NP-MRD: Showing NP-Card for petatrichol A (NP0031402)

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Record Information

Version

2.0

Created at

2021-06-19 22:29:30 UTC

Updated at

2021-06-29 23:59:57 UTC

NP-MRD ID

NP0031402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

petatrichol A

Provided By

JEOL Database JEOL Logo

Description

Petatrichol A belongs to the class of organic compounds known as 12-beta-hydroxysteroids. These are hydroxysteroids carrying a beta-hydroxyl group at the 12-position. petatrichol A is found in Petasites tricholobus. petatrichol A was first documented in 2005 (PMID: 16023687). Based on a literature review very few articles have been published on Petatrichol A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100293D          

 81 86  0  0  0  0            999 V2000
   -4.7998   -0.9285    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -0.4625    1.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4222   -1.2319    0.9106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0820   -2.2151    2.0987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0324   -3.4537    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -1.5745    3.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3506   -0.4788    3.6000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4175   -0.5362    2.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4266    0.6007    2.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -2.8281    1.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2355   -3.3623    3.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -1.8932    1.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0705   -1.1603    0.1567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1617   -2.2731   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9448    0.7836    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6726   -0.5784   -0.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
 22 23  1  0  0  0  0
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M  END

     RDKit          3D

 81 86  0  0  0  0  0  0  0  0999 V2000
   -4.7998   -0.9285    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -0.4625    1.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2943   -1.5745    3.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -0.4788    3.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   -0.5362    2.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4266    0.6007    2.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -2.8281    1.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7814    0.9686   -2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153    2.6418   -3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    1.8367   -3.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    3.3342   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    2.6247    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    1.5927   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.4998   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    3.9213   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    3.5389   -3.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    4.9501   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    3.6936   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    2.9316   -3.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 10  1  0
 10  4  1  0
  3  4  1  0
 22 23  1  0
 23 24  1  0
 24 26  1  0
 19 26  1  0
 27 22  1  0
 21 33  1  0
  3  2  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
 21 22  2  0
 30 31  1  0
 27 28  1  6
 19 18  1  0
 15 16  1  1
 26 13  1  0
  8  9  1  0
 15 17  1  0
 10 11  1  0
 17 18  1  0
 27 29  1  0
 15 13  1  0
 19 20  1  6
 32 30  1  0
 13 14  1  6
 32 33  1  0
  3 38  1  6
 30 27  1  0
  2  1  1  0
 21 19  1  0
  4  5  1  1
 15  3  1  0
 26 25  1  1
 24 25  1  0
 32 78  1  0
 32 79  1  0
 30 76  1  6
 33 80  1  0
 33 81  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  1
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 12 52  1  0
 12 53  1  0
 10 50  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  2 37  1  6
 31 77  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 11 51  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
M  END


