NP-MRD: Showing NP-Card for empetrikajaforin (NP0041317)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:15:32 UTC

Updated at

2021-06-30 00:15:45 UTC

NP-MRD ID

NP0041317

Secondary Accession Numbers

None

Natural Product Identification

Common Name

empetrikajaforin

Provided By

JEOL Database JEOL Logo

Description

empetrikajaforin is found in Hypericum empetrifolium. empetrikajaforin was first documented in 2012 (Schmidt, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101153D          

 81 83  0  0  0  0            999 V2000
   -1.7071   -0.3004   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -0.3490   -1.7816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5522   -0.6403   -0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8147   -0.9061    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.5550    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    1.6399    0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    0.4946    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -0.6093    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -1.6313    1.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -2.5639    2.5352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7539   -3.7355    1.8516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0255   -4.9877    2.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3211   -5.0613    1.6497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1182   -3.9092    2.2794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1200   -3.3157    3.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8082   -2.4410    4.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -4.5838    3.8393 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8166   -4.3272    4.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -5.6175    4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.6067    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    0.4791    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.3411    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    1.6243    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    2.8177   -0.1682 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2209    2.5773   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    2.5677   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    2.8925   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    2.2032   -3.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4546    0.7855   -3.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5347   -0.2936   -2.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -0.9523   -3.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -2.0019   -2.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -0.7112   -5.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.6146    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    2.7389   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -1.2262   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -0.1750   -3.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.5383   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.6005   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -1.1335   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -1.5360   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -1.8145    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -0.0761    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -1.0328    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -2.0382    3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -3.7518    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -3.6781    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -5.9023    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -4.9344    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -6.0205    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -3.1893    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -4.2848    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -2.9986    4.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -2.0494    5.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -1.5856    3.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -3.6326    4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -3.9217    5.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -5.2652    4.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -6.5533    4.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -5.2462    5.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -5.8762    4.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -1.4453    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    0.9589    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    3.0339    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    3.7226   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    2.3460   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    3.2673   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053    3.6678   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    2.0034   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    2.3046   -3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.9306   -3.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    0.6130   -4.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073    0.7056   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.5406   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -2.9645   -3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -2.1460   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.7149   -3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.1070   -5.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -0.4563   -5.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -1.6139   -5.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    2.7150   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  2  0  0  0  0
  5  6  2  0  0  0  0
 25 26  2  0  0  0  0
  5  3  1  0  0  0  0
 23 34  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
 26 28  1  0  0  0  0
  8 20  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 28 29  1  0  0  0  0
 10 15  1  0  0  0  0
 21 23  1  0  0  0  0
 15 14  1  0  0  0  0
 29 30  1  0  0  0  0
 14 13  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 30 31  2  3  0  0  0
 15 17  1  0  0  0  0
 12 17  1  0  0  0  0
 34  7  1  0  0  0  0
 17 18  1  1  0  0  0
 31 32  1  0  0  0  0
 17 19  1  0  0  0  0
 23 24  1  0  0  0  0
 15 16  1  1  0  0  0
 31 33  1  0  0  0  0
 10 45  1  1  0  0  0
 22 63  1  0  0  0  0
 20 62  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 35 81  1  0  0  0  0
  3 41  1  6  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  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
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 12 48  1  1  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
M  END

