NP-MRD: Showing NP-Card for Episterol (NP0003105)

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Record Information

Version

1.0

Created at

2020-12-09 00:11:43 UTC

Updated at

2021-07-15 16:45:31 UTC

NP-MRD ID

NP0003105

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Episterol

Provided By

NPAtlas

Description

Episterol is found in Arabidopsis thaliana and Microsporum sp.. It was first documented in 1999 (PMID: 10589983). Based on a literature review very few articles have been published on (1R,2S,5S,7R,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306242117453D          

 75 78  0  0  0  0            999 V2000
    5.1831   -2.4868    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -1.1317    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.3362   -0.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4159    0.5545   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4319    1.3630   -0.7699 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1662    2.2621   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.8523   -1.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1664   -0.1998   -2.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3490   -0.5576   -2.4602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9639    0.2233   -1.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1147   -0.3350   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -1.4252   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -1.9471   -0.2798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6275   -0.8103    0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3783   -0.0011   -0.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3939    0.9065   -0.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6883    0.4185   -0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725    1.0166    1.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5932    1.2740    1.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7518    0.0827    1.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4779   -0.6966    2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.5105    0.5248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3429    0.6719    1.4828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1394    1.2230    0.7519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1862    0.3158   -0.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4697   -1.0581    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3702   -0.5555    0.8386 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8781    0.2278    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069    0.3214   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -3.0613    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -3.0017   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.0874   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    0.2279   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.0308    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    1.3086    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.1870   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    3.0840   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    2.7076   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    1.6727   -2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.7492   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.2359   -3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.1135   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -1.6547   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -0.2109   -3.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    1.2464   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -1.9594   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -2.5979    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903   -2.4997   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238   -1.2401    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9271   -0.7028   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    0.6215   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362    1.9223   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9744    0.4777   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853    1.9423    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4523    0.1936    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    2.1417    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    1.5539    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -1.5296    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.1504    2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -0.0215    3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    1.5428    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.2040    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    1.4755    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    2.2566    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    1.2435    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -1.7679   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -1.4974   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.0607    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477   -1.3974    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    0.0069    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.0013    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    1.3137    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    1.3312   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249    0.3373    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1875   -0.1774   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25  7  1  0  0  0  0
 25 10  1  0  0  0  0
 22 11  1  0  0  0  0
 20 14  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  1  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  6  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  6  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  1  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  6  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  6  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  1  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    5.1831   -2.4868    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -1.1317    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.3362   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    0.5545   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    1.3630   -0.7699 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1662    2.2621   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.8523   -1.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1664   -0.1998   -2.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -0.5576   -2.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    0.2233   -1.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1147   -0.3350   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -1.4252   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -1.9471   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -0.8103    0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3783   -0.0011   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3939    0.9065   -0.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6883    0.4185   -0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725    1.0166    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932    1.2740    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    0.0827    1.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4779   -0.6966    2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.5105    0.5248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3429    0.6719    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    1.2230    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    0.3158   -0.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4697   -1.0581    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3702   -0.5555    0.8386 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8781    0.2278    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069    0.3214   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -3.0613    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -3.0017   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.0874   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    0.2279   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.0308    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    1.3086    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.1870   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    3.0840   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    2.7076   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    1.6727   -2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.7492   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.2359   -3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.1135   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -1.6547   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -0.2109   -3.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    1.2464   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -1.9594   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -2.5979    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903   -2.4997   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238   -1.2401    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9271   -0.7028   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3449    2.1417    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    1.5539    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -1.5296    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.1504    2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6554    1.5428    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6791    1.4755    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    2.2566    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    1.2435    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -1.7679   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -1.4974   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.0607    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477   -1.3974    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    0.0069    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.0013    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    1.3137    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    1.3312   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249    0.3373    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1875   -0.1774   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
  2 27  1  0
 27 28  1  0
 27 29  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  1
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  6
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  1
 15 50  1  0
 15 51  1  0
 16 52  1  6
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  6
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  1
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END