  Mrv1652306202100293D          

 81 86  0  0  0  0            999 V2000
   -4.7998   -0.9285    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -0.4625    1.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4222   -1.2319    0.9106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0820   -2.2151    2.0987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0324   -3.4537    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -1.5745    3.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3506   -0.4788    3.6000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4175   -0.5362    2.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4266    0.6007    2.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -2.8281    1.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2355   -3.3623    3.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -1.8932    1.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0705   -1.1603    0.1567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1617   -2.2731   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -0.2810    0.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9448    0.7836    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    0.5084   -0.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4365    1.4251   -1.3340 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9300    0.7271   -1.5698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8746   -0.0466   -2.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    1.7700   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    1.4652   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    0.0893   -0.9782 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6726   -0.5784   -0.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9895    0.3262    0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -0.2406   -0.3817 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5542    2.4405   -1.7889 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3149    1.9453   -3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    2.4980   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380    3.8922   -2.0420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6722    4.5466   -0.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    3.9185   -2.9812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6861    3.0963   -2.4228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3823   -0.8219   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -0.3346    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -1.9789    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    0.5997    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -1.8812    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -4.1967    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -3.2069    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -3.9510    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -2.3616    4.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -1.1622    3.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593    0.5009    3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -0.5390    4.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838   -1.4656    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481    0.5454    3.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626    0.5438    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    1.5822    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -3.7026    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -3.7163    3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536   -2.5029    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -1.1940    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -3.0692   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -2.7490   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -1.9030   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    0.3458    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    1.4507    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.4343    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    1.1547   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -0.1770   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    2.2462   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.8984   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -0.8593   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    0.6047   -3.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097   -0.4734   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -0.5613   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122    0.1464   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -1.5432    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.9686   -2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153    2.6418   -3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    1.8367   -3.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    3.3342   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    2.6247    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    1.5927   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.4998   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    3.9213   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    3.5389   -3.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    4.9501   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    3.6936   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    2.9316   -3.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 12 10  1  0  0  0  0
 10  4  1  0  0  0  0
  3  4  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 27 22  1  0  0  0  0
 21 33  1  0  0  0  0
  3  2  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
 21 22  2  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  6  0  0  0
 19 18  1  0  0  0  0
 15 16  1  1  0  0  0
 26 13  1  0  0  0  0
  8  9  1  0  0  0  0
 15 17  1  0  0  0  0
 10 11  1  0  0  0  0
 17 18  1  0  0  0  0
 27 29  1  0  0  0  0
 15 13  1  0  0  0  0
 19 20  1  6  0  0  0
 32 30  1  0  0  0  0
 13 14  1  6  0  0  0
 32 33  1  0  0  0  0
  3 38  1  6  0  0  0
 30 27  1  0  0  0  0
  2  1  1  0  0  0  0
 21 19  1  0  0  0  0
  4  5  1  1  0  0  0
 15  3  1  0  0  0  0
 26 25  1  1  0  0  0
 24 25  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 30 76  1  6  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  1  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 10 50  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  6  0  0  0
  2 37  1  6  0  0  0
 31 77  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 11 51  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
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])C2=C(C([H])([H])[C@@]3([H])O[C@@]33[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-17-11-12-26(5)22(32)16-29(8)28(7,24(26)18(17)2)14-13-27(6)19-9-10-21(31)25(3,4)20(19)15-23-30(27,29)33-23/h17-18,21-24,31-32H,9-16H2,1-8H3/t17-,18+,21-,22-,23-,24-,26-,27+,28+,29+,30-/m1/s1

> <INCHI_KEY>
JKRDJLUZDFFCPV-YYAAKRLPSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.43340307050502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,5S,8R,9S,10S,11S,14S,18R,22R)-2,5,8,9,11,14,19,19-octamethyl-23-oxahexacyclo[12.9.0.0^{1,22}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-15(20)-ene-4,18-diol

