NP-MRD: Showing NP-Card for 20-hydroxyecdysone-20,22-acetonide (NP0030694)

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Record Information

Version

2.0

Created at

2021-06-19 21:58:48 UTC

Updated at

2021-06-29 23:58:49 UTC

NP-MRD ID

NP0030694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20-hydroxyecdysone-20,22-acetonide

Provided By

JEOL Database JEOL Logo

Description

Ecdysterone 20,22-monoacetonide belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 20-hydroxyecdysone-20,22-acetonide is found in Rhaponticum carthamoides, Serratula coronata, Serratula strangulata , Sida spinosa L. and Stachyurus himalaicus. 20-hydroxyecdysone-20,22-acetonide was first documented in 2003 (Darwish, F. M. M., et al.). Based on a literature review very few articles have been published on Ecdysterone 20,22-monoacetonide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123583D          

 85 89  0  0  0  0            999 V2000
    0.1875   -4.2898   -6.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -3.7729   -4.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7613   -3.4643   -4.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -4.8082   -3.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -2.5459   -4.3289 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3236   -2.0113   -2.9065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1585   -0.5599   -2.9182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4204   -0.4453   -3.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    0.8075   -3.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6726    1.8834   -4.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    0.6659   -2.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.1870   -1.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    0.0918   -1.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8581    0.6163   -0.8656 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6466    1.6355   -1.7484 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3543    2.6243   -0.8029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2328    1.9662    0.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2270    0.9272    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.7374    1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    4.0689    1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    4.8035    3.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    6.0157    3.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    4.0487    4.4611 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7022    4.8440    5.6728 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2313    4.8849    5.7208 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6460    5.5124    6.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6889    2.8350    6.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    2.6158    4.5436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7142    2.5918    4.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1411    1.8069    5.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    1.8559    3.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3026    6.4243    6.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 25  1  0  0  0  0
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M  END

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
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   -0.2622   -3.7729   -4.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3236   -2.0113   -2.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0971    1.3616    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    4.6933    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    4.0360    4.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    4.4274    6.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    5.8729    5.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    5.4835    4.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    6.4243    6.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    3.5811    5.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    3.5415    7.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    2.9794    3.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    1.5868    4.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.2230    6.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    0.7646    5.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.8135    5.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    1.0439    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    1.8833    3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.3974    3.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.4421    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    0.0268    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    1.9603    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    3.0595   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    3.0905    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 15 13  1  0
 25 24  1  0
 13  7  1  0
 31 30  1  0
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 31 24  1  0
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 18 17  1  0
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 18 19  1  6
 36 18  1  0
 13 14  1  1
 31 33  1  0
  7  8  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
  2  3  1  0
 21 20  2  0
  2  4  1  1
 33 20  1  0
 28 29  1  0
 26 27  1  0
 17 16  1  0
 24 66  1  1
 16 15  1  0
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 36 37  1  6
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 13 12  1  0
 20 18  1  0
  8  9  1  0
 12  9  1  0
 36 35  1  0
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 15 59  1  1
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 21 65  1  0
 33 78  1  6
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 34 80  1  0
  7 49  1  6
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 19 64  1  0
 14 56  1  0
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 29 72  1  0
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 37 83  1  0
 37 84  1  0
 37 85  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
M  END


  Mrv1652306192123583D          

 85 89  0  0  0  0            999 V2000
    0.1875   -4.2898   -6.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -3.7729   -4.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7613   -3.4643   -4.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -4.8082   -3.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -2.5459   -4.3289 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3236   -2.0113   -2.9065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1585   -0.5599   -2.9182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4204   -0.4453   -3.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    0.8075   -3.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6726    1.8834   -4.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    0.6659   -2.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.1870   -1.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    0.0918   -1.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2360   -0.8410   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    0.6163   -0.8656 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6466    1.6355   -1.7484 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3543    2.6243   -0.8029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2328    1.9662    0.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2270    0.9272    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.7374    1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    4.0689    1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    4.8035    3.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    6.0157    3.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    4.0487    4.4611 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7022    4.8440    5.6728 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2313    4.8849    5.7208 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6460    5.5124    6.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.4848    5.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6889    2.8350    6.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    2.6158    4.5436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7142    2.5918    4.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1411    1.8069    5.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    1.8559    3.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9315    1.1566    3.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6307    0.4264    1.7542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7977    1.3445    0.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3199    2.4226    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -3.5370   -6.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -5.1915   -6.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -4.5751   -6.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -3.2083   -3.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -4.3438   -5.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6434   -2.8351   -4.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -1.7535   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -2.0697   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -2.6507   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0971    1.3616    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    4.6933    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    4.0360    4.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    4.4274    6.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    5.8729    5.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    5.4835    4.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    6.4243    6.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    3.5811    5.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    3.5415    7.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    2.9794    3.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    1.5868    4.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.2230    6.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    0.7646    5.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.8135    5.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    1.0439    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    1.8833    3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.3974    3.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.4421    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3105    1.9603    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    3.0595   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
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  2  3  1  0  0  0  0
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  2  4  1  1  0  0  0
 33 20  1  0  0  0  0
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 31 32  1  1  0  0  0
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 33 34  1  0  0  0  0
 13 12  1  0  0  0  0
 20 18  1  0  0  0  0
  8  9  1  0  0  0  0
 12  9  1  0  0  0  0
 36 35  1  0  0  0  0
  9 10  1  6  0  0  0
 35 34  1  0  0  0  0
  9 11  1  0  0  0  0
 17 62  1  0  0  0  0
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 21 65  1  0  0  0  0
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 35 82  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
  7 49  1  6  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  5 45  1  0  0  0  0
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  1 38  1  0  0  0  0
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 19 64  1  0  0  0  0
 14 56  1  0  0  0  0
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 14 58  1  0  0  0  0
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  4 44  1  0  0  0  0
 29 72  1  0  0  0  0
 27 70  1  0  0  0  0
 32 75  1  0  0  0  0
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 37 83  1  0  0  0  0
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 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])C(=O)C([H])=C3[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]34O[H])[C@]3(OC(O[C@]3([H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O7/c1-25(2,34)11-10-24-29(7,37-26(3,4)36-24)23-9-13-30(35)18-14-20(31)19-15-21(32)22(33)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3/t17-,19-,21+,22-,23-,24+,27+,28+,29+,30+/m0/s1