  Mrv1652306242117453D          

 75 78  0  0  0  0            999 V2000
    5.1831   -2.4868    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -1.1317    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.3362   -0.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4159    0.5545   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4319    1.3630   -0.7699 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1662    2.2621   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.8523   -1.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1664   -0.1998   -2.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3490   -0.5576   -2.4602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9639    0.2233   -1.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1147   -0.3350   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -1.4252   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -1.9471   -0.2798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6275   -0.8103    0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3783   -0.0011   -0.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3939    0.9065   -0.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6883    0.4185   -0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725    1.0166    1.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5932    1.2740    1.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7518    0.0827    1.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4779   -0.6966    2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.5105    0.5248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3429    0.6719    1.4828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1394    1.2230    0.7519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1862    0.3158   -0.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4697   -1.0581    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3702   -0.5555    0.8386 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8781    0.2278    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069    0.3214   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -3.0613    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -3.0017   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.0874   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    0.2279   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.0308    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    1.3086    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.1870   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    3.0840   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    2.7076   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    1.6727   -2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.7492   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.2359   -3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.1135   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -1.6547   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -0.2109   -3.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    1.2464   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -1.9594   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -2.5979    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903   -2.4997   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238   -1.2401    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6664    0.6215   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362    1.9223   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9744    0.4777   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853    1.9423    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4523    0.1936    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    2.1417    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    1.5539    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -1.5296    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.1504    2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -0.0215    3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    1.5428    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.2040    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    1.4755    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    2.2566    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    1.2435    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -1.7679   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -1.4974   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.0607    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477   -1.3974    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    0.0069    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.0013    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    1.3137    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    1.3312   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249    0.3373    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1875   -0.1774   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25  7  1  0  0  0  0
 25 10  1  0  0  0  0
 22 11  1  0  0  0  0
 20 14  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  1  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  6  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  6  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  1  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  6  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  6  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  1  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003105

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C([H])([H])[C@]2([H])C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21-,22+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
BTCAEOLDEYPGGE-XLOMHNBOSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.675

> <EXACT_MASS>
398.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
50.62642938285637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7R,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
7.052262316

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.94259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7R,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.183  -2.487   0.026  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.276  -1.132   0.044  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.316  -0.336  -0.791  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.416   0.555  -0.031  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.432   1.363  -0.770  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.166   2.262  -1.781  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.221   0.852  -1.339  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.166  -0.200  -2.371  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.349  -0.558  -2.460  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.964   0.223  -1.384  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.115  -0.335  -0.669  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.730  -1.425  -1.029  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.879  -1.947  -0.280  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.628  -0.810   0.328  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.378  -0.001  -0.710  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.394   0.907  -0.049  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.688   0.419  -0.178  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.072   1.017   1.415  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.593   1.274   1.583  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.752   0.083   1.172  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.478  -0.697   2.466  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.504   0.510   0.525  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.343   0.672   1.483  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.139   1.223   0.752  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.186   0.316  -0.364  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.470  -1.058   0.130  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.370  -0.556   0.839  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.878   0.228   2.013  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.207   0.321  -0.098  0.00  0.00           C+0
HETATM   30  H   UNK     0       5.866  -3.061   0.620  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.443  -3.002  -0.567  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.800  -1.087  -1.419  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.966   0.228  -1.523  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.979  -0.031   0.812  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.092   1.309   0.494  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.080   2.187  -0.004  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.493   3.084  -2.103  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.066   2.708  -1.357  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.370   1.673  -2.717  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.658   1.749  -1.814  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.478   0.236  -3.348  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.722  -1.113  -2.234  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.460  -1.655  -2.433  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.727  -0.211  -3.442  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.229   1.246  -1.742  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.366  -1.959  -1.927  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.506  -2.598   0.538  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.590  -2.500  -0.941  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.424  -1.240   1.005  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.927  -0.703  -1.362  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.666   0.622  -1.291  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.336   1.922  -0.514  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.974   0.478  -1.141  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.585   1.942   1.784  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.452   0.194   2.026  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.345   2.142   0.944  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.351   1.554   2.628  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.777  -1.530   2.281  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.452  -1.150   2.741  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.186  -0.022   3.272  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.655   1.543   0.083  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.146  -0.204   2.094  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.679   1.476   2.203  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.394   2.257   0.444  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.698   1.244   1.460  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.321  -1.768  -0.191  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.426  -1.497  -0.273  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.492  -1.061   1.249  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.048  -1.397   1.194  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.553   0.007   2.910  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.833   0.001   2.279  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.005   1.314   1.795  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.788   1.331  -0.189  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.225   0.337   0.305  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.188  -0.177  -1.099  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5   34   35                                             
CONECT    5    4    6    7   36                                             
CONECT    6    5   37   38   39                                             
CONECT    7    5    8   25   40                                             
CONECT    8    7    9   41   42                                             
CONECT    9    8   10   43   44                                             
CONECT   10    9   11   25   45                                             
CONECT   11   10   12   22                                                  
CONECT   12   11   13   46                                                  
CONECT   13   12   14   47   48                                             
CONECT   14   13   15   20   49                                             
CONECT   15   14   16   50   51                                             
CONECT   16   15   17   18   52                                             
CONECT   17   16   53                                                       
CONECT   18   16   19   54   55                                             
CONECT   19   18   20   56   57                                             
CONECT   20   19   21   22   14                                             
CONECT   21   20   58   59   60                                             
CONECT   22   20   23   11   61                                             
CONECT   23   22   24   62   63                                             
CONECT   24   23   25   64   65                                             
CONECT   25   24   26    7   10                                             
CONECT   26   25   66   67   68                                             
CONECT   27    2   28   29   69                                             
CONECT   28   27   70   71   72                                             
CONECT   29   27   73   74   75                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

Mrv1652306242117453D

75 78  0  0  0  0            999 V2000
    5.1831   -2.4868    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -1.1317    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.3362   -0.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4159    0.5545   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4319    1.3630   -0.7699 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1662    2.2621   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.8523   -1.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1664   -0.1998   -2.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3490   -0.5576   -2.4602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9639    0.2233   -1.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1147   -0.3350   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8791   -1.9471   -0.2798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6275   -0.8103    0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3783   -0.0011   -0.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3939    0.9065   -0.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.8781    0.2278    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4432   -3.0017   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4934    3.0840   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6579    1.7492   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.2359   -3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.1135   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2293    1.2464   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6664    0.6215   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9744    0.4777   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853    1.9423    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4523    0.1936    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    2.1417    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    1.5539    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -1.5296    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.1504    2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -0.0215    3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    1.5428    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.2040    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    1.4755    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    2.2566    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    1.2435    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -1.7679   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -1.4974   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.0607    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477   -1.3974    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    0.0069    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.0013    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    1.3137    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    1.3312   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249    0.3373    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1875   -0.1774   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 16 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25  7  1  0  0  0  0
 25 10  1  0  0  0  0
 22 11  1  0  0  0  0
 20 14  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  1  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  6  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  6  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  1  0  0  0
 15 50  1  0  0  0  0
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 16 52  1  6  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  6  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  1  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003105

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C([H])([H])[C@]2([H])C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21-,22+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
BTCAEOLDEYPGGE-XLOMHNBOSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.675

> <EXACT_MASS>
398.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
50.62642938285637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7R,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
7.052262316

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.94259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7R,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O

Average Mass

398.6750 Da

Monoisotopic Mass

398.35487 Da

IUPAC Name

(1R,2S,5S,7R,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

Traditional Name

(1R,2S,5S,7R,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21-,22+,24-,25+,26+,27+,28-/m1/s1

