NP-MRD: Showing NP-Card for Erinaceolactone D (NP0015445)

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Record Information

Version

1.0

Created at

2021-01-06 00:38:25 UTC

Updated at

2021-07-15 17:19:58 UTC

NP-MRD ID

NP0015445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erinaceolactone D

Provided By

NPAtlas

Description

(2E,4S,6E)-4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Erinaceolactone D is found in Hericium erinaceus. It was first documented in 2017 (PMID: 27243466). Based on a literature review very few articles have been published on (2E,4S,6E)-4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117193D          

 48 49  0  0  0  0            999 V2000
   -3.3288    2.5660    2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    1.3740    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    0.6335    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    1.0377    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    0.2877   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -0.8615   -1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -1.2685   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -2.4358   -0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -0.5372    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.9020    1.4788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0909   -0.1129    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.6711    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.1082    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    0.1591    0.4709 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6155   -0.1077   -0.9563 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9065   -1.4325   -1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.8509   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    0.9514   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.0451   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    1.9211   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    2.7056   -2.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0471    1.9538   -1.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   -1.4912   -2.2575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8252   -0.6378   -2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467    0.4378   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6626    1.3806   -1.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010    3.2310    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    3.1705    3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    2.3082    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    1.9512    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -2.7609   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5224   -1.5669   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8706   -0.9572   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    0.5470    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -0.1023   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    1.1151   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 19 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.3288    2.5660    2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    1.3740    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    0.6335    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    1.0377    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2886    0.0451   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242117193D          

 48 49  0  0  0  0            999 V2000
   -3.3288    2.5660    2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    1.3740    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9  3  1  0  0  0  0
 25  5  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  4 30  1  0  0  0  0
  8 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  6  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])[C@@]([H])(O[H])C([H])([H])C(=C(/[H])C([H])([H])C1=C(O[H])C2=C(C([H])=C1OC([H])([H])[H])C(=O)OC2([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-10(6-12(20)7-11(2)18(22)23)4-5-13-16(25-3)8-14-15(17(13)21)9-26-19(14)24/h4,7-8,12,20-21H,5-6,9H2,1-3H3,(H,22,23)/b10-4+,11-7+/t12-/m0/s1

> <INCHI_KEY>
FUNURVVEMQFKSS-CESJFQIBSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.378

> <EXACT_MASS>
362.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50257153555291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4S,6E)-4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.4158763003333332