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
   -1.7071   -0.3004   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -0.3490   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -0.6403   -0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8147   -0.9061    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.5550    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    1.6399    0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    0.4946    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -0.6093    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -1.6313    1.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -2.5639    2.5352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7539   -3.7355    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -4.9877    2.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3211   -5.0613    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -3.9092    2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -3.3157    3.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8082   -2.4410    4.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -4.5838    3.8393 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8166   -4.3272    4.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -5.6175    4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.6067    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    0.4791    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.3411    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    1.6243    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    2.8177   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    2.5773   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    2.5677   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    2.8925   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    2.2032   -3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    0.7855   -3.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.2936   -2.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -0.9523   -3.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -2.0019   -2.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -0.7112   -5.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.6146    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    2.7389   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -1.2262   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -0.1750   -3.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.5383   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.6005   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -1.1335   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -1.5360   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -1.8145    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -0.0761    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -1.0328    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -2.0382    3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -3.7518    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -3.6781    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -5.9023    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -4.9344    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -6.0205    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -3.1893    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -4.2848    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -2.9986    4.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -2.0494    5.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -1.5856    3.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -3.6326    4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -3.9217    5.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -5.2652    4.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -6.5533    4.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -5.2462    5.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -5.8762    4.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -1.4453    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    0.9589    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    3.0339    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    3.7226   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    2.3460   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    3.2673   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053    3.6678   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    2.0034   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    2.3046   -3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.9306   -3.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    0.6130   -4.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073    0.7056   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.5406   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -2.9645   -3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -2.1460   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.7149   -3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.1070   -5.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -0.4563   -5.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -1.6139   -5.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    2.7150   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 21 22  1  0
 24 25  1  0
  7  5  1  0
  7  8  2  0
  5  6  2  0
 25 26  2  0
  5  3  1  0
 23 34  2  0
  3  2  1  0
  3  4  1  0
 26 28  1  0
  8 20  1  0
  2  1  1  0
 26 27  1  0
  9 10  1  0
 20 21  2  0
 10 11  1  0
 28 29  1  0
 10 15  1  0
 21 23  1  0
 15 14  1  0
 29 30  1  0
 14 13  1  0
  8  9  1  0
 11 12  1  0
 12 13  1  0
 30 31  2  3
 15 17  1  0
 12 17  1  0
 34  7  1  0
 17 18  1  1
 31 32  1  0
 17 19  1  0
 23 24  1  0
 15 16  1  1
 31 33  1  0
 10 45  1  1
 22 63  1  0
 20 62  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 28 70  1  0
 28 71  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
  3 41  1  6
  2 39  1  0
  2 40  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 11 46  1  0
 11 47  1  0
 14 51  1  0
 14 52  1  0
 13 49  1  0
 13 50  1  0
 12 48  1  1
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
M  END


  Mrv1652306212101153D          

 81 83  0  0  0  0            999 V2000
   -1.7071   -0.3004   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -0.3490   -1.7816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5522   -0.6403   -0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8147   -0.9061    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.5550    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    1.6399    0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    0.4946    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -0.6093    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -1.6313    1.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -2.5639    2.5352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7539   -3.7355    1.8516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0255   -4.9877    2.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3211   -5.0613    1.6497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1182   -3.9092    2.2794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1200   -3.3157    3.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8082   -2.4410    4.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -4.5838    3.8393 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8166   -4.3272    4.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -5.6175    4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.6067    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    0.4791    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.3411    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    1.6243    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    2.8177   -0.1682 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2209    2.5773   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    2.5677   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    2.8925   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    2.2032   -3.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4546    0.7855   -3.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5347   -0.2936   -2.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -0.9523   -3.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -2.0019   -2.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -0.7112   -5.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.6146    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    2.7389   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -1.2262   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -0.1750   -3.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.5383   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.6005   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -1.1335   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -1.5360   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -1.8145    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -0.0761    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -1.0328    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -2.0382    3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -3.7518    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -3.6781    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -5.9023    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -4.9344    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -6.0205    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -3.1893    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -4.2848    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -2.9986    4.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -2.0494    5.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -1.5856    3.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -3.6326    4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -3.9217    5.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -5.2652    4.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -6.5533    4.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -5.2462    5.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -5.8762    4.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -1.4453    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    0.9589    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    3.0339    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    3.7226   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    2.3460   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    3.2673   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053    3.6678   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    2.0034   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    2.3046   -3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.9306   -3.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    0.6130   -4.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073    0.7056   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.5406   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -2.9645   -3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -2.1460   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.7149   -3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.1070   -5.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -0.4563   -5.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -1.6139   -5.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    2.7150   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  2  0  0  0  0
  5  6  2  0  0  0  0
 25 26  2  0  0  0  0
  5  3  1  0  0  0  0
 23 34  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
 26 28  1  0  0  0  0
  8 20  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 28 29  1  0  0  0  0
 10 15  1  0  0  0  0
 21 23  1  0  0  0  0
 15 14  1  0  0  0  0
 29 30  1  0  0  0  0
 14 13  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 30 31  2  3  0  0  0
 15 17  1  0  0  0  0
 12 17  1  0  0  0  0
 34  7  1  0  0  0  0
 17 18  1  1  0  0  0
 31 32  1  0  0  0  0
 17 19  1  0  0  0  0
 23 24  1  0  0  0  0
 15 16  1  1  0  0  0
 31 33  1  0  0  0  0
 10 45  1  1  0  0  0
 22 63  1  0  0  0  0
 20 62  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 35 81  1  0  0  0  0
  3 41  1  6  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  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
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 12 48  1  1  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041317

