NP-MRD: Showing NP-Card for Myrothecol E (NP0013166)

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Record Information

Version

2.0

Created at

2021-01-05 22:37:07 UTC

Updated at

2021-07-15 17:13:45 UTC

NP-MRD ID

NP0013166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myrothecol E

Provided By

NPAtlas

Description

Myrothecol E is found in Myrothecium sp. SC0265. Based on a literature review very few articles have been published on Myrothecol E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119333D          

 64 67  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242119333D          

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   -3.1022    0.2296   -0.6916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1035    0.4939   -1.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -0.8172   -1.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8543   -1.4918   -0.5967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4999   -2.7417   -0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -0.6855    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5248   -0.1922    1.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    0.3815    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    0.7888    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7731    0.5738   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -1.0527   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.1226    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -1.4608    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1995   -0.6247    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574   -0.5896    2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815    0.9547    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    1.9627    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    2.4662   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    1.7724    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    3.4109    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    2.3403    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    3.2448   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    2.0434   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    2.4048   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    0.8468   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    0.9125    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721    0.2643   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    1.8790   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -1.4683   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -1.7493   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710   -3.3864   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9611   -2.0863    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383   -1.2099   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658   -0.4568    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700    0.9785    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 18  2  1  0  0  0  0
 22 20  1  0  0  0  0
 16  5  1  0  0  0  0
 29 20  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  1  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  1  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 22 58  1  6  0  0  0
 23 59  1  6  0  0  0
 24 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])C(=O)[C@@]2(O[C@]2([H])[C@@]1([H])O[H])C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O6/c1-14-6-7-18-22(3,13-29-15(2)26)8-5-9-23(18,4)17(14)11-24-19(27)10-16(12-25)20(28)21(24)30-24/h10,17-18,20-21,25,28H,1,5-9,11-13H2,2-4H3/t17-,18-,20-,21+,22-,23+,24-/m0/s1

> <INCHI_KEY>
RNYUTVWIONIUFX-DXRILCQASA-N

> <FORMULA>
C24H34O6

> <MOLECULAR_WEIGHT>
418.53

> <EXACT_MASS>
418.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.663395382175494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,4aR,5S,8aR)-5-{[(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]methyl}-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methyl acetate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.2884923969999984

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.25531194598732

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.180562623867818

> <JCHEM_PKA_STRONGEST_BASIC>
-2.784505233123804

> <JCHEM_POLAR_SURFACE_AREA>
96.36

> <JCHEM_REFRACTIVITY>
111.58429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,4aR,5S,8aR)-5-{[(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 67  0  0  0  0  0  0  0  0999 V2000
   -1.2979   -1.5924    1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.9799    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -1.7757   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -1.1451   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -0.0192   -0.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0655    0.3832    0.0040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8167    0.0233   -1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -0.3486    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.1984    1.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710   -0.5275    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931   -0.1365    1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923   -1.1381    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657    1.8549    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    2.3267    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    2.2839    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    1.0696   -0.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6684    1.5764   -1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    0.5218   -0.0512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7546    0.7875   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    0.2296   -0.6916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1035    0.4939   -1.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -0.8172   -1.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8543   -1.4918   -0.5967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4999   -2.7417   -0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -0.6855    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0116   -1.0854    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5248   -0.1922    1.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    0.3815    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    0.7888    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    1.6092    1.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2404   -2.8260   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.8918   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -1.9123   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -0.8156   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -0.4651    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    0.2692   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    0.5738   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -1.0527   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.1226    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -1.4608    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1995   -0.6247    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574   -0.5896    2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815    0.9547    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    1.9627    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    2.4662   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    1.7724    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    3.4109    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    2.3403    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    3.2448   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    2.0434   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    2.4048   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    0.8468   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2507   -1.4683   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -1.7493   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710   -3.3864   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9611   -2.0863    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383   -1.2099   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658   -0.4568    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700    0.9785    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 29 30  2  0
 18  2  1  0
 22 20  1  0
 16  5  1  0
 29 20  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  1
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
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 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  0
 19 57  1  0
 22 58  1  6
 23 59  1  6
 24 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.298  -1.592   1.101  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.684  -0.980   0.105  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.086  -1.776  -0.888  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.444  -1.145  -1.106  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.607  -0.019  -0.107  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.066   0.383   0.004  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.817   0.023  -1.239  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.603  -0.349   1.201  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.872  -0.198   1.608  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.071  -0.528   1.129  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.293  -0.137   1.930  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.192  -1.138   0.055  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.266   1.855   0.277  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.157   2.327   1.172  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.833   2.284   0.487  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.645   1.070  -0.402  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.668   1.576  -1.824  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.745   0.522  -0.051  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.755   0.788  -1.103  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.102   0.230  -0.692  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.104   0.494  -1.800  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.724  -0.817  -1.277  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.854  -1.492  -0.597  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.500  -2.742  -0.072  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.610  -0.686   0.374  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.012  -1.085   0.770  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.525  -0.192   1.684  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.091   0.382   0.908  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.735   0.789   0.538  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.190   1.609   1.312  0.00  0.00           O+0
HETATM   31  H   UNK     0      -1.866  -1.009   1.835  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.238  -2.652   1.187  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.240  -2.826  -0.522  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.476  -1.892  -1.841  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.247  -1.912  -0.900  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.476  -0.816  -2.148  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.276  -0.465   0.878  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.187   0.269  -2.164  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.773   0.574  -1.329  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.020  -1.053  -1.378  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.922  -0.123   2.084  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.339  -1.461   1.025  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.200  -0.625   1.513  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.157  -0.590   2.953  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.381   0.955   1.987  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.212   1.963   0.888  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.438   2.466  -0.608  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.193   1.772   2.120  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.387   3.411   1.397  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.059   2.340   1.294  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.704   3.245  -0.085  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.616   2.043  -2.089  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.097   2.405  -1.910  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.398   0.847  -2.584  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.089   0.913   0.917  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.472   0.264  -2.031  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.918   1.879  -1.236  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.251  -1.468  -2.070  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.604  -1.749  -1.410  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.271  -3.386  -0.140  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.961  -2.086   1.274  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.638  -1.210  -0.131  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.366  -0.457   2.628  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.670   0.979   1.640  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    1    3   18                                                  
CONECT    3    2    4   33   34                                             
CONECT    4    3    5   35   36                                             
CONECT    5    4    6   16   37                                             
CONECT    6    5    7    8   13                                             
CONECT    7    6   38   39   40                                             
CONECT    8    6    9   41   42                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   43   44   45                                             
CONECT   12   10                                                            
CONECT   13    6   14   46   47                                             
CONECT   14   13   15   48   49                                             
CONECT   15   14   16   50   51                                             
CONECT   16   15   17   18    5                                             
CONECT   17   16   52   53   54                                             
CONECT   18   16   19    2   55                                             
CONECT   19   18   20   56   57                                             
CONECT   20   19   21   22   29                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   20   58                                             
CONECT   23   22   24   25   59                                             
CONECT   24   23   60                                                       
CONECT   25   23   26   28                                                  
CONECT   26   25   27   61   62                                             
CONECT   27   26   63                                                       
CONECT   28   25   29   64                                                  
CONECT   29   28   30   20                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