> <INCHI_KEY>
GXNNYSDWRVKVJY-VUYJMULXSA-N

> <FORMULA>
C30H48O7

> <MOLECULAR_WEIGHT>
520.707

> <EXACT_MASS>
520.340003886

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.081176750357464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-14-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.312286820333332

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.106166272664023

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.520609422178126

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6274307203997544

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
141.08279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-14-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
    0.1875   -4.2898   -6.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -3.7729   -4.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7613   -3.4643   -4.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -4.8082   -3.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3149    1.8559    3.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9315    1.1566    3.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    0.4264    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    1.3445    0.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0435   -3.5370   -6.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5967    1.9955   -4.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    1.6251   -5.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481    2.8593   -3.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652    0.3725   -3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    1.5992   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.1074   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -0.2775    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153   -1.3854   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -1.5852   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -0.2637   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    1.1032   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    2.1948   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    2.7714   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    3.5959   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    1.3616    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    4.6933    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    4.0360    4.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    4.4274    6.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    5.8729    5.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    5.4835    4.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    6.4243    6.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    3.5811    5.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    3.5415    7.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    2.9794    3.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    1.5868    4.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.2230    6.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    0.7646    5.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.8135    5.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    1.0439    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    1.8833    3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.3974    3.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.4421    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    0.0268    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    1.9603    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    3.0595   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    3.0905    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 15 13  1  0
 25 24  1  0
 13  7  1  0
 31 30  1  0
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 31 24  1  0
  6  5  1  0
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 18 17  1  0
  2  1  1  0
 28 26  1  0
 18 19  1  6
 36 18  1  0
 13 14  1  1
 31 33  1  0
  7  8  1  0
 24 22  1  0
 22 23  2  0
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 21 20  2  0
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 33 20  1  0
 28 29  1  0
 26 27  1  0
 17 16  1  0
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 31 32  1  1
 28 30  1  0
 36 37  1  6
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  8  9  1  0
 12  9  1  0
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 19 64  1  0
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 29 72  1  0
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 11 53  1  0
 11 54  1  0
 11 55  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.188  -4.290  -6.095  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.262  -3.773  -4.724  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.761  -3.464  -4.753  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.024  -4.808  -3.767  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.584  -2.546  -4.329  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.324  -2.011  -2.906  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.159  -0.560  -2.918  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.420  -0.445  -3.592  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.950   0.808  -3.139  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.673   1.883  -4.187  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.449   0.666  -2.909  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.303   1.187  -1.914  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.438   0.092  -1.549  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.236  -0.841  -0.623  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.858   0.616  -0.866  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.647   1.636  -1.748  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.354   2.624  -0.803  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.233   1.966   0.570  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.227   0.927   0.586  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.419   2.737   1.855  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.562   4.069   1.900  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.533   4.803   3.179  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.740   6.016   3.153  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.181   4.049   4.461  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.702   4.844   5.673  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.231   4.885   5.721  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.646   5.512   6.941  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.857   3.485   5.666  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.689   2.835   6.927  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.281   2.616   4.544  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.714   2.592   4.442  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.141   1.807   5.649  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.315   1.856   3.101  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.932   1.157   3.086  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.631   0.426   1.754  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.798   1.345   0.521  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.320   2.423   0.548  0.00  0.00           C+0
HETATM   38  H   UNK     0       0.044  -3.537  -6.877  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.369  -5.191  -6.376  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.246  -4.575  -6.076  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.142  -3.208  -3.759  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.332  -4.344  -5.074  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.988  -2.642  -5.439  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.573  -5.572  -4.011  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.643  -2.835  -4.367  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.457  -1.754  -5.077  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.257  -2.070  -2.335  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.400  -2.651  -2.393  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.552   0.040  -3.499  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.597   1.996  -4.359  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.127   1.625  -5.149  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.048   2.859  -3.861  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.965   0.373  -3.829  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.882   1.599  -2.535  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.662  -0.107  -2.164  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.768  -0.278   0.148  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.015  -1.385  -1.167  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.590  -1.585  -0.147  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.506  -0.264  -0.740  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.383   1.103  -2.362  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.998   2.195  -2.430  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.394   2.771  -1.115  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.851   3.596  -0.851  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.097   1.362   0.609  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.629   4.693   1.016  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.084   4.036   4.508  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.309   4.427   6.608  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.319   5.873   5.652  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.625   5.484   4.892  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.303   6.424   6.918  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.941   3.581   5.530  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.845   3.542   7.589  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.701   2.979   3.598  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.643   1.587   4.669  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.431   2.223   6.615  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.479   0.765   5.633  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.046   1.813   5.646  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.049   1.044   2.993  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.139   1.883   3.300  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.882   0.397   3.874  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.296  -0.442   1.672  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.386   0.027   1.816  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.311   1.960   0.607  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.311   3.059  -0.342  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.238   3.091   1.410  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    5    1    3    4                                             
CONECT    3    2   41   42   43                                             
CONECT    4    2   44                                                       
CONECT    5    6    2   45   46                                             
CONECT    6    7    5   47   48                                             
CONECT    7   13    6    8   49                                             
CONECT    8    7    9                                                       
CONECT    9    8   12   10   11                                             
CONECT   10    9   50   51   52                                             
CONECT   11    9   53   54   55                                             
CONECT   12   13    9                                                       
CONECT   13   15    7   14   12                                             
CONECT   14   13   56   57   58                                             
CONECT   15   13   36   16   59                                             
CONECT   16   17   15   60   61                                             
CONECT   17   18   16   62   63                                             
CONECT   18   17   19   36   20                                             
CONECT   19   18   64                                                       
CONECT   20   21   33   18                                                  
CONECT   21   22   20   65                                                  
CONECT   22   24   23   21                                                  
CONECT   23   22                                                            
CONECT   24   25   31   22   66                                             
CONECT   25   26   24   67   68                                             
CONECT   26   25   28   27   69                                             
CONECT   27   26   70                                                       
CONECT   28   26   29   30   71                                             
CONECT   29   28   72                                                       
CONECT   30   31   28   73   74                                             
CONECT   31   30   24   33   32                                             
CONECT   32   31   75   76   77                                             
CONECT   33   31   20   34   78                                             
CONECT   34   33   35   79   80                                             
CONECT   35   36   34   81   82                                             
CONECT   36   15   18   37   35                                             
CONECT   37   36   83   84   85                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
    0.1875   -4.2898   -6.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -3.7729   -4.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8512    3.5959   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₇