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[C@]2([H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])=C(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(O[H])=C1C([H])([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/C31H46O4/c1-9-21(5)28(33)27-25(35-26-17-22-15-16-31(26,8)30(22,6)7)18-24(32)23(29(27)34)14-13-20(4)12-10-11-19(2)3/h11,13,18,21-22,26,32,34H,9-10,12,14-17H2,1-8H3/b20-13+/t21-,22-,26+,31+/m0/s1

> <INCHI_KEY>
AKMWTVSHQOFVPD-DPFUOAOFSA-N

> <FORMULA>
C31H46O4

> <MOLECULAR_WEIGHT>
482.705

> <EXACT_MASS>
482.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.85919546226095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-{[(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]oxy}phenyl}-2-methylbutan-1-one

> <ALOGPS_LOGP>
7.87

> <JCHEM_LOGP>
9.000498443333335

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.698904708812524

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.721976426036961

> <JCHEM_PKA_STRONGEST_BASIC>
-4.713723832202516

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
145.78660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-{[(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]oxy}phenyl}-2-methylbutan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
   -1.7071   -0.3004   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -0.3490   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -0.6403   -0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8147   -0.9061    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.5550    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    1.6399    0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    0.4946    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -0.6093    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -1.6313    1.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -2.5639    2.5352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7539   -3.7355    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -4.9877    2.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3211   -5.0613    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -3.9092    2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -3.3157    3.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8082   -2.4410    4.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -4.5838    3.8393 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8166   -4.3272    4.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -5.6175    4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.6067    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    0.4791    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.3411    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    1.6243    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    2.8177   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    2.5773   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    2.5677   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    2.8925   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    2.2032   -3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    0.7855   -3.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.2936   -2.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -0.9523   -3.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -2.0019   -2.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -0.7112   -5.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.6146    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    2.7389   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -1.2262   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -0.1750   -3.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.5383   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.6005   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -1.1335   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -1.5360   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -1.8145    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -0.0761    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -1.0328    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -2.0382    3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -3.7518    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -3.6781    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -5.9023    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -4.9344    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -6.0205    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -3.1893    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -4.2848    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -2.9986    4.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -2.0494    5.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -1.5856    3.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -3.6326    4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -3.9217    5.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -5.2652    4.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -6.5533    4.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -5.2462    5.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -5.8762    4.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -1.4453    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    0.9589    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    3.0339    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    3.7226   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    2.3460   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    3.2673   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053    3.6678   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    2.0034   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    2.3046   -3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.9306   -3.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    0.6130   -4.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073    0.7056   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.5406   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -2.9645   -3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -2.1460   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.7149   -3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.1070   -5.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -0.4563   -5.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -1.6139   -5.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    2.7150   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 21 22  1  0
 24 25  1  0
  7  5  1  0
  7  8  2  0
  5  6  2  0
 25 26  2  0
  5  3  1  0
 23 34  2  0
  3  2  1  0
  3  4  1  0
 26 28  1  0
  8 20  1  0
  2  1  1  0
 26 27  1  0
  9 10  1  0
 20 21  2  0
 10 11  1  0
 28 29  1  0
 10 15  1  0
 21 23  1  0
 15 14  1  0
 29 30  1  0
 14 13  1  0
  8  9  1  0
 11 12  1  0
 12 13  1  0
 30 31  2  3
 15 17  1  0
 12 17  1  0
 34  7  1  0
 17 18  1  1
 31 32  1  0
 17 19  1  0
 23 24  1  0
 15 16  1  1
 31 33  1  0
 10 45  1  1
 22 63  1  0
 20 62  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 28 70  1  0
 28 71  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
  3 41  1  6
  2 39  1  0
  2 40  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 11 46  1  0
 11 47  1  0
 14 51  1  0
 14 52  1  0
 13 49  1  0
 13 50  1  0
 12 48  1  1
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 16 53  1  0
 16 54  1  0
 16 55  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      -1.707  -0.300  -2.700  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.922  -0.349  -1.782  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.552  -0.640  -0.317  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.815  -0.906   0.503  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.826   0.555   0.291  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.389   1.640   0.467  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.361   0.495   0.549  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.259  -0.609   1.155  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.538  -1.631   1.601  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.011  -2.564   2.535  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.754  -3.736   1.852  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.026  -4.988   2.397  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.321  -5.061   1.650  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.118  -3.909   2.279  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.120  -3.316   3.315  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.808  -2.441   4.347  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.380  -4.584   3.839  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.817  -4.327   4.777  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.270  -5.617   4.559  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.652  -0.607   1.270  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.408   0.479   0.822  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.763   0.341   0.941  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.808   1.624   0.288  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.623   2.818  -0.168  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.221   2.577  -1.529  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.518   2.568  -1.899  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.683   2.893  -1.005  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.881   2.203  -3.330  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.455   0.786  -3.488  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.535  -0.294  -2.977  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.581  -0.952  -3.664  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.737  -2.002  -2.989  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.240  -0.711  -5.108  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.410   1.615   0.163  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.183   2.739  -0.365  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.127  -1.226  -2.634  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.027  -0.175  -3.739  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.050   0.538  -2.453  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.465   0.601  -1.861  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.595  -1.133  -2.148  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.927  -1.536  -0.298  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.319  -1.815   0.157  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.526  -0.076   0.427  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.574  -1.033   1.564  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.650  -2.038   3.255  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.806  -3.752   2.157  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.728  -3.678   0.758  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.617  -5.902   2.310  