NP-MRD: Showing NP-Card for (2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid (NP0231564)

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Record Information

Version

2.0

Created at

2022-09-06 12:29:04 UTC

Updated at

2022-09-06 12:29:04 UTC

NP-MRD ID

NP0231564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid

Description

Erinacerin Q belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. (2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid is found in Hericium erinaceus. Based on a literature review very few articles have been published on Erinacerin Q.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214292D          

 32 34  0  0  0  0            999 V2000
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 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  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
    3.8150   -1.2350    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.4815    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.5480   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -1.4355    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -0.7158    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    0.0719    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    0.2384    2.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    0.7044    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    0.5697    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -0.2046   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -0.8553   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.6165   -2.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188   -0.2000   -1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051    0.6576   -1.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7038    1.0425   -1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7777    0.0769   -1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9197    0.0270    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926   -0.8605    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   -0.8654    2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311   -0.0175    2.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567    0.8732    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8004    0.8942    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    1.1372   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778    1.8979    0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    0.4863   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657   -0.3551   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473    0.5010   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312    0.5829   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2174   -0.2004    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281    1.4535   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0529    1.5251   -0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    2.1820   -2.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -1.7228    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -0.5346    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -1.9626    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    0.1093   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -1.9536    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -2.2456   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -0.1826    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380    1.3275    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -2.1353   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562   -1.2489   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.2270   -2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751    2.0672   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234    1.0257   -2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937   -0.9468   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7556    0.3836   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -1.5629    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -1.5492    2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3556   -0.0304    3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6571    1.5690    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3933    1.6137    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.2031    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    1.0088   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   -1.1116   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -0.8732    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563    1.0794   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -1.2926    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510    0.0271    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840    0.1152    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2584    2.2655   -3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 32  1  0
 30 31  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 23  1  0
 23 24  2  0
 23 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 14 13  1  0
 13 10  1  0
 10 11  2  0
 11 12  1  0
 11  5  1  0
 10  9  1  0
 22 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 32 61  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  7 39  1  0
  8 40  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 13 42  1  0
 13 43  1  0
 12 41  1  0
M  END


  Mrv1652309062214292D          

 32 34  0  0  0  0            999 V2000
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 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  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC\C=C(/C)C(O)=O)=C/CC1=C(O)C=C2C(=O)N(CCC3=CC=CC=C3)CC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO5/c1-17(7-6-8-18(2)26(31)32)11-12-20-23(28)15-21-22(24(20)29)16-27(25(21)30)14-13-19-9-4-3-5-10-19/h3-5,8-11,15,28-29H,6-7,12-14,16H2,1-2H3,(H,31,32)/b17-11+,18-8+

> <INCHI_KEY>
RCSZDHOTYXTJOY-HVIJAGLHSA-N

> <FORMULA>
C26H29NO5

> <MOLECULAR_WEIGHT>
435.52

> <EXACT_MASS>
435.204573038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.61903127359336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid

> <JCHEM_LOGP>
5.008443095333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.174606284602373

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.432825856025056

> <JCHEM_PKA_STRONGEST_BASIC>
-1.617011243658856

> <JCHEM_POLAR_SURFACE_AREA>
98.07000000000001

> <JCHEM_REFRACTIVITY>
126.57639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.591   1.303   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.400   0.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.940   0.175   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.710   1.509   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.940   2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.926  10.543   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.592  12.853   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.926  13.623   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.259  13.623   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   14    9   24                                                  
CONECT   24   23                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₉NO₅

Average Mass

435.5200 Da

Monoisotopic Mass

435.20457 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)C(O)=O)=C/CC1=C(O)C=C2C(=O)N(CCC3=CC=CC=C3)CC2=C1O

InChI Identifier

InChI=1S/C26H29NO5/c1-17(7-6-8-18(2)26(31)32)11-12-20-23(28)15-21-22(24(20)29)16-27(25(21)30)14-13-19-9-4-3-5-10-19/h3-5,8-11,15,28-29H,6-7,12-14,16H2,1-2H3,(H,31,32)/b17-11+,18-8+

InChI Key

RCSZDHOTYXTJOY-HVIJAGLHSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Monoterpenoid
Isoindolone
Bicyclic monoterpenoid
Aromatic monoterpenoid
Isoindole
Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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

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

78435092

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132599515

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid (NP0231564)

MOL for NP0231564 ((2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid)

3D MOL for NP0231564 ((2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid)

3D SDF for NP0231564 ((2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid)

3D-SDF for NP0231564 ((2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid)

PDB for NP0231564 ((2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid)

3D PDB for NP0231564 ((2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid)

SMILES for NP0231564 ((2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid)

INCHI for NP0231564 ((2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid)

Structure for NP0231564 ((2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid)

3D Structure for NP0231564 ((2e,6e)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3h-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid)