NP-MRD: Showing NP-Card for 3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene (NP0041155)

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Record Information

Version

2.0

Created at

2021-06-20 23:08:20 UTC

Updated at

2021-06-30 00:15:29 UTC

NP-MRD ID

NP0041155

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene

Provided By

JEOL Database JEOL Logo

Description

3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene is found in Taraxacum platycarpum. 3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene was first documented in 2012 (Warashina, T., et al.). Based on a literature review very few articles have been published on (1R,2S,5R,8R,9R,12R,13R,14S,17S,19R)-12-hydroperoxy-1,2,5,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-10-en-17-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101083D          

 88 92  0  0  0  0            999 V2000
    4.3931   -0.0488   -7.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -0.2051   -6.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -0.8685   -6.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.4980   -5.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    0.4477   -4.4176 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1479   -0.7932   -3.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2992   -0.8884   -2.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3599    0.3663   -1.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7683    0.3877   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    1.6327   -2.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0024    2.9082   -1.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8399    2.8240   -0.4443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8837    1.6028    0.5146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0169    1.8788    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.2826   -0.3051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2345   -0.9524    0.6415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8721   -2.1242   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -3.2595    0.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -0.8841    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    0.1370    2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -0.0045    3.3685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8422   -0.5605    3.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9396   -2.0064    2.5908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3555   -3.0824    3.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -2.3635    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -0.3311    4.4996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9437    1.0056    4.9975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6727    1.3029    4.1598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4909    1.6255    5.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    2.4857    3.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8403    2.6766    2.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5459    1.4242    1.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7337    1.2762    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    1.7732   -3.6026 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3576    2.9038   -4.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    2.1563   -3.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859    1.0049   -7.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -0.6148   -8.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503   -0.4406   -7.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.3653   -4.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -1.6911   -4.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179   -0.8270   -3.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -1.7787   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.0692   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    1.3963   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -0.0879   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -0.1606    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    1.4860   -2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    3.7877   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    3.1073   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    2.8082   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    3.7583    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    1.1462    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    2.8680    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.8888    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    0.1241   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -1.0843    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -3.7342    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -1.7695    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096   -0.6930    4.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660    0.0821    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -2.0465    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -2.8738    3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -3.1880    4.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -4.0562    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291   -1.6330    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165   -2.3946    3.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -3.3466    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -0.3095    4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -1.1134    5.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    1.7924    4.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    0.9387    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    1.7307    4.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    2.5558    5.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    0.8291    5.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    3.4109    3.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    2.3565    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    3.5247    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    3.0000    2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    2.1421   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959    1.1983    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    0.3816   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    3.8957   -4.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    2.7729   -4.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    2.9167   -5.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909    3.0214   -2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    1.3419   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    2.4312   -4.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20 21  1  0  0  0  0
 32 31  1  0  0  0  0
 34 35  1  6  0  0  0
 31 30  1  0  0  0  0
 10 48  1  6  0  0  0
 30 28  1  0  0  0  0
 15 56  1  6  0  0  0
  5 34  1  0  0  0  0
  8  9  1  1  0  0  0
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 10 11  1  0  0  0  0
 13 14  1  1  0  0  0
 11 12  1  0  0  0  0
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 15 13  1  0  0  0  0
  2  3  2  0  0  0  0
 21 28  1  0  0  0  0
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M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    4.3931   -0.0488   -7.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -0.2051   -6.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -0.8685   -6.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.4980   -5.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    0.4477   -4.4176 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1479   -0.7932   -3.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -0.8884   -2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    0.3663   -1.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7683    0.3877   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    1.6327   -2.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0024    2.9082   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    2.8240   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.6028    0.5146 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1806    0.2826   -0.3051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2345   -0.9524    0.6415 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5253    0.1370    2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -0.0045    3.3685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8422   -0.5605    3.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9396   -2.0064    2.5908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3555   -3.0824    3.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -2.3635    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -0.3311    4.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    1.0056    4.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    1.3029    4.1598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4909    1.6255    5.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    2.4857    3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9184    2.8680    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2963    0.1241   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -1.0843    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -3.7342    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9096   -0.6930    4.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0452    3.0000    2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8308    2.9167   -5.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9933    1.3419   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    2.4312   -4.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  6  7  1  0
 20 21  1  0
 32 31  1  0
 34 35  1  6
 31 30  1  0
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 30 28  1  0
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  4  2  1  0
 12 13  1  0
  2  1  1  0
 15 13  1  0
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 21 28  1  0
 34 10  1  0
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 18 58  1  0
M  END