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
5.199051579333334

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.39809312321488

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.67822198389688

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8748863690244509

> <JCHEM_POLAR_SURFACE_AREA>
52.989999999999995

> <JCHEM_REFRACTIVITY>
132.4552

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,5S,8R,9S,10S,11S,14S,18R,22R)-2,5,8,9,11,14,19,19-octamethyl-23-oxahexacyclo[12.9.0.0^{1,22}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-15(20)-ene-4,18-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 86  0  0  0  0  0  0  0  0999 V2000
   -4.7998   -0.9285    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -0.4625    1.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4222   -1.2319    0.9106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0820   -2.2151    2.0987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0324   -3.4537    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -1.5745    3.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -0.4788    3.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   -0.5362    2.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4266    0.6007    2.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -2.8281    1.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2355   -3.3623    3.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -1.8932    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -1.1603    0.1567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1617   -2.2731   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -0.2810    0.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9448    0.7836    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    0.5084   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    1.4251   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.7271   -1.5698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8746   -0.0466   -2.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    1.7700   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    1.4652   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    0.0893   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -0.5784   -0.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9895    0.3262    0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -0.2406   -0.3817 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5542    2.4405   -1.7889 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3149    1.9453   -3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    2.4980   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380    3.8922   -2.0420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6722    4.5466   -0.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    3.9185   -2.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    3.0963   -2.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -0.8219   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -0.3346    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -1.9789    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    0.5997    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -1.8812    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -4.1967    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -3.2069    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -3.9510    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -2.3616    4.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -1.1622    3.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593    0.5009    3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -0.5390    4.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838   -1.4656    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481    0.5454    3.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626    0.5438    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    1.5822    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -3.7026    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -3.7163    3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536   -2.5029    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -1.1940    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -3.0692   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -2.7490   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -1.9030   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    0.3458    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    1.4507    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.4343    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    1.1547   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -0.1770   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    2.2462   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.8984   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -0.8593   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    0.6047   -3.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097   -0.4734   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -0.5613   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122    0.1464   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -1.5432    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.9686   -2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153    2.6418   -3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    1.8367   -3.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    3.3342   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    2.6247    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    1.5927   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.4998   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    3.9213   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    3.5389   -3.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    4.9501   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    3.6936   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    2.9316   -3.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 10  1  0
 10  4  1  0
  3  4  1  0
 22 23  1  0
 23 24  1  0
 24 26  1  0
 19 26  1  0
 27 22  1  0
 21 33  1  0
  3  2  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
 21 22  2  0
 30 31  1  0
 27 28  1  6
 19 18  1  0
 15 16  1  1
 26 13  1  0
  8  9  1  0
 15 17  1  0
 10 11  1  0
 17 18  1  0
 27 29  1  0
 15 13  1  0
 19 20  1  6
 32 30  1  0
 13 14  1  6
 32 33  1  0
  3 38  1  6
 30 27  1  0
  2  1  1  0
 21 19  1  0
  4  5  1  1
 15  3  1  0
 26 25  1  1
 24 25  1  0
 32 78  1  0
 32 79  1  0
 30 76  1  6
 33 80  1  0
 33 81  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  1
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 12 52  1  0
 12 53  1  0
 10 50  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  2 37  1  6
 31 77  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 11 51  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.800  -0.929   0.037  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.788  -0.463   1.101  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.422  -1.232   0.911  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.082  -2.215   2.099  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.032  -3.454   2.007  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.294  -1.575   3.499  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.351  -0.479   3.600  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.418  -0.536   2.514  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.427   0.601   2.743  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.642  -2.828   1.998  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.236  -3.362   3.264  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.454  -1.893   1.476  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.071  -1.160   0.157  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.162  -2.273  -0.911  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.216  -0.281   0.460  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.945   0.784   1.565  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.569   0.508  -0.840  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.437   1.425  -1.334  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.930   0.727  -1.570  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.875  -0.047  -2.916  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.085   1.770  -1.799  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.384   1.465  -1.528  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.740   0.089  -0.978  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.673  -0.578  -0.171  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.990   0.326   0.700  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.211  -0.241  -0.382  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.554   2.441  -1.789  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.315   1.945  -3.039  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.555   2.498  -0.610  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.038   3.892  -2.042  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.672   4.547  -0.820  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.842   3.918  -2.981  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.686   3.096  -2.423  0.00  0.00           C+0
HETATM   34  H   UNK     0      -4.382  -0.822  -0.970  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.718  -0.335   0.066  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.072  -1.979   0.181  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.627   0.600   0.899  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.577  -1.881   0.038  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.789  -4.197   2.777  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.086  -3.207   2.131  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.935  -3.951   1.035  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.558  -2.362   4.219  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.355  -1.162   3.886  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.859   0.501   3.578  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.820  -0.539   4.590  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.984  -1.466   2.628  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.848   0.545   3.753  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.263   0.544   2.040  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.953   1.582   2.631  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.672  -3.703   1.339  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.664  -3.716   3.164  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.354  -2.503   1.321  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.746  -1.194   2.268  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.833  -3.069  -0.584  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.788  -2.749  -1.182  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.612  -1.903  -1.828  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.717   0.346   2.535  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.802   1.451   1.700  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.099   1.434   1.336  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.439   1.155  -0.679  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.871  -0.177  -1.638  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.316   2.246  -0.618  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.785   1.898  -2.262  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.609  -0.859  -2.947  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.076   0.605  -3.776  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.110  -0.473  -3.118  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.021  -0.561  -1.815  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.612   0.146  -0.322  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.972  -1.543   0.207  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.781   0.969  -2.865  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.115   2.642  -3.314  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.655   1.837  -3.907  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.254   3.334  -0.731  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.043   2.625   0.351  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.168   1.593  -0.545  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.840   4.500  -2.478  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.127   3.921  -0.308  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.124   3.539  -3.970  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.498   4.950  -3.124  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.163   3.694  -1.666  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.981   2.932  -3.245  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    8    1   37                                             
CONECT    3    4    2   38   15                                             
CONECT    4   10    3    6    5                                             
CONECT    5    4   39   40   41                                             
CONECT    6    4    7   42   43                                             
CONECT    7    6    8   44   45                                             
CONECT    8    7    2    9   46                                             
CONECT    9    8   47   48   49                                             
CONECT   10   12    4   11   50                                             
CONECT   11   10   51                                                       
CONECT   12   13   10   52   53                                             
CONECT   13   12   26   15   14                                             
CONECT   14   13   54   55   56                                             
CONECT   15   16   17   13    3                                             
CONECT   16   15   57   58   59                                             
CONECT   17   15   18   60   61                                             
CONECT   18   19   17   62   63                                             
CONECT   19   26   18   20   21                                             
CONECT   20   19   64   65   66                                             
CONECT   21   33   22   19                                                  
CONECT   22   23   27   21                                                  
CONECT   23   22   24   67   68                                             
CONECT   24   23   26   25   69                                             
CONECT   25   26   24                                                       
CONECT   26   24   19   13   25                                             
CONECT   27   22   28   29   30                                             
CONECT   28   27   70   71   72                                             
CONECT   29   27   73   74   75                                             
CONECT   30   31   32   27   76                                             
CONECT   31   30   77                                                       
CONECT   32   30   33   78   79                                             
CONECT   33   21   32   80   81                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  172    0
END

