NP-MRD: Showing NP-Card for elaeocarpucin E (NP0036570)

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Record Information

Version

1.0

Created at

2021-06-20 19:42:31 UTC

Updated at

2021-06-30 00:08:17 UTC

NP-MRD ID

NP0036570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

elaeocarpucin E

Provided By

JEOL Database JEOL Logo

Description

Elaeocarpucin E belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton. elaeocarpucin E is found in Eleaocarpus chinensis. It was first documented in 2012 (Pan, L., et al.). Based on a literature review very few articles have been published on Elaeocarpucin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121423D          

 79 83  0  0  0  0            999 V2000
    3.5087    6.7953   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    6.2563   -2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    6.8967   -3.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    7.8235   -3.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    5.2738   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    4.4562   -0.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3394    4.9509    0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0429    3.9769    1.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2097    4.4224    2.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    4.0208    2.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    2.5774    0.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050    2.2462    0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1729    0.7356   -0.0925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1523    0.2221    0.5384 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.3732   -2.5348    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -4.0276    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -4.4587   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945   -5.9048    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -5.2652   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -3.9329   -2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    3.5087    6.7953   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    6.2563   -2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    6.8967   -3.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    7.8235   -3.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    5.2738   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    4.4562   -0.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3394    4.9509    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.9769    1.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2097    4.4224    2.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1080    2.5774    0.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050    2.2462    0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6654   -2.8763    3.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -3.5881    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    1.2164    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800    1.7320    3.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    1.9205    3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    0.1902    3.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    1.1888    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 20 19  1  0
 14 13  1  0
 13 12  1  0
 11 33  1  0
 11 12  1  0
  2  3  1  0
 22 23  1  0
  2  1  1  0
  5  2  2  0
 20 28  1  0
 11  8  1  0
 12 35  1  0
 35  6  1  0
  6  7  1  0
  7  8  1  0
 19 18  2  0
 25 26  1  6
 18 17  1  0
 25 27  1  0
 17 16  1  0
 30 31  2  0
 28 16  1  0
 23 24  1  0
  5  6  1  0
 28 29  1  1
 16 55  1  1
 22 21  1  0
 33 34  1  1
 23 25  1  0
  8 10  1  1
 28 30  1  0
  8  9  1  0
 16 14  1  0
 11 48  1  6
 33 32  1  0
 20 59  1  6
 32 30  1  0
 14 15  1  6
 33 14  1  0
  3 39  1  0
 25 19  1  0
  3  4  2  0
  5 40  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 41  1  1
 22 62  1  0
 22 63  1  0
 23 64  1  6
 21 60  1  0
 21 61  1  0
 18 58  1  0
 17 56  1  0
 17 57  1  0
 32 75  1  0
 32 76  1  0
 13 50  1  0
 13 51  1  0
 12 49  1  1
  7 42  1  0
  7 43  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 24 65  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
M  END