  Mrv1652306212101083D          

 88 92  0  0  0  0            999 V2000
    4.3931   -0.0488   -7.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -0.2051   -6.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -0.8685   -6.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.4980   -5.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    0.4477   -4.4176 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1479   -0.7932   -3.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2992   -0.8884   -2.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3599    0.3663   -1.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7683    0.3877   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    1.6327   -2.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0024    2.9082   -1.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8399    2.8240   -0.4443 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
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 20 19  2  0  0  0  0
 16 17  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 16  1  0  0  0  0
 21 60  1  1  0  0  0
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 29 73  1  0  0  0  0
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 25 68  1  0  0  0  0
 18 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041155

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OO[C@]1([H])C([H])=C2[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O4/c1-19(2)21-10-13-29(6)16-17-31(8)22(26(21)29)18-23(36-34)27-30(7)14-12-25(35-20(3)33)28(4,5)24(30)11-15-32(27,31)9/h18-19,21,23-27,34H,10-17H2,1-9H3/t21-,23-,24+,25+,26+,27-,29-,30+,31-,32-/m1/s1

> <INCHI_KEY>
ZFSNVDPFIMUXQN-JTHJKFCFSA-N

> <FORMULA>
C32H52O4

> <MOLECULAR_WEIGHT>
500.764

> <EXACT_MASS>
500.386560154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.036733967358145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,8R,9R,12R,13R,14S,17S,19R)-12-hydroperoxy-1,2,5,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-en-17-yl acetate

