NP-MRD: Showing NP-Card for leoheteronin E (NP0028470)

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Record Information

Version

2.0

Created at

2021-06-19 20:21:15 UTC

Updated at

2021-06-29 23:55:17 UTC

NP-MRD ID

NP0028470

Secondary Accession Numbers

None

Natural Product Identification

Common Name

leoheteronin E

Provided By

JEOL Database JEOL Logo

Description

leoheteronin E is found in Leonurus heterophyllus Sw. and Leonurus japonicus. leoheteronin E was first documented in 2005 (Giang, P. M., et al.). Based on a literature review very few articles have been published on Isoleopersin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122213D          

 54 56  0  0  0  0            999 V2000
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   -0.9096    0.0990    0.7051 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1857    3.0600   -2.7657 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5045    4.5050   -2.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122213D          

 54 56  0  0  0  0            999 V2000
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   -0.9096    0.0990    0.7051 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3554    0.9349   -4.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915    1.0441   -4.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -0.6909   -3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016    0.5847   -2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -1.1066   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.4502   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -0.1629   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.0901    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.9138   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -2.0299    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -2.4015   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -2.7066    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -5.1886    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -7.1426   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -6.7168   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 11 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 11 12  1  0  0  0  0
 10  7  1  0  0  0  0
  7  6  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  7  8  1  6  0  0  0
  6  5  1  0  0  0  0
  7  9  1  0  0  0  0
  5  3  1  0  0  0  0
  6 31  1  1  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
  2 15  1  0  0  0  0
 21 22  1  0  0  0  0
 13  6  1  0  0  0  0
  3  4  2  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  2 28  1  6  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 20 52  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 16 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])C([H])([H])C2=C([H])C([H])([H])OC2=O)[C@@]([H])(C(=O)C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-13-15(21)12-16-18(2,3)8-5-9-19(16,4)20(13,23)10-6-14-7-11-24-17(14)22/h7,13,16,23H,5-6,8-12H2,1-4H3/t13-,16+,19+,20-/m1/s1

> <INCHI_KEY>
NLYGLXRIIFICRO-UNGRWJMUSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.402931119227794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.6698104659999995