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.210  -4.934   0.568  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.822  -6.021   1.816  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.433  -3.189   1.522  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.031  -4.285   2.756  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.574  -2.999   4.896  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.093  -2.049   5.077  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.299  -1.586   3.870  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.563  -3.633   4.387  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.476  -3.922   5.736  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.346  -5.265   4.982  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.720  -6.553   4.711  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.573  -5.246   5.544  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.189  -5.876   4.027  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.196  -1.445   1.690  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.188   0.959   0.321  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.377   3.034   0.594  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.006   3.723  -0.213  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.471   2.346  -2.288  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.383   3.267  -0.025  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.305   3.668  -1.465  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.301   2.003  -0.846  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.004   2.305  -3.983  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.610   2.931  -3.709  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.704   0.613  -4.541  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.407   0.706  -2.950  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.677  -0.541  -1.925  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.851  -2.965  -3.498  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.013  -2.146  -1.939  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.681  -1.715  -3.018  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.810   0.107  -5.555  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.180  -0.456  -5.206  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.434  -1.614  -5.696  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.140   2.715  -0.137  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1   39   40                                             
CONECT    3    5    2    4   41                                             
CONECT    4    3   42   43   44                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    5    8   34                                                  
CONECT    8    7   20    9                                                  
CONECT    9   10    8                                                       
CONECT   10    9   11   15   45                                             
CONECT   11   10   12   46   47                                             
CONECT   12   11   13   17   48                                             
CONECT   13   14   12   49   50                                             
CONECT   14   15   13   51   52                                             
CONECT   15   10   14   17   16                                             
CONECT   16   15   53   54   55                                             
CONECT   17   15   12   18   19                                             
CONECT   18   17   56   57   58                                             
CONECT   19   17   59   60   61                                             
CONECT   20    8   21   62                                                  
CONECT   21   22   20   23                                                  
CONECT   22   21   63                                                       
CONECT   23   34   21   24                                                  
CONECT   24   25   23   64   65                                             
CONECT   25   24   26   66                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   67   68   69                                             
CONECT   28   26   29   70   71                                             
CONECT   29   28   30   72   73                                             
CONECT   30   29   31   74                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   75   76   77                                             
CONECT   33   31   78   79   80                                             
CONECT   34   35   23    7                                                  
CONECT   35   34   81                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
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
   -1.7071   -0.3004   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -0.3490   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -0.6403   -0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8147   -0.9061    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.5550    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    1.6399    0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    0.4946    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -0.6093    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -1.6313    1.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -2.5639    2.5352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7539   -3.7355    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -4.9877    2.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3211   -5.0613    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -3.9092    2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -3.3157    3.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8082   -2.4410    4.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -4.5838    3.8393 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8166   -4.3272    4.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -5.6175    4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.6067    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    0.4791    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.3411    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    1.6243    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    2.8177   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    2.5773   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    2.5677   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    2.8925   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    2.2032   -3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    0.7855   -3.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.2936   -2.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -0.9523   -3.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -2.0019   -2.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -0.7112   -5.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.6146    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    2.7389   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -1.2262   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -0.1750   -3.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.5383   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.6005   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -1.1335   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -1.5360   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -1.8145    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -0.0761    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -1.0328    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -2.0382    3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -3.7518    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -3.6781    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -5.9023    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -4.9344    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -6.0205    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -3.1893    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -4.2848    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -2.9986    4.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -2.0494    5.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -1.5856    3.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -3.6326    4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -3.9217    5.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -5.2652    4.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -6.5533    4.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -5.2462    5.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -5.8762    4.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -1.4453    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    0.9589    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    3.0339    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    3.7226   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    2.3460   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    3.2673   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053    3.6678   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    2.0034   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    2.3046   -3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.9306   -3.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    0.6130   -4.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073    0.7056   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.5406   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -2.9645   -3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -2.1460   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.7149   -3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.1070   -5.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -0.4563   -5.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -1.6139   -5.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    2.7150   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 21 22  1  0
 24 25  1  0
  7  5  1  0
  7  8  2  0
  5  6  2  0
 25 26  2  0
  5  3  1  0
 23 34  2  0
  3  2  1  0
  3  4  1  0
 26 28  1  0
  8 20  1  0
  2  1  1  0
 26 27  1  0
  9 10  1  0
 20 21  2  0
 10 11  1  0
 28 29  1  0
 10 15  1  0
 21 23  1  0
 15 14  1  0
 29 30  1  0
 14 13  1  0
  8  9  1  0
 11 12  1  0
 12 13  1  0
 30 31  2  3
 15 17  1  0
 12 17  1  0
 34  7  1  0
 17 18  1  1
 31 32  1  0
 17 19  1  0
 23 24  1  0
 15 16  1  1
 31 33  1  0
 10 45  1  1
 22 63  1  0
 20 62  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 28 70  1  0
 28 71  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
  3 41  1  6
  2 39  1  0
  2 40  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 11 46  1  0
 11 47  1  0
 14 51  1  0
 14 52  1  0
 13 49  1  0
 13 50  1  0
 12 48  1  1
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆O₄