RDKit          3D

81 86  0  0  0  0  0  0  0  0999 V2000
   -4.7998   -0.9285    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -0.4625    1.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4222   -1.2319    0.9106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0820   -2.2151    2.0987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0324   -3.4537    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -1.5745    3.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -0.4788    3.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   -0.5362    2.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4266    0.6007    2.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -2.8281    1.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2355   -3.3623    3.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -1.8932    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -1.1603    0.1567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1617   -2.2731   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -0.2810    0.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9448    0.7836    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    0.5084   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    1.4251   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.7271   -1.5698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8746   -0.0466   -2.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    1.7700   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    1.4652   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    0.0893   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -0.5784   -0.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9895    0.3262    0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -0.2406   -0.3817 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5542    2.4405   -1.7889 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3149    1.9453   -3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    2.4980   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380    3.8922   -2.0420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6722    4.5466   -0.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    3.9185   -2.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    3.0963   -2.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7890   -4.1967    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9348   -3.9510    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9838   -1.4656    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481    0.5454    3.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626    0.5438    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    1.5822    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3536   -2.5029    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6121   -1.9030   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0986    1.4343    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6088   -0.8593   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    0.6047   -3.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0207   -0.5613   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122    0.1464   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -1.5432    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.9686   -2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6546    1.8367   -3.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    3.3342   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    2.6247    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    1.5927   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.4998   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    3.9213   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    3.5389   -3.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 41  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
D:B-friedoursane-3alpha,16alpha-dihydroxy-7alpha,8alpha-epoxy-5(10)-ene	MeSH

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7110 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

(1S,2S,4R,5S,8R,9S,10S,11S,14S,18R,22R)-2,5,8,9,11,14,19,19-octamethyl-23-oxahexacyclo[12.9.0.0^{1,22}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-15(20)-ene-4,18-diol

Traditional Name

(1S,2S,4R,5S,8R,9S,10S,11S,14S,18R,22R)-2,5,8,9,11,14,19,19-octamethyl-23-oxahexacyclo[12.9.0.0^{1,22}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-15(20)-ene-4,18-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])C2=C(C([H])([H])[C@@]3([H])O[C@@]33[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O3/c1-17-11-12-26(5)22(32)16-29(8)28(7,24(26)18(17)2)14-13-27(6)19-9-10-21(31)25(3,4)20(19)15-23-30(27,29)33-23/h17-18,21-24,31-32H,9-16H2,1-8H3/t17-,18+,21-,22-,23-,24-,26-,27+,28+,29+,30-/m1/s1

InChI Key

JKRDJLUZDFFCPV-YYAAKRLPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Petasites tricholobus	JEOL database	Xie, W. -D., et al, Phytochemistry 66, 2340 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 12-beta-hydroxysteroids. These are hydroxysteroids carrying a beta-hydroxyl group at the 12-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

12-beta-hydroxysteroids

Alternative Parents

Substituents

12-beta-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.15	ALOGPS
logP	5.2	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	132.46 m³·mol⁻¹	ChemAxon
Polarizability	54.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9721813

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11547034

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xie WD, Zhang Q, Li PL, Jia ZJ: Two triterpenoids and other constituents from Petasites tricholobus. Phytochemistry. 2005 Oct;66(19):2340-5. doi: 10.1016/j.phytochem.2005.03.032. Epub 2005 Jul 14. [PubMed:16023687 ]
Xie, W. -D., et al. (2005). Xie, W. -D., et al, Phytochemistry 66, 2340 (2005) . Phytochem..

Showing NP-Card for petatrichol A (NP0031402)

MOL for NP0031402 (petatrichol A)

3D MOL for NP0031402 (petatrichol A)

3D SDF for NP0031402 (petatrichol A)

3D-SDF for NP0031402 (petatrichol A)

PDB for NP0031402 (petatrichol A)

3D PDB for NP0031402 (petatrichol A)

SMILES for NP0031402 (petatrichol A)

INCHI for NP0031402 (petatrichol A)

Structure for NP0031402 (petatrichol A)

3D Structure for NP0031402 (petatrichol A)