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.091559600959002

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.296282114080835

> <JCHEM_PKA_STRONGEST_BASIC>
-3.238616385990131

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
92.54269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-hexahydronaphthalen-1-yl]ethyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.4412   -0.3673    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    0.0990    0.7051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5599    1.5838    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    2.1577    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    2.3062   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    2.0745   -1.5393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1857    3.0600   -2.7657 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2014    3.1316   -3.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    4.5050   -2.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    2.6969   -3.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    1.2213   -4.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    0.3510   -2.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    0.5272   -1.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1113   -0.0980   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -0.1997   -0.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1629    0.3865   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.7336   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -2.7031   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -4.0918   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -5.1644   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -6.3379   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -5.8500   -2.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   -4.5291   -2.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.8192   -3.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -0.2618    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    0.2326    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.4167    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -0.4097    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    1.9707   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    3.3687   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    2.3594   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    3.9700   -4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    2.2450   -4.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    3.2938   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    5.1889   -3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    4.5458   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    4.9058   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    2.9661   -3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    3.2911   -4.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    0.9349   -4.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915    1.0441   -4.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -0.6909   -3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016    0.5847   -2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -1.1066   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.4502   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -0.1629   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.0901    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.9138   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -2.0299    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -2.4015   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -2.7066    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -5.1886    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -7.1426   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -6.7168   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 11 10  1  0
 18 19  1  0
 19 23  1  0
 11 12  1  0
 10  7  1  0
  7  6  1  0
 21 20  1  0
 20 19  2  0
 13 12  1  0
 13 14  1  6
 13 15  1  0
  7  8  1  6
  6  5  1  0
  7  9  1  0
  5  3  1  0
  6 31  1  1
  3  2  1  0
  2  1  1  0
  2 15  1  0
 21 22  1  0
 13  6  1  0
  3  4  2  0
 15 17  1  0
 15 16  1  1
 22 23  1  0
 23 24  2  0
 11 40  1  0
 11 41  1  0
 10 38  1  0
 10 39  1  0
 12 42  1  0
 12 43  1  0
  5 29  1  0
  5 30  1  0
  2 28  1  6
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 21 53  1  0
 21 54  1  0
 20 52  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 16 47  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      -1.441  -0.367   2.071  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.910   0.099   0.705  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.560   1.584   0.800  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.438   2.158   1.885  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.204   2.306  -0.477  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.283   2.075  -1.539  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.186   3.060  -2.766  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.201   3.132  -3.435  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.504   4.505  -2.290  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.258   2.697  -3.818  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.279   1.221  -4.184  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.507   0.351  -2.953  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.425   0.527  -1.844  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.111  -0.098  -2.364  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.882  -0.200  -0.479  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.163   0.387  -0.143  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.166  -1.734  -0.634  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.982  -2.703  -0.491  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.360  -4.092  -0.868  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.584  -5.164  -0.111  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.902  -6.338  -0.945  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.829  -5.850  -2.283  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.502  -4.529  -2.264  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.348  -3.819  -3.240  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.665  -0.262   2.838  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.297   0.233   2.399  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.744  -1.417   2.066  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.046  -0.410   0.532  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.786   1.971  -0.798  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.122   3.369  -0.228  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.233   2.359  -1.062  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.245   3.970  -4.142  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.445   2.245  -4.020  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.000   3.294  -2.705  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.594   5.189  -3.143  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.452   4.546  -1.741  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.720   4.906  -1.640  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.252   2.966  -3.436  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.114   3.291  -4.730  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.355   0.935  -4.698  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.091   1.044  -4.899  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.549  -0.691  -3.289  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.502   0.585  -2.554  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.285  -1.107  -2.751  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.322   0.450  -3.196  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.662  -0.163  -1.595  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.560  -0.090   0.606  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.686  -1.914  -1.580  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.913  -2.030   0.118  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.124  -2.401  -1.094  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.628  -2.707   0.546  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.540  -5.189   0.968  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.173  -7.143  -0.814  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.909  -6.717  -0.752  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1   15   28                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   29   30                                             
CONECT    6    7    5   31   13                                             
CONECT    7   10    6    8    9                                             
CONECT    8    7   32   33   34                                             
CONECT    9    7   35   36   37                                             
CONECT   10   11    7   38   39                                             
CONECT   11   10   12   40   41                                             
CONECT   12   11   13   42   43                                             
CONECT   13   12   14   15    6                                             
CONECT   14   13   44   45   46                                             
CONECT   15   13    2   17   16                                             
CONECT   16   15   47                                                       
CONECT   17   18   15   48   49                                             
CONECT   18   17   19   50   51                                             
CONECT   19   18   23   20                                                  
CONECT   20   21   19   52                                                  
CONECT   21   20   22   53   54                                             
CONECT   22   21   23                                                       
CONECT   23   19   22   24                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
   -1.4412   -0.3673    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    0.0990    0.7051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5599    1.5838    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    2.1577    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    2.3062   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    2.0745   -1.5393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1857    3.0600   -2.7657 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2014    3.1316   -3.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    4.5050   -2.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    2.6969   -3.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    1.2213   -4.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    0.3510   -2.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    0.5272   -1.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1113   -0.0980   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -0.1997   -0.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1629    0.3865   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.7336   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -2.7031   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -4.0918   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -5.1644   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -6.3379   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -5.8500   -2.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   -4.5291   -2.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.8192   -3.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -0.2618    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    0.2326    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.4167    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -0.4097    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    1.9707   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    3.3687   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    2.3594   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    3.9700   -4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    2.2450   -4.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    3.2938   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    5.1889   -3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    4.5458   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    4.9058   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    2.9661   -3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    3.2911   -4.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    0.9349   -4.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915    1.0441   -4.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -0.6909   -3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016    0.5847   -2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -1.1066   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.4502   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -0.1629   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.0901    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.9138   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -2.0299    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -2.4015   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -2.7066    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -5.1886    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -7.1426   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -6.7168   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 11 10  1  0
 18 19  1  0
 19 23  1  0
 11 12  1  0
 10  7  1  0
  7  6  1  0
 21 20  1  0
 20 19  2  0
 13 12  1  0
 13 14  1  6
 13 15  1  0
  7  8  1  6
  6  5  1  0
  7  9  1  0
  5  3  1  0
  6 31  1  1
  3  2  1  0
  2  1  1  0
  2 15  1  0
 21 22  1  0
 13  6  1  0
  3  4  2  0
 15 17  1  0
 15 16  1  1
 22 23  1  0
 23 24  2  0
 11 40  1  0
 11 41  1  0
 10 38  1  0
 10 39  1  0
 12 42  1  0
 12 43  1  0
  5 29  1  0
  5 30  1  0
  2 28  1  6
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 21 53  1  0
 21 54  1  0
 20 52  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 16 47  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₄

Average Mass

334.4560 Da

Monoisotopic Mass

334.21441 Da

IUPAC Name

3-{2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

Traditional Name

3-{2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-hexahydronaphthalen-1-yl]ethyl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])C([H])([H])C2=C([H])C([H])([H])OC2=O)[C@@]([H])(C(=O)C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H30O4/c1-13-15(21)12-16-18(2,3)8-5-9-19(16,4)20(13,23)10-6-14-7-11-24-17(14)22/h7,13,16,23H,5-6,8-12H2,1-4H3/t13-,16+,19+,20-/m1/s1

InChI Key

NLYGLXRIIFICRO-UNGRWJMUSA-N

Experimental Spectra

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

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Leonurus heterophyllus Sw.	JEOL database	Giang, P. M., et al, Chem. Pharm. Bull. 53, 938 (2005)
Leonurus japonicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
2-furanone
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Carboxylic acid ester
Cyclic ketone
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
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	3.39	ALOGPS
logP	3.67	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.54 m³·mol⁻¹	ChemAxon
Polarizability	37.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9534500

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11359573

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Giang, P. M., et al. (2005). Giang, P. M., et al, Chem. Pharm. Bull. 53, 938 (2005). Chem. Pharm. Bull..

Showing NP-Card for leoheteronin E (NP0028470)

MOL for NP0028470 (leoheteronin E)

3D MOL for NP0028470 (leoheteronin E)

3D SDF for NP0028470 (leoheteronin E)

3D-SDF for NP0028470 (leoheteronin E)

PDB for NP0028470 (leoheteronin E)

3D PDB for NP0028470 (leoheteronin E)

SMILES for NP0028470 (leoheteronin E)

INCHI for NP0028470 (leoheteronin E)

Structure for NP0028470 (leoheteronin E)

3D Structure for NP0028470 (leoheteronin E)