  Mrv1652306202121423D          

 79 83  0  0  0  0            999 V2000
    3.5087    6.7953   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    6.2563   -2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    6.8967   -3.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    7.8235   -3.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    5.2738   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    4.4562   -0.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3394    4.9509    0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0429    3.9769    1.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2097    4.4224    2.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    4.0208    2.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    2.5774    0.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050    2.2462    0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1729    0.7356   -0.0925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1523    0.2221    0.5384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1908    0.3109   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -1.2118    1.1517 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2580   -2.3333    0.1633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9008   -2.9807   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -2.8849   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -2.1356    1.1395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5715   -2.9935    1.9651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7930   -3.4177    1.1545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3811   -4.2211   -0.0772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8367   -5.4752    0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -3.4678   -0.9815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9004   -4.4439   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -2.2904   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -1.5893    2.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9018   -2.6472    3.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -0.3759    2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -0.5373    3.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    1.0418    2.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3777    1.2608    1.7171 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6119    1.1300    2.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    3.0914   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    7.8831   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602    6.3890   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    6.5629   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    6.4902   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    4.9896   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    4.4996    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    5.9444    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    5.0622   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    5.4746    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    3.8589    3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    4.3098    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    4.8766    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    2.7079    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    2.4202    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    0.2513    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    0.5332   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    0.1914   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477    1.2629   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.4422   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -1.1922    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -1.9505   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -3.1211    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -3.5306   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -1.2632    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -3.8983    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -2.4343    2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732   -2.5348    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -4.0276    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -4.4587   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945   -5.9048    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -5.2652   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -3.9329   -2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -4.8902   -2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761   -1.5543   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -2.6498   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -1.7571   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -2.2824    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -2.8763    3.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -3.5881    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    1.2164    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800    1.7320    3.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    1.9205    3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    0.1902    3.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    1.1888    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 20 19  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
  5  2  2  0  0  0  0
 20 28  1  0  0  0  0
 11  8  1  0  0  0  0
 12 35  1  0  0  0  0
 35  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 19 18  2  0  0  0  0
 25 26  1  6  0  0  0
 18 17  1  0  0  0  0
 25 27  1  0  0  0  0
 17 16  1  0  0  0  0
 30 31  2  0  0  0  0
 28 16  1  0  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  1  0  0  0
 16 55  1  1  0  0  0
 22 21  1  0  0  0  0
 33 34  1  1  0  0  0
 23 25  1  0  0  0  0
  8 10  1  1  0  0  0
 28 30  1  0  0  0  0
  8  9  1  0  0  0  0
 16 14  1  0  0  0  0
 11 48  1  6  0  0  0
 33 32  1  0  0  0  0
 20 59  1  6  0  0  0
 32 30  1  0  0  0  0
 14 15  1  6  0  0  0
 33 14  1  0  0  0  0
  3 39  1  0  0  0  0
 25 19  1  0  0  0  0
  3  4  2  0  0  0  0
  5 40  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  6 41  1  1  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  6  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 18 58  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 12 49  1  1  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 24 65  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 10 47  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])C(=C([H])C([H])([H])[C@@]3([H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@@]([H])(C(\[H])=C(\C([H])=O)C([H])([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C(=O)[C@@]23C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-17(16-31)12-18-13-29(6,34)25-21(35-18)14-27(4)22-10-8-19-20(9-11-23(32)26(19,2)3)30(22,7)24(33)15-28(25,27)5/h8,12,16,18,20-23,25,32,34H,9-11,13-15H2,1-7H3/b17-12+/t18-,20+,21+,22-,23-,25-,27-,28+,29-,30-/m0/s1

> <INCHI_KEY>
NZGITYVJSRBFQS-HHMFILIPSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.955543814666484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(1S,2S,4R,6R,8S,9R,10R,13R,14R,17S)-8,17-dihydroxy-2,8,10,13,18,18-hexamethyl-12-oxo-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-19-en-6-yl]-2-methylprop-2-enal

