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.027   0.196   3.527  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.494  -1.579   5.039  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.041  -2.144   4.184  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.370  -3.317   3.355  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.773  -4.290   0.836  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.672  -4.713  -0.920  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.022  -4.656  -1.529  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.219  -2.384  -2.267  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.090  -4.746  -4.424  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.775  -3.956  -3.027  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.611  -5.269  -2.819  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.304  -5.089  -3.713  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.596  -3.540  -4.184  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.778  -4.332  -5.232  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.566  -2.509  -5.267  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.220  -0.715  -5.327  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.015  -1.689  -3.429  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.257  -0.344  -4.264  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.131   0.020  -1.845  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.554  -0.101  -2.604  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.176  -3.202  -0.019  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.894  -1.605  -0.161  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.056  -2.739  -1.471  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.956  -0.780   0.593  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.690   0.734  -0.904  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.403  -0.461  -1.057  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.878   1.243   0.642  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.424   0.985   1.417  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.306  -1.437   0.222  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.912  -1.779   1.837  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.089  -0.160   1.143  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.417   2.257   4.351  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1   32   38                                             
CONECT    3    4    2   39   40                                             
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   41   42                                             
CONECT    7    9    6    8   43                                             
CONECT    8    7   44   45   46                                             
CONECT    9   11    7   30   10                                             
CONECT   10    9   47   48   49                                             
CONECT   11    9   12   50   51                                             
CONECT   12   13   11   52                                                  
CONECT   13   14   30   12                                                  
CONECT   14   13   15   27                                                  
CONECT   15   16   14   53                                                  
CONECT   16   17   15   54   55                                             
CONECT   17   16   25   18   56                                             
CONECT   18   21   19   20   17                                             
CONECT   19   18   57   58   59                                             
CONECT   20   18   60   61   62                                             
CONECT   21   23   18   22   63                                             
CONECT   22   21   64                                                       
CONECT   23   24   21   65   66                                             
CONECT   24   23   25   67   68                                             
CONECT   25   27   17   26   24                                             
CONECT   26   25   69   70   71                                             
CONECT   27   25   72   14   28                                             
CONECT   28   27   29   73   74                                             
CONECT   29   30   28   75   76                                             
CONECT   30   31   13    9   29                                             
CONECT   31   30   77   78   79                                             
CONECT   32    2   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   80                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   34                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
    4.0938    5.4226    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    4.1141    2.8966 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3980    3.7935    3.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    2.3194    3.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    1.5627    3.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.8526    3.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    0.4484    3.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6147    0.5442    5.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -0.2303    3.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0737    0.6233    3.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.6379    4.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -2.4086    3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8198   -4.0471   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -2.8911   -2.0535 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5215   -4.1254   -4.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6046    0.4686    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4170    2.2575    4.3506 H   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

C₃₀H₄₆O₄

Average Mass

470.6940 Da

Monoisotopic Mass

470.33961 Da

IUPAC Name

(2R,6R)-6-[(1S,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-14-yl]-2-methyl-4-oxoheptanoic acid

Traditional Name

(2R,6R)-6-[(1S,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-14-yl]-2-methyl-4-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])=C2C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O4/c1-18(26(33)34)16-20(31)17-19(2)29(6)14-11-23-21-8-9-24-27(3,4)25(32)12-13-28(24,5)22(21)10-15-30(23,29)7/h8,11,18-19,22,24-25,32H,9-10,12-17H2,1-7H3,(H,33,34)/t18-,19-,22-,24+,25-,28-,29+,30-/m1/s1

InChI Key

MYZWPZZIHLPJJE-SSTYZWACSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 40 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 40 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Abies recurvata	JEOL database	Li, Y.-L., et al, Phytochem. 81, 159 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

23-oxosteroid
Monohydroxy bile acid, alcohol, or derivatives
Steroid acid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
3-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-7-steroid
Medium-chain keto acid
Gamma-keto acid
Keto acid
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
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	6.55	ALOGPS
logP	5.51	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.14 m³·mol⁻¹	ChemAxon
Polarizability	55.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

58132713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66560960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, Y.-L., et al. (2012). Li, Y.-L., et al, Phytochem. 81, 159 (2012). Phytochem..

Showing NP-Card for neoabiestrine A (NP0041531)

MOL for NP0041531 (neoabiestrine A)

3D MOL for NP0041531 (neoabiestrine A)

3D SDF for NP0041531 (neoabiestrine A)

3D-SDF for NP0041531 (neoabiestrine A)

PDB for NP0041531 (neoabiestrine A)

3D PDB for NP0041531 (neoabiestrine A)

SMILES for NP0041531 (neoabiestrine A)

INCHI for NP0041531 (neoabiestrine A)

Structure for NP0041531 (neoabiestrine A)

3D Structure for NP0041531 (neoabiestrine A)