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.00430700222344

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.234581332501651

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9041809163873884

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
96.36009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4S,6E)-4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.3288    2.5660    2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    1.3740    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    0.6335    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    1.0377    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    0.2877   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -0.8615   -1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -1.2685   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -2.4358   -0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -0.5372    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.9020    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -0.1129    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.6711    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.1082    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    0.1591    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -0.1077   -0.9563 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9065   -1.4325   -1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.8509   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    0.9514   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.0451   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    1.9211   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    2.7056   -2.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0471    1.9538   -1.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   -1.4912   -2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252   -0.6378   -2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467    0.4378   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6626    1.3806   -1.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010    3.2310    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    3.1705    3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    2.3082    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    1.9512    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -2.7609   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -0.6435    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -1.9798    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.9819    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -2.4186    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -2.7406    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -2.4575   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    1.2304    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -0.1928    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    0.0631   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -1.5669   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    1.5620   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706   -0.9572   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    0.5470    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -0.1023   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    1.1151   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -1.5869   -3.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333   -2.4913   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
  9  3  1  0
 25  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  6
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  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      -3.329   2.566   2.403  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.659   1.374   2.053  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.145   0.634   0.987  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.256   1.038   0.275  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.724   0.288  -0.782  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.061  -0.862  -1.103  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.938  -1.268  -0.383  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.311  -2.436  -0.753  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.459  -0.537   0.669  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.278  -0.902   1.479  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.091  -0.113   1.170  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.026  -0.671   0.791  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.135  -2.108   0.661  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.259   0.159   0.471  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.615  -0.108  -0.956  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.906  -1.433  -1.246  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.560   0.851  -1.541  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.841   0.951  -1.150  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.289   0.045  -0.083  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.744   1.921  -1.761  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.412   2.706  -2.663  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.047   1.954  -1.294  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.737  -1.491  -2.257  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.825  -0.638  -2.578  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.847   0.438  -1.713  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.663   1.381  -1.705  0.00  0.00           O+0
HETATM   27  H   UNK     0      -3.501   3.231   1.529  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.758   3.171   3.137  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.340   2.308   2.787  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.768   1.951   0.545  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.508  -2.761  -0.264  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.492  -0.644   2.582  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.183  -1.980   1.515  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.180   0.982   1.273  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.226  -2.419   0.739  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.646  -2.741   1.416  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.855  -2.458  -0.367  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.037   1.230   0.569  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.009  -0.193   1.209  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.640   0.063  -1.517  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.522  -1.567  -1.978  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.297   1.562  -2.344  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.871  -0.957  -0.091  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.266   0.547   0.921  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.399  -0.102  -0.262  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.635   1.115  -1.394  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.054  -1.587  -3.105  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.133  -2.491  -2.015  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   31                                                       
CONECT    9    7   10    3                                                  
CONECT   10    9   11   32   33                                             
CONECT   11   10   12   34                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   35   36   37                                             
CONECT   14   12   15   38   39                                             
CONECT   15   14   16   17   40                                             
CONECT   16   15   41                                                       
CONECT   17   15   18   42                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   43   44   45                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   46                                                       
CONECT   23    6   24   47   48                                             
CONECT   24   23   25                                                       
CONECT   25   24   26    5                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    8                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
   -3.3288    2.5660    2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    1.3740    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    0.6335    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    1.0377    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    0.2877   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -0.8615   -1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -1.2685   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -2.4358   -0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -0.5372    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.9020    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -0.1129    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.6711    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.1082    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    0.1591    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -0.1077   -0.9563 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9065   -1.4325   -1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.8509   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    0.9514   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.0451   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    1.9211   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    2.7056   -2.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0471    1.9538   -1.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   -1.4912   -2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252   -0.6378   -2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467    0.4378   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6626    1.3806   -1.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010    3.2310    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    3.1705    3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    2.3082    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    1.9512    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -2.7609   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -0.6435    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -1.9798    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.9819    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -2.4186    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -2.7406    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -2.4575   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    1.2304    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -0.1928    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    0.0631   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -1.5669   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    1.5620   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706   -0.9572   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    0.5470    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -0.1023   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    1.1151   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -1.5869   -3.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333   -2.4913   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
  9  3  1  0
 25  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  6
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4S,6E)-4-Hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoate	Generator

Chemical Formula

C₁₉H₂₂O₇

Average Mass

362.3780 Da

Monoisotopic Mass

362.13655 Da

IUPAC Name

(2E,4S,6E)-4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid

Traditional Name

(2E,4S,6E)-4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C\C=C(/C)C[C@H](O)\C=C(/C)C(O)=O)C(O)=C2COC(=O)C2=C1

InChI Identifier

InChI=1S/C19H22O7/c1-10(6-12(20)7-11(2)18(22)23)4-5-13-16(25-3)8-14-15(17(13)21)9-26-19(14)24/h4,7-8,12,20-21H,5-6,9H2,1-3H3,(H,22,23)/b10-4+,11-7+/t12-/m0/s1

InChI Key

FUNURVVEMQFKSS-CESJFQIBSA-N

Experimental Spectra

Not Available

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
Hericium erinaceus	NPAtlas	27243466

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Isobenzofuranone
Phthalide
Monoterpenoid
Bicyclic monoterpenoid
Aromatic monoterpenoid
Isocoumaran
Medium-chain hydroxy acid
Medium-chain fatty acid
Anisole
1-hydroxy-4-unsubstituted benzenoid
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Alkyl aryl ether
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.13	ALOGPS
logP	2.42	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.36 m³·mol⁻¹	ChemAxon
Polarizability	37.5 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA024145

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441802

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591310

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang XL, Gao J, Li J, Long HP, Xu PS, Xu KP, Tan GS: Three new isobenzofuranone derivatives from the fruiting bodies of Hericium erinaceus. J Asian Nat Prod Res. 2017 Feb;19(2):134-139. doi: 10.1080/10286020.2016.1183653. Epub 2016 May 31. [PubMed:27243466 ]

Showing NP-Card for Erinaceolactone D (NP0015445)

MOL for NP0015445 (Erinaceolactone D)

3D MOL for NP0015445 (Erinaceolactone D)

3D SDF for NP0015445 (Erinaceolactone D)

3D-SDF for NP0015445 (Erinaceolactone D)

PDB for NP0015445 (Erinaceolactone D)

3D PDB for NP0015445 (Erinaceolactone D)

SMILES for NP0015445 (Erinaceolactone D)

INCHI for NP0015445 (Erinaceolactone D)

Structure for NP0015445 (Erinaceolactone D)

3D Structure for NP0015445 (Erinaceolactone D)