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.3138528053333345

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.40845653136957

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.59475118204243

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8703168237701132

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
137.5109

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(1S,2S,4R,6R,8S,9R,10R,13R,14R,17S)-8,17-dihydroxy-2,8,10,13,18,18-hexamethyl-12-oxo-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-19-en-6-yl]-2-methylprop-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    3.5087    6.7953   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    6.2563   -2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    6.8967   -3.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    7.8235   -3.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    5.2738   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    4.4562   -0.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3394    4.9509    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.9769    1.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2097    4.4224    2.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    4.0208    2.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    2.5774    0.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050    2.2462    0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1729    0.7356   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    0.2221    0.5384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1908    0.3109   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -1.2118    1.1517 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2580   -2.3333    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -2.9807   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -2.8849   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -2.1356    1.1395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5715   -2.9935    1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930   -3.4177    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -4.2211   -0.0772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8367   -5.4752    0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -3.4678   -0.9815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9004   -4.4439   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -2.2904   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -1.5893    2.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9018   -2.6472    3.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5671   -0.5373    3.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3777    1.2608    1.7171 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2923    3.0914   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4979    6.5629   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    6.4902   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    4.9896   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    4.4996    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    5.9444    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    5.0622   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    5.4746    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    3.8589    3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    4.3098    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    4.8766    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    2.7079    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    2.4202    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    0.2513    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    0.5332   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    0.1914   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477    1.2629   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.4422   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -1.1922    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -1.9505   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -3.1211    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -3.5306   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -1.2632    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -3.8983    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -2.4343    2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732   -2.5348    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -4.0276    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -4.4587   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945   -5.9048    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -5.2652   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -3.9329   -2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -4.8902   -2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761   -1.5543   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -2.6498   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -1.7571   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -2.2824    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -2.8763    3.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -3.5881    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    1.2164    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800    1.7320    3.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    1.9205    3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    0.1902    3.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    1.1888    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 20 19  1  0
 14 13  1  0
 13 12  1  0
 11 33  1  0
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  2  3  1  0
 22 23  1  0
  2  1  1  0
  5  2  2  0
 20 28  1  0
 11  8  1  0
 12 35  1  0
 35  6  1  0
  6  7  1  0
  7  8  1  0
 19 18  2  0
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 30 31  2  0
 28 16  1  0
 23 24  1  0
  5  6  1  0
 28 29  1  1
 16 55  1  1
 22 21  1  0
 33 34  1  1
 23 25  1  0
  8 10  1  1
 28 30  1  0
  8  9  1  0
 16 14  1  0
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 32 30  1  0
 14 15  1  6
 33 14  1  0
  3 39  1  0
 25 19  1  0
  3  4  2  0
  5 40  1  0
  1 36  1  0
  1 37  1  0
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 22 63  1  0
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 17 56  1  0
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 32 75  1  0
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 13 50  1  0
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  7 42  1  0
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 26 66  1  0
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 27 69  1  0
 27 70  1  0
 27 71  1  0
 24 65  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 15 52  1  0
 15 53  1  0
 15 54  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       3.509   6.795  -1.141  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.438   6.256  -2.038  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.334   6.897  -3.379  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.057   7.824  -3.725  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.561   5.274  -1.761  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.488   4.456  -0.501  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.339   4.951   0.408  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.043   3.977   1.578  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.210   4.422   2.332  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.144   4.021   2.483  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.108   2.577   0.957  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.205   2.246   0.217  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.173   0.736  -0.093  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.152   0.222   0.538  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.191   0.311  -0.625  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.107  -1.212   1.152  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.258  -2.333   0.163  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.901  -2.981  -0.519  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.189  -2.885  -0.139  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.580  -2.136   1.139  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.571  -2.994   1.965  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.793  -3.418   1.155  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.381  -4.221  -0.077  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.837  -5.475   0.350  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.357  -3.468  -0.982  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.900  -4.444  -2.097  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.066  -2.290  -1.696  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.377  -1.589   2.009  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.902  -2.647   3.046  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.930  -0.376   2.816  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.567  -0.537   3.862  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.784   1.042   2.268  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.378   1.261   1.717  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.612   1.130   2.916  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.292   3.091  -0.923  0.00  0.00           O+0
HETATM   36  H   UNK     0       3.419   7.883  -1.049  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.460   6.389  -0.128  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.498   6.563  -1.549  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.560   6.490  -4.053  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.819   4.990  -2.507  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.439   4.500   0.042  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.597   5.944   0.798  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.574   5.062  -0.194  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.129   5.475   2.629  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.332   3.859   3.262  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.113   4.310   1.725  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.129   4.877   2.948  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.920   2.708   0.229  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.096   2.420   0.834  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.032   0.251   0.388  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.251   0.533  -1.166  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.223   0.191  -0.303  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.148   1.263  -1.164  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.988  -0.442  -1.393  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.755  -1.192   1.833  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.948  -1.950  -0.598  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.810  -3.121   0.691  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.626  -3.531  -1.415  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.161  -1.263   0.818  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.079  -3.898   2.341  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.925  -2.434   2.838  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.373  -2.535   0.865  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.440  -4.028   1.797  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.280  -4.459  -0.660  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.495  -5.905   0.923  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.293  -5.265  -1.699  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.312  -3.933  -2.868  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.765  -4.890  -2.603  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.476  -1.554  -0.998  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.898  -2.650  -2.312  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.373  -1.757  -2.358  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.035  -2.282   3.610  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.665  -2.876   3.797  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.616  -3.588   2.565  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.569   1.216   1.528  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.980   1.732   3.095  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.430   1.921   3.652  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.501   0.190   3.464  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.662   1.189   2.617  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1    5                                                  
CONECT    3    2   39    4                                                  
CONECT    4    3                                                            
CONECT    5    2    6   40                                                  
CONECT    6   35    7    5   41                                             
CONECT    7    6    8   42   43                                             
CONECT    8   11    7   10    9                                             
CONECT    9    8   44   45   46                                             
CONECT   10    8   47                                                       
CONECT   11   33   12    8   48                                             
CONECT   12   13   11   35   49                                             
CONECT   13   14   12   50   51                                             
CONECT   14   13   16   15   33                                             
CONECT   15   14   52   53   54                                             
CONECT   16   17   28   55   14                                             
CONECT   17   18   16   56   57                                             
CONECT   18   19   17   58                                                  
CONECT   19   20   18   25                                                  
CONECT   20   21   19   28   59                                             
CONECT   21   20   22   60   61                                             
CONECT   22   23   21   62   63                                             
CONECT   23   22   24   25   64                                             
CONECT   24   23   65                                                       
CONECT   25   26   27   23   19                                             
CONECT   26   25   66   67   68                                             
CONECT   27   25   69   70   71                                             
CONECT   28   20   16   29   30                                             
CONECT   29   28   72   73   74                                             
CONECT   30   31   28   32                                                  
CONECT   31   30                                                            
CONECT   32   33   30   75   76                                             
CONECT   33   11   34   32   14                                             
CONECT   34   33   77   78   79                                             
CONECT   35   12    6                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
    3.5087    6.7953   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    6.2563   -2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    6.8967   -3.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    7.8235   -3.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    5.2738   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    4.4562   -0.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3394    4.9509    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.9769    1.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2097    4.4224    2.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    4.0208    2.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    2.5774    0.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050    2.2462    0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1729    0.7356   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    0.2221    0.5384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1908    0.3109   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -1.2118    1.1517 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2580   -2.3333    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -2.9807   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9476   -1.9505   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -3.1211    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2935   -5.2652   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7651   -4.8902   -2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761   -1.5543   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5007    0.1902    3.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    1.1888    2.6173 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

