NP-MRD: Showing NP-Card for 4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid (NP0162820)

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Record Information

Version

1.0

Created at

2022-09-02 21:17:56 UTC

Updated at

2022-09-02 21:17:56 UTC

NP-MRD ID

NP0162820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid

Description

4-[5-Methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]butanoic acid belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. 4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid is found in Hericium erinaceus. It was first documented in 2022 (PMID: 36055769). Based on a literature review a significant number of articles have been published on 4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]butanoic acid (PMID: 36055768) (PMID: 36055767) (PMID: 36055766) (PMID: 36055765).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022223172D          

 30 32  0  0  0  0            999 V2000
   -3.8051   -6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -6.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176   -4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804   -3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -2.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -3.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -3.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -4.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -4.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -5.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  2  0  0  0  0
  3  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 20  1  0  0  0  0
  6 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
    0.0610   -5.1445    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -3.9446    1.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -2.8125    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -2.7983    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -1.6485    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.5170    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -0.4963    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -1.6670    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -1.6433    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   -0.3396    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    0.8567    0.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4963    1.8353    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    1.5990   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    2.0326    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    2.9113    1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488    1.6465    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154    0.8148   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4381    0.6702   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486   -0.0091   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    0.5896   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.6121   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.0594    0.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    0.6876   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593    0.5499   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080    1.2118   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019    2.6537   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279    3.2291   -1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    3.3863   -1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -1.2973    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -2.1259    0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -5.3414    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -4.9996    2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -5.9839    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -3.6791    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -2.4755    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -1.7347   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -0.3235    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191   -0.2667    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    2.8420    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    1.6451    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.6653    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    1.0514   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223    2.5233   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868    2.1522    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8241    0.0824   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8834    1.6713   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813    0.1776    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725    0.6242   -2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   -0.7000   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0252   -0.6564   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    0.9628   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    1.4534    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    0.2600    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.7370    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -0.5340   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652    0.9306   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289    0.7626   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5036    0.9889   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    4.2626   -0.5524 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 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 26 27  2  0
 22 29  1  0
 29 30  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 11 20  1  0
  8  3  1  0
 29  5  1  0
 20  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 28 59  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
M  END


  Mrv1652309022223172D          

 30 32  0  0  0  0            999 V2000
   -3.8051   -6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -6.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176   -4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804   -3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -2.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -3.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -3.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -4.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -4.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -5.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  2  0  0  0  0
  3  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 20  1  0  0  0  0
  6 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0162820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(CN(CCCC(O)=O)C2=O)C2=C1CCC(C)(CC(=O)C=C(C)C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO6/c1-14(2)10-15(25)12-23(3)8-7-16-19(29-4)11-17-18(21(16)30-23)13-24(22(17)28)9-5-6-20(26)27/h10-11H,5-9,12-13H2,1-4H3,(H,26,27)

> <INCHI_KEY>
YOMOXEBEPMMFDU-UHFFFAOYSA-N

> <FORMULA>
C23H29NO6

> <MOLECULAR_WEIGHT>
415.486

> <EXACT_MASS>
415.199487658

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.546096756545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]butanoic acid

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.9664920116666664

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.220655993110721

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4005341914091174

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4002818759051667

> <JCHEM_POLAR_SURFACE_AREA>
93.14000000000001

> <JCHEM_REFRACTIVITY>
113.10709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3H,4H,9H-pyrano[2,3-e]isoindol-8-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

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HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.103 -11.934   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.563 -11.934   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.793 -10.600   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.253 -10.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.483  -9.266   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.253  -7.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.793  -7.933   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.563  -9.266   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.103  -9.266   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.873  -7.933   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.103  -6.599   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.550  -6.072   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.836  -5.082   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.388  -4.556   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.209  -5.546   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.121  -3.039   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.674  -2.512   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.406  -0.996   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.494  -3.502   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.563  -6.599   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.222  -6.788   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.816  -7.415   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.518  -6.645   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.852  -7.415   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.185  -6.645   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.519  -7.415   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.853  -6.645   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.519  -8.955   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.977  -8.946   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.168  -9.977   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   20                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   11    7                                                       
CONECT   21    6   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   22    5   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
4-[5-Methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]butanoate	Generator

Chemical Formula

C₂₃H₂₉NO₆

Average Mass

415.4860 Da

Monoisotopic Mass

415.19949 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(CN(CCCC(O)=O)C2=O)C2=C1CCC(C)(CC(=O)C=C(C)C)O2

InChI Identifier

InChI=1S/C23H29NO6/c1-14(2)10-15(25)12-23(3)8-7-16-19(29-4)11-17-18(21(16)30-23)13-24(22(17)28)9-5-6-20(26)27/h10-11H,5-9,12-13H2,1-4H3,(H,26,27)

InChI Key

YOMOXEBEPMMFDU-UHFFFAOYSA-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

1-benzopyran
Isoindolone
Benzopyran
Chromane
Isoindole
Anisole
Alkyl aryl ether
Benzenoid
Alpha,beta-unsaturated ketone
Tertiary carboxylic acid amide
Enone
Acryloyl-group
Lactam
Ketone
Carboxamide group
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Ether
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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682503

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pays E, Radwanska M, Magez S: The Pathogenesis of African Trypanosomiasis. Annu Rev Pathol. 2022 Sep 2. doi: 10.1146/annurev-pathmechdis-031621-025153. [PubMed:36055769 ]
Khan K, Van Aken O: The colonisation of land was a likely driving force for the evolution of mitochondrial retrograde signalling in plants. J Exp Bot. 2022 Sep 3. pii: 6687801. doi: 10.1093/jxb/erac351. [PubMed:36055768 ]
Authors unspecified: Erratum. Br J Dermatol. 2022 Sep;187(3):451. doi: 10.1111/bjd.21748. [PubMed:36055767 ]
Authors unspecified: BAD and BPG guidelines for narrowband ultraviolet B phototherapy 2022. Br J Dermatol. 2022 Sep;187(3):vi. doi: 10.1111/bjd.21734. [PubMed:36055766 ]
Sprecher E: What do rare and common have in common? Br J Dermatol. 2022 Sep;187(3):279-280. doi: 10.1111/bjd.21632. [PubMed:36055765 ]
LOTUS database [Link]

Showing NP-Card for 4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid (NP0162820)

MOL for NP0162820 (4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid)

3D MOL for NP0162820 (4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid)

3D SDF for NP0162820 (4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid)

3D-SDF for NP0162820 (4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid)

PDB for NP0162820 (4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid)

3D PDB for NP0162820 (4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid)

SMILES for NP0162820 (4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid)

INCHI for NP0162820 (4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid)

Structure for NP0162820 (4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid)

3D Structure for NP0162820 (4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-7-oxo-3h,4h,9h-pyrano[2,3-e]isoindol-8-yl]butanoic acid)