> <ALOGPS_LOGP>
6.44

> <JCHEM_LOGP>
7.127716261333334

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71104008020441

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237391068918606

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
143.92100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,8R,9R,12R,13R,14S,17S,19R)-12-hydroperoxy-8-isopropyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-en-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    4.3931   -0.0488   -7.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8234    0.4477   -4.4176 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0024    2.9082   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    2.8240   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.6028    0.5146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0169    1.8788    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0165   -2.3946    3.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -3.3466    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -0.3095    4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.393  -0.049  -7.720  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.355  -0.205  -6.652  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.336  -0.869  -6.773  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.723   0.498  -5.546  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.823   0.448  -4.418  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.148  -0.793  -3.590  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.299  -0.888  -2.323  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.360   0.366  -1.399  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.768   0.388  -0.751  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.076   1.633  -2.294  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.002   2.908  -1.433  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.840   2.824  -0.444  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.884   1.603   0.515  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.017   1.879   1.552  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.181   0.283  -0.305  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.234  -0.952   0.642  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.872  -2.124  -0.110  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.530  -3.260   0.531  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.294  -0.884   1.814  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.525   0.137   2.138  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.416  -0.005   3.369  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.842  -0.561   3.134  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.940  -2.006   2.591  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.356  -3.082   3.510  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.394  -2.364   2.262  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.498  -0.331   4.500  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.944   1.006   4.997  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.673   1.303   4.160  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.491   1.626   5.091  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.950   2.486   3.209  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.840   2.677   2.177  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.546   1.424   1.296  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.734   1.276   0.298  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.940   1.773  -3.603  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.358   2.904  -4.498  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.412   2.156  -3.343  0.00  0.00           C+0
HETATM   37  H   UNK     0       4.486   1.005  -7.995  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.090  -0.615  -8.606  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.350  -0.441  -7.367  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.788   0.365  -4.778  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.974  -1.691  -4.196  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.218  -0.827  -3.359  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.628  -1.779  -1.775  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.260  -1.069  -2.629  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.136   1.396  -0.556  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.526  -0.088  -1.378  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.810  -0.161   0.191  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.051   1.486  -2.675  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.820   3.788  -2.058  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.939   3.107  -0.907  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.071   2.808  -1.049  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.802   3.758   0.129  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.041   1.146   2.363  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.918   2.868   2.009  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.008   1.889   1.105  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.296   0.124  -0.938  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.242  -1.084   1.044  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.711  -3.734   0.764  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.312  -1.770   2.445  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.910  -0.693   4.062  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.366   0.082   2.418  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.386  -2.046   1.645  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.317  -2.874   3.779  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.933  -3.188   4.434  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.369  -4.056   3.008  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.829  -1.633   1.571  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.016  -2.395   3.162  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.452  -3.347   1.782  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.591  -0.310   4.436  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.223  -1.113   5.215  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.698   1.792   4.877  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.733   0.939   6.071  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.450   1.731   4.542  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.668   2.556   5.642  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.343   0.829   5.829  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.054   3.411   3.792  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.909   2.357   2.695  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.112   3.525   1.536  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.045   3.000   2.727  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.836   2.142  -0.361  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.696   1.198   0.808  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.654   0.382  -0.327  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.520   3.896  -4.065  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.281   2.773  -4.653  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.831   2.917  -5.487  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.491   3.021  -2.677  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.993   1.342  -2.911  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.918   2.431  -4.276  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6   34    4   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    6    8   43   44                                             
CONECT    8    9   15    7   10                                             
CONECT    9    8   45   46   47                                             
CONECT   10   48   11   34    8                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   14   12   15   32                                             
CONECT   14   13   53   54   55                                             
CONECT   15   56    8   13   16                                             
CONECT   16   15   17   19   57                                             
CONECT   17   16   18                                                       
CONECT   18   17   58                                                       
CONECT   19   20   16   59                                                  
CONECT   20   21   19   32                                                  
CONECT   21   20   28   22   60                                             
CONECT   22   26   21   23   61                                             
CONECT   23   22   24   25   62                                             
CONECT   24   23   63   64   65                                             
CONECT   25   23   66   67   68                                             
CONECT   26   27   22   69   70                                             
CONECT   27   28   26   71   72                                             
CONECT   28   30   21   27   29                                             
CONECT   29   28   73   74   75                                             
CONECT   30   31   28   76   77                                             
CONECT   31   32   30   78   79                                             
CONECT   32   31   33   13   20                                             
CONECT   33   32   80   81   82                                             
CONECT   34   35    5   36   10                                             
CONECT   35   34   83   84   85                                             
CONECT   36   34   86   87   88                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
(1R,2S,5R,8R,9R,12R,13R,14S,17S,19R)-12-Hydroperoxy-1,2,5,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicos-10-en-17-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₄

Average Mass

500.7640 Da

Monoisotopic Mass

500.38656 Da

IUPAC Name

(1R,2S,5R,8R,9R,12R,13R,14S,17S,19R)-12-hydroperoxy-1,2,5,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-en-17-yl acetate

Traditional Name

(1R,2S,5R,8R,9R,12R,13R,14S,17S,19R)-12-hydroperoxy-8-isopropyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-en-17-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OO[C@]1([H])C([H])=C2[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H52O4/c1-19(2)21-10-13-29(6)16-17-31(8)22(26(21)29)18-23(36-34)27-30(7)14-12-25(35-20(3)33)28(4,5)24(30)11-15-32(27,31)9/h18-19,21,23-27,34H,10-17H2,1-9H3/t21-,23-,24+,25+,26+,27-,29-,30+,31-,32-/m1/s1

InChI Key

ZFSNVDPFIMUXQN-JTHJKFCFSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taraxacum platycarpum	JEOL database	Warashina, T., et al, Chem. Pharm. Bull. 60, 205 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.44	ALOGPS
logP	7.13	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.92 m³·mol⁻¹	ChemAxon
Polarizability	60.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56930459

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Warashina, T., et al. (2012). Warashina, T., et al, Chem. Pharm. Bull. 60, 205 (2012). Chem. Pharm. Bull..

Showing NP-Card for 3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene (NP0041155)

MOL for NP0041155 (3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene)

3D MOL for NP0041155 (3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene)

3D SDF for NP0041155 (3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene)

3D-SDF for NP0041155 (3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene)

PDB for NP0041155 (3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene)

3D PDB for NP0041155 (3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene)

SMILES for NP0041155 (3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene)

INCHI for NP0041155 (3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene)

Structure for NP0041155 (3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene)

3D Structure for NP0041155 (3beta-acetoxy-11alpha-hydroperoxy-neolup-12-ene)