InChI Key

BTCAEOLDEYPGGE-XLOMHNBOSA-N

Spectra

Spectrum Type	Description	Depositor ID	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	2021-06-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus		FooDB
Actinidia chinensis		FooDB
Agaricus bisporus		FooDB
Agave		FooDB
Allium ampeloprasum		FooDB
Allium ascalonicum		FooDB
Allium cepa		FooDB
Allium cepa L.		FooDB
Allium fistulosum		FooDB
Allium sativum		FooDB
Allium schoenoprasum		FooDB
Allium tuberosum		FooDB
Aloysia triphylla		FooDB
Amaranthus		FooDB
Amelanchier alnifolia		FooDB
Anacardium occidentale		FooDB
Ananas comosus		FooDB
Anas platyrhynchos		FooDB
Anatidae		FooDB
Anethum graveolens		FooDB
Angelica keiskei		FooDB
Annona cherimola		FooDB
Annona muricata		FooDB
Annona reticulata		FooDB
Annona squamosa		FooDB
Anser anser		FooDB
Anthriscus cerefolium		FooDB
Apium graveolens		FooDB
Apium graveolens var. dulce		FooDB
Apium graveolens var. rapaceum		FooDB
Apium graveolens var. secalinum		FooDB
Arabidopsis thaliana	Plant	KNApSAcK
Arachis hypogaea		FooDB
Arctium lappa		FooDB
Armoracia rusticana		FooDB
Artemisia dracunculus		FooDB
Artemisia vulgaris		FooDB
Artocarpus altilis		FooDB
Artocarpus heterophyllus		FooDB
Asparagus officinalis		FooDB
Attalea speciosa		FooDB
Auricularia auricula-judae		FooDB
Auricularia polytricha		FooDB
Avena sativa L.		FooDB
Averrhoa carambola		FooDB
Basella alba		FooDB
Benincasa hispida		FooDB
Bertholletia excelsa		FooDB
Beta vulgaris		FooDB
Beta vulgaris ssp. cicla		FooDB
Bison bison		FooDB
Borago officinalis		FooDB
Bos taurus		FooDB
Bos taurus X Bison bison		FooDB
Brassica alboglabra		FooDB
Brassica juncea		FooDB
Brassica napus		FooDB
Brassica napus var. napus		FooDB
Brassica oleracea		FooDB
Brassica oleracea var. botrytis		FooDB
Brassica oleracea var. capitata		FooDB
Brassica oleracea var. gemmifera		FooDB
Brassica oleracea var. gongylodes		FooDB
Brassica oleracea var. italica		FooDB
Brassica oleracea var. sabauda		FooDB
Brassica oleracea var. viridis		FooDB
Brassica rapa		FooDB
Brassica rapa ssp. chinensis		FooDB
Brassica rapa var. pekinensis		FooDB
Brassica rapa var. rapa		FooDB
Brassica ruvo		FooDB
Brosimum alicastrum		FooDB
Bubalus bubalis		FooDB
Byrsonima crassifolia		FooDB
Cajanus cajan		FooDB
Canarium ovatum		FooDB
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius		FooDB
Capparis spinosa		FooDB
Capra aegagrus hircus		FooDB
Capsicum annuum		FooDB
Capsicum annuum L.		FooDB
Capsicum annuum var. annuum		FooDB
Capsicum chinense		FooDB
Capsicum pubescens		FooDB
Carica papaya L.		FooDB
Carissa macrocarpa		FooDB
Carthamus tinctorius		FooDB
Carum carvi		FooDB
Carya		FooDB
Carya illinoinensis		FooDB
Castanea		FooDB
Castanea crenata		FooDB
Castanea mollissima		FooDB
Castanea sativa		FooDB
Ceratonia siliqua		FooDB
Cervidae		FooDB
Cervus canadensis		FooDB
Chamaemelum nobile		FooDB
Chamerion angustifolium		FooDB
Chenopodium album		FooDB
Chenopodium quinoa		FooDB
Chrysanthemum coronarium		FooDB
Cicer arietinum		FooDB