Average Mass

520.7070 Da

Monoisotopic Mass

520.34000 Da

IUPAC Name

(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-14-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-14-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])C(=O)C([H])=C3[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]34O[H])[C@]3(OC(O[C@]3([H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C30H48O7/c1-25(2,34)11-10-24-29(7,37-26(3,4)36-24)23-9-13-30(35)18-14-20(31)19-15-21(32)22(33)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3/t17-,19-,21+,22-,23-,24+,27+,28+,29+,30+/m0/s1

InChI Key

GXNNYSDWRVKVJY-VUYJMULXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rhaponticum carthamoides	LOTUS Database	35616633
Serratula coronata	LOTUS Database	35616633
Serratula strangulata	Plant	KNApSAcK
Sida spinosa	JEOL database	Darwish, F. M. M., et al., Phytochemistry 62, 1179 (2003)
Stachyurus himalaicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Ecdysteroid
14-hydroxysteroid
Hydroxysteroid
2-hydroxysteroid
Oxosteroid
3-beta-hydroxysteroid
6-oxosteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclohexenone
Ketal
Cyclic alcohol
Meta-dioxolane
Tertiary alcohol
Ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	2.43	ALOGPS
logP	2.31	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	141.08 m³·mol⁻¹	ChemAxon
Polarizability	59.08 Å³	ChemAxon
Number of Rings	5	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

9235547

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11060391

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Darwish, F. M. M., et al. (2003). Darwish, F. M. M., et al., Phytochemistry 62, 1179 (2003). Phytochem..

Showing NP-Card for 20-hydroxyecdysone-20,22-acetonide (NP0030694)

MOL for NP0030694 (20-hydroxyecdysone-20,22-acetonide)

3D MOL for NP0030694 (20-hydroxyecdysone-20,22-acetonide)

3D SDF for NP0030694 (20-hydroxyecdysone-20,22-acetonide)

3D-SDF for NP0030694 (20-hydroxyecdysone-20,22-acetonide)

PDB for NP0030694 (20-hydroxyecdysone-20,22-acetonide)

3D PDB for NP0030694 (20-hydroxyecdysone-20,22-acetonide)

SMILES for NP0030694 (20-hydroxyecdysone-20,22-acetonide)

INCHI for NP0030694 (20-hydroxyecdysone-20,22-acetonide)

Structure for NP0030694 (20-hydroxyecdysone-20,22-acetonide)

3D Structure for NP0030694 (20-hydroxyecdysone-20,22-acetonide)