RDKit          3D

64 67  0  0  0  0  0  0  0  0999 V2000
   -1.2979   -1.5924    1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.9799    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -1.7757   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -1.1451   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -0.0192   -0.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0655    0.3832    0.0040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8167    0.0233   -1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -0.3486    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.1984    1.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710   -0.5275    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931   -0.1365    1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923   -1.1381    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657    1.8549    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    2.3267    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    2.2839    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    1.0696   -0.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6684    1.5764   -1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    0.5218   -0.0512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7546    0.7875   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    0.2296   -0.6916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1035    0.4939   -1.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -0.8172   -1.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8543   -1.4918   -0.5967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4999   -2.7417   -0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -0.6855    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0116   -1.0854    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5248   -0.1922    1.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    0.3815    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    0.7888    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    1.6092    1.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -1.0089    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -2.6523    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -2.8260   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.8918   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -1.9123   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -0.8156   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -0.4651    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    0.2692   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    0.5738   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -1.0527   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.1226    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -1.4608    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1995   -0.6247    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574   -0.5896    2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815    0.9547    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    1.9627    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    2.4662   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    1.7724    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    3.4109    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    2.3403    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    3.2448   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    2.0434   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    2.4048   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    0.8468   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    0.9125    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721    0.2643   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    1.8790   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -1.4683   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -1.7493   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710   -3.3864   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9611   -2.0863    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383   -1.2099   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658   -0.4568    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700    0.9785    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 29 30  2  0
 18  2  1  0
 22 20  1  0
 16  5  1  0
 29 20  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  1
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  0
 19 57  1  0
 22 58  1  6
 23 59  1  6
 24 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(1R,4AR,5S,8ar)-5-{[(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]methyl}-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methyl acetic acid	Generator

Chemical Formula

C₂₄H₃₄O₆

Average Mass

418.5300 Da

Monoisotopic Mass

418.23554 Da

IUPAC Name

[(1R,4aR,5S,8aR)-5-{[(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]methyl}-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methyl acetate

Traditional Name

[(1R,4aR,5S,8aR)-5-{[(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H](C[C@@]34O[C@@H]3[C@@H](O)C(CO)=CC4=O)C(=C)CC[C@@H]12

InChI Identifier

InChI=1S/C24H34O6/c1-14-6-7-18-22(3,13-29-15(2)26)8-5-9-23(18,4)17(14)11-24-19(27)10-16(12-25)20(28)21(24)30-24/h10,17-18,20-21,25,28H,1,5-9,11-13H2,2-4H3/t17-,18-,20-,21+,22-,23+,24-/m0/s1

InChI Key

RNYUTVWIONIUFX-DXRILCQASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pyridine-d5, 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, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Myrothecium sp. SC0265	NPAtlas	25089733

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	2.27	ALOGPS
logP	2.29	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	111.58 m³·mol⁻¹	ChemAxon
Polarizability	45.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA005912

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34501416

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118711161

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Myrothecol E (NP0013166)

MOL for NP0013166 (Myrothecol E)

3D MOL for NP0013166 (Myrothecol E)

3D SDF for NP0013166 (Myrothecol E)

3D-SDF for NP0013166 (Myrothecol E)

PDB for NP0013166 (Myrothecol E)

3D PDB for NP0013166 (Myrothecol E)

SMILES for NP0013166 (Myrothecol E)

INCHI for NP0013166 (Myrothecol E)

Structure for NP0013166 (Myrothecol E)

3D Structure for NP0013166 (Myrothecol E)