Cichorium endivia		FooDB
Cichorium intybus		FooDB
Cinnamomum		FooDB
Cinnamomum aromaticum		FooDB
Cinnamomum verum		FooDB
Cirsium		FooDB
Citrullus lanatus		FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)		FooDB
Citrus aurantiifolia		FooDB
Citrus latifolia		FooDB
Citrus limon		FooDB
Citrus maxima		FooDB
Citrus paradisi		FooDB
Citrus reticulata		FooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)		FooDB
Cocos nucifera		FooDB
Coffea arabica L.		FooDB
Coffea canephora		FooDB
Colocasia esculenta		FooDB
Columba		FooDB
Columbidae		FooDB
Corchorus olitorius		FooDB
Coriandrum sativum L.		FooDB
Corylus		FooDB
Corylus avellana		FooDB
Crateva religiosa		FooDB
Crocus sativus		FooDB
Cucumis melo		FooDB
Cucumis metuliferus		FooDB
Cucumis sativus L.		FooDB
Cucurbita		FooDB
Cucurbita maxima		FooDB
Cucurbita moschata		FooDB
Cuminum cyminum		FooDB
Curcuma longa		FooDB
Cydonia oblonga		FooDB
Cymbopogon citratus		FooDB
Cynara cardunculus		FooDB
Cynara scolymus		FooDB
Daucus carota		FooDB
Daucus carota ssp. sativus		FooDB
Dimocarpus longan		FooDB
Dioscorea		FooDB
Dioscorea pentaphylla		FooDB
Diospyros		FooDB
Diospyros kaki		FooDB
Diospyros virginiana		FooDB
Dromaius novaehollandiae		FooDB
Durio zibethinus		FooDB
Dysphania ambrosioides		FooDB
Elaeis		FooDB
Eleocharis dulcis		FooDB
Elettaria cardamomum		FooDB
Empetrum nigrum		FooDB
Equus caballus		FooDB
Eragrostis tef		FooDB
Eriobotrya japonica		FooDB
Eruca vesicaria subsp. Sativa		FooDB
Eugenia javanica		FooDB
Eugenia uniflora		FooDB
Eutrema japonicum		FooDB
Fagopyrum esculentum		FooDB
Fagopyrum tataricum		FooDB
Fagus		FooDB
Feijoa sellowiana		FooDB
Ficus carica		FooDB
Flammulina velutipes		FooDB
Foeniculum vulgare		FooDB
Fragaria x ananassa		FooDB
Gallus gallus		FooDB
Garcinia mangostana		FooDB
Gaylussacia baccata		FooDB
Ginkgo biloba		FooDB
Glycine max		FooDB
Gossypium		FooDB
Grifola frondosa		FooDB
Hedysarum alpinum		FooDB
Helianthus annuus L.		FooDB
Helianthus tuberosus		FooDB
Hibiscus sabbariffa		FooDB
Hippophae rhamnoides		FooDB
Hordeum vulgare		FooDB
Hyssopus officinalis L.		FooDB
Illicium verum		FooDB
Ipomoea aquatica		FooDB
Ipomoea batatas		FooDB
Juglans		FooDB
Juglans ailanthifolia		FooDB
Juglans cinerea		FooDB
Juglans nigra L.		FooDB
Juglans regia		FooDB
Lablab purpureus		FooDB
Lactuca sativa		FooDB
Lagenaria siceraria		FooDB
Lagopus muta		FooDB
Lathyrus sativus		FooDB
Laurus nobilis L.		FooDB
Lens culinaris		FooDB
Lentinus edodes		FooDB
Lepidium sativum		FooDB
Leporidae		FooDB
Lepus timidus		FooDB
Levisticum officinale		FooDB
Linum usitatissimum		FooDB
Litchi chinensis		FooDB
Luffa aegyptiaca		FooDB
Lupinus		FooDB
Lupinus albus		FooDB
Macadamia		FooDB
Macadamia tetraphylla		FooDB
Malpighia emarginata		FooDB
Malus		FooDB
Malus pumila		FooDB
Mammea americana		FooDB
Mangifera indica		FooDB
Manihot esculenta		FooDB
Manilkara zapota		FooDB
Maranta arundinacea		FooDB
Matricaria recutita		FooDB
Matteuccia struthiopteris		FooDB
Medicago sativa		FooDB