C₃₀H₄₄O₅

Average Mass

484.6770 Da

Monoisotopic Mass

484.31887 Da

IUPAC Name

(2E)-3-[(1S,2S,4R,6R,8S,9R,10R,13R,14R,17S)-8,17-dihydroxy-2,8,10,13,18,18-hexamethyl-12-oxo-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-19-en-6-yl]-2-methylprop-2-enal

Traditional Name

(2E)-3-[(1S,2S,4R,6R,8S,9R,10R,13R,14R,17S)-8,17-dihydroxy-2,8,10,13,18,18-hexamethyl-12-oxo-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-19-en-6-yl]-2-methylprop-2-enal

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])C(=C([H])C([H])([H])[C@@]3([H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@@]([H])(C(\[H])=C(\C([H])=O)C([H])([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C(=O)[C@@]23C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H44O5/c1-17(16-31)12-18-13-29(6,34)25-21(35-18)14-27(4)22-10-8-19-20(9-11-23(32)26(19,2)3)30(22,7)24(33)15-28(25,27)5/h8,12,16,18,20-23,25,32,34H,9-11,13-15H2,1-7H3/b17-12+/t18-,20+,21+,22-,23-,25-,27-,28+,29-,30-/m0/s1

InChI Key

NZGITYVJSRBFQS-HHMFILIPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eleaocarpus chinensis	JEOL database	Pan, L., et al, J. Nat. Prod. 75,444 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

11-oxosteroids

Alternative Parents

Substituents

20-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
11-oxosteroid
Delta-5-steroid
Oxane
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Tertiary alcohol
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aldehyde
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	4.38	ALOGPS
logP	3.31	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.59	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.51 m³·mol⁻¹	ChemAxon
Polarizability	55.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

28531988

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57379940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pan, L., et al. (2012). Pan, L., et al, J. Nat. Prod. 75,444 (2012). J. Nat. Prod..

Showing NP-Card for elaeocarpucin E (NP0036570)

MOL for NP0036570 (elaeocarpucin E)

3D MOL for NP0036570 (elaeocarpucin E)

3D SDF for NP0036570 (elaeocarpucin E)

3D-SDF for NP0036570 (elaeocarpucin E)

PDB for NP0036570 (elaeocarpucin E)

3D PDB for NP0036570 (elaeocarpucin E)

SMILES for NP0036570 (elaeocarpucin E)

INCHI for NP0036570 (elaeocarpucin E)

Structure for NP0036570 (elaeocarpucin E)

3D Structure for NP0036570 (elaeocarpucin E)