Average Mass

482.7050 Da

Monoisotopic Mass

482.33961 Da

IUPAC Name

(2S)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-{[(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]oxy}phenyl}-2-methylbutan-1-one

Traditional Name

(2S)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-{[(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]oxy}phenyl}-2-methylbutan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[C@]2([H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])=C(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(O[H])=C1C([H])([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/C31H46O4/c1-9-21(5)28(33)27-25(35-26-17-22-15-16-31(26,8)30(22,6)7)18-24(32)23(29(27)34)14-13-20(4)12-10-11-19(2)3/h11,13,18,21-22,26,32,34H,9-10,12,14-17H2,1-8H3/b20-13+/t21-,22-,26+,31+/m0/s1

InChI Key

AKMWTVSHQOFVPD-DPFUOAOFSA-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
Hypericum empetrifolium	JEOL database	Schmidt, S., et al, Phytochem. 77, 218 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.87	ALOGPS
logP	9	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	7.72	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.79 m³·mol⁻¹	ChemAxon
Polarizability	56.86 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Schmidt, S., et al. (2012). Schmidt, S., et al, Phytochem. 77, 218 (2012). Phytochem..

Showing NP-Card for empetrikajaforin (NP0041317)

MOL for NP0041317 (empetrikajaforin)

3D MOL for NP0041317 (empetrikajaforin)

3D SDF for NP0041317 (empetrikajaforin)

3D-SDF for NP0041317 (empetrikajaforin)

PDB for NP0041317 (empetrikajaforin)

3D PDB for NP0041317 (empetrikajaforin)

SMILES for NP0041317 (empetrikajaforin)

INCHI for NP0041317 (empetrikajaforin)

Structure for NP0041317 (empetrikajaforin)

3D Structure for NP0041317 (empetrikajaforin)