Melanitta fusca		FooDB
Meleagris gallopavo		FooDB
Melissa officinalis L.		FooDB
Mentha		FooDB
Mentha aquatica		FooDB
Mentha arvensis		FooDB
Mentha spicata		FooDB
Mentha x piperita		FooDB
Mespilus germanica		FooDB
Metroxylon sagu		FooDB
Microsporum sp.		10589983
Momordica charantia		FooDB
Morchellaceae		FooDB
Morella rubra		FooDB
Moringa oleifera		FooDB
Morus		FooDB
Morus nigra		FooDB
Musa acuminata		FooDB
Musa x paradisiaca		FooDB
Myrica		FooDB
Myristica fragrans		FooDB
Nelumbo		FooDB
Nelumbo nucifera		FooDB
Nephelium lappaceum		FooDB
Numida meleagris		FooDB
Nuphar lutea		FooDB
Ocimum basilicum		FooDB
Odocoileus		FooDB
Oenothera biennis		FooDB
Olea europaea		FooDB
Opuntia		FooDB
Opuntia cochenillifera		FooDB
Opuntia macrorhiza		FooDB
Origanum majorana		FooDB
Origanum onites		FooDB
Origanum vulgare		FooDB
Origanum X majoricum		FooDB
Oryctolagus		FooDB
Oryza rufipogon		FooDB
Oryza sativa		FooDB
Ovis aries		FooDB
Pachyrhizus erosus		FooDB
Panax ginseng		FooDB
Pangium edule		FooDB
Panicum miliaceum		FooDB
Passiflora edulis		FooDB
Pastinaca sativa		FooDB
Pediomelum esculentum		FooDB
Perideridia oregana		FooDB
Persea americana		FooDB
Petasites japonicus		FooDB
Petroselinum crispum		FooDB
Phaseolus coccineus		FooDB
Phaseolus lunatus		FooDB
Phaseolus vulgaris		FooDB
Phasianidae		FooDB
Phasianus colchicus		FooDB
Phoenix dactylifera		FooDB
Photinia melanocarpa		FooDB
Phyllostachys edulis		FooDB
Physalis		FooDB
Physalis philadelphica var. immaculata		FooDB
Phytolacca americana		FooDB
Pimenta dioica		FooDB
Pimpinella anisum		FooDB
Pinus		FooDB
Pinus edulis		FooDB
Piper nigrum L.		FooDB
Pistacia vera		FooDB
Pisum sativum		FooDB
Pleurotus ostreatus		FooDB
Polygonum alpinum		FooDB
Portulaca oleracea		FooDB
Pouteria sapota		FooDB
Prunus armeniaca		FooDB
Prunus avium		FooDB
Prunus avium L.		FooDB
Prunus cerasus		FooDB
Prunus domestica		FooDB
Prunus dulcis		FooDB
Prunus persica		FooDB
Prunus persica var. nucipersica		FooDB
Prunus persica var. persica		FooDB
Prunus tomentosa		FooDB
Prunus virginiana		FooDB
Psidium cattleianum		FooDB
Psidium guajava		FooDB
Psophocarpus tetragonolobus		FooDB
Punica granatum		FooDB
Pyrus communis		FooDB
Pyrus pyrifolia		FooDB
Quercus		FooDB
Raphanus sativus		FooDB
Raphanus sativus var. longipinnatus		FooDB
Raphanus sativus var. sativus		FooDB
Rheum rhabarbarum		FooDB
Ribes aureum		FooDB
Ribes glandulosum		FooDB
Ribes nigrum		FooDB
Ribes rubrum		FooDB
Ribes uva-crispa		FooDB
Rosa		FooDB
Rubus arcticus		FooDB
Rubus chamaemorus		FooDB
Rubus idaeus		FooDB
Rubus occidentalis		FooDB
Rubus spectabilis		FooDB
Rumex		FooDB
Rumex acetosa		FooDB
Rumex articus		FooDB
Sagittaria latifolia		FooDB
Salix pulchra		FooDB
Salvia elegans		FooDB
Salvia hispanica		FooDB
Salvia officinalis		FooDB
Salvia rosmarinus		FooDB
Sambucus nigra		FooDB
Sambucus nigra L.		FooDB
Satureja hortensis L.		FooDB
Satureja montana		FooDB
Scorzonera hispanica		FooDB
Secale cereale		FooDB
Sechium edule		FooDB
Sesamum indicum		FooDB
Sesbania bispinosa		FooDB
Sinapis alba		FooDB
Sisymbrium		FooDB
Solanum lycopersicum		FooDB
Solanum lycopersicum var. cerasiforme		FooDB
Solanum lycopersicum var. lycopersicum		FooDB
Solanum melongena		FooDB
Solanum quitoense		FooDB
Solanum tuberosum		FooDB
Sorbus aucuparia		FooDB
Sorghum bicolor		FooDB
Spinacia oleracea		FooDB
Struthio camelus		FooDB
Sus scrofa		FooDB
Sus scrofa domestica		FooDB
Syzygium aromaticum		FooDB
Syzygium cumini		FooDB
Syzygium jambos		FooDB
Tamarindus indica		FooDB
Taraxacum officinale		FooDB
Tetragonia tetragonioides		FooDB
Thelesperma		FooDB
Thymus pulegioides		FooDB
Thymus vulgaris		FooDB
Tilia cordata		FooDB
Tilia L.		FooDB
Tragopogon porrifolius		FooDB
Trigonella foenum-graecum		FooDB
Triticum		FooDB
Triticum aestivum		FooDB
Triticum durum		FooDB
Triticum spelta		FooDB
Triticum turanicum		FooDB
Typha angustifolia		FooDB
Vaccinium		FooDB
Vaccinium angustifolium		FooDB
Vaccinium angustifolium X Vaccinium corymbosum		FooDB
Vaccinium arboreum		FooDB
Vaccinium corymbosum		FooDB
Vaccinium deliciosum		FooDB
Vaccinium elliottii		FooDB
Vaccinium macrocarpon		FooDB
Vaccinium myrtilloides		FooDB
Vaccinium myrtillus		FooDB
Vaccinium ovalifolium		FooDB
Vaccinium ovatum		FooDB
Vaccinium oxycoccos		FooDB
Vaccinium parvifolium		FooDB
Vaccinium reticulatum		FooDB
Vaccinium stamineum		FooDB
Vaccinium uliginosum		FooDB
Vaccinium vitis-idaea		FooDB
Valerianella locusta		FooDB
Vanilla		FooDB
Verbena officinalis		FooDB
Viburnum edule		FooDB
Vicia faba		FooDB
Vigna aconitifolia		FooDB
Vigna angularis		FooDB
Vigna mungo		FooDB
Vigna radiata		FooDB
Vigna umbellata		FooDB
Vigna unguiculata		FooDB
Vigna unguiculata ssp. cylindrica		FooDB
Vigna unguiculata ssp. unguiculata		FooDB
Vigna unguiculata var. sesquipedalis		FooDB
Vitis		FooDB
Vitis aestivalis		FooDB
Vitis labrusca		FooDB
Vitis rotundifolia		FooDB
Vitis vinifera L.		FooDB
Xanthosoma sagittifolium		FooDB
Zea mays L.		FooDB
Zingiber officinale		FooDB
Zizania		FooDB
Zizania aquatica		FooDB
Ziziphus zizyphus		FooDB

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	7.16	ALOGPS
logP	7.05	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.94 m³·mol⁻¹	ChemAxon
Polarizability	50.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008450

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585457

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liendo A, Visbal G, Piras MM, Piras R, Urbina JA: Sterol composition and biosynthesis in Trypanosoma cruzi amastigotes. Mol Biochem Parasitol. 1999 Oct 25;104(1):81-91. doi: 10.1016/s0166-6851(99)00129-2. [PubMed:10589983 ]

Showing NP-Card for Episterol (NP0003105)

MOL for NP0003105 (Episterol)

3D MOL for NP0003105 (Episterol)

3D SDF for NP0003105 (Episterol)

3D-SDF for NP0003105 (Episterol)

PDB for NP0003105 (Episterol)

3D PDB for NP0003105 (Episterol)

SMILES for NP0003105 (Episterol)

INCHI for NP0003105 (Episterol)

Structure for NP0003105 (Episterol)

3D Structure for NP0003105 (Episterol)