NP-MRD: Showing NP-Card for Zinnimide (NP0008659)

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Record Information

Version

2.0

Created at

2020-12-09 06:11:58 UTC

Updated at

2021-07-15 17:01:03 UTC

NP-MRD ID

NP0008659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Zinnimide

Provided By

NPAtlas

Description

Zinnimide belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. Zinnimide is found in Alternaria porri. Zinnimide was first documented in 2009 (PMID: 19662571). Based on a literature review very few articles have been published on Zinnimide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106113D          

 37 38  0  0  0  0            999 V2000
   -4.4158   -1.2891   -1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -0.8273   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.3344   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -1.1701    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966   -2.6234    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -0.7080    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.5799    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -1.5235    1.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9155   -0.9829   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    0.0671    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    0.7872    1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.5987   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.6458    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    1.4991   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    1.0157   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.1494   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840    2.0694   -0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    3.3417   -0.6226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    2.9479   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    3.7525   -0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -0.7282   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907   -2.3566   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -1.2648   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.9179    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -3.2043   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -2.9398    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -2.5449    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -0.9174    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -1.4867   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    0.2081    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    1.7649    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.0029    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.6791   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    0.3946   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    0.0784   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.0746    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    4.3218   -0.8345 H   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15  3  1  0  0  0  0
 19 14  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.4158   -1.2891   -1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -0.8273   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.3344   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -1.1701    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966   -2.6234    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -0.7080    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.5799    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -1.5235    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -0.9829   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    0.0671    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    0.7872    1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.5987   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.6458    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    1.4991   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    1.0157   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.1494   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840    2.0694   -0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    3.3417   -0.6226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    2.9479   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    3.7525   -0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -0.7282   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907   -2.3566   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -1.2648   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.9179    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -3.2043   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -2.9398    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -2.5449    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -0.9174    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -1.4867   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    0.2081    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    1.7649    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.0029    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.6791   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    0.3946   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    0.0784   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.0746    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    4.3218   -0.8345 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 15  3  1  0
 19 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 18 37  1  0
M  END


  Mrv1652306242106113D          

 37 38  0  0  0  0            999 V2000
   -4.4158   -1.2891   -1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -0.8273   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.3344   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -1.1701    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966   -2.6234    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -0.7080    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.5799    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -1.5235    1.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9155   -0.9829   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    0.0671    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    0.7872    1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.5987   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.6458    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    1.4991   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    1.0157   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.1494   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840    2.0694   -0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    3.3417   -0.6226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    2.9479   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    3.7525   -0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -0.7282   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907   -2.3566   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -1.2648   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.9179    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -3.2043   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -2.9398    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -2.5449    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -0.9174    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -1.4867   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    0.2081    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    1.7649    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.0029    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.6791   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    0.3946   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    0.0784   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.0746    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    4.3218   -0.8345 H   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15  3  1  0  0  0  0
 19 14  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C2=C(C1=O)C(OC([H])([H])[H])=C(C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C2[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO4/c1-8(2)5-6-20-11-7-10-12(13(19-4)9(11)3)15(18)16-14(10)17/h5,7H,6H2,1-4H3,(H,16,17,18)

> <INCHI_KEY>
ZSSDQYBHZQJKGP-UHFFFAOYSA-N

> <FORMULA>
C15H17NO4

> <MOLECULAR_WEIGHT>
275.304

> <EXACT_MASS>
275.115758031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.072150740559948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.252747986

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.00235464384472

> <JCHEM_PKA_STRONGEST_BASIC>
-4.590608612452856

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
76.40059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-2H-isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.4158   -1.2891   -1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -0.8273   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.3344   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -1.1701    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966   -2.6234    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -0.7080    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.5799    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -1.5235    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -0.9829   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    0.0671    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    0.7872    1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.5987   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.6458    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    1.4991   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    1.0157   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.1494   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840    2.0694   -0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    3.3417   -0.6226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    2.9479   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    3.7525   -0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -0.7282   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907   -2.3566   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -1.2648   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.9179    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -3.2043   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -2.9398    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -2.5449    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -0.9174    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -1.4867   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    0.2081    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    1.7649    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.0029    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.6791   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    0.3946   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    0.0784   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.0746    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    4.3218   -0.8345 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 15  3  1  0
 19 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 18 37  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      -4.416  -1.289  -1.437  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.893  -0.827  -0.224  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.610  -0.334  -0.056  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.577  -1.170   0.276  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.797  -2.623   0.466  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.259  -0.708   0.456  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.707  -1.580   0.780  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.046  -1.524   1.036  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.916  -0.983  -0.028  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.683   0.067   0.128  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.728   0.787   1.410  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.557   0.599  -0.975  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.091   0.646   0.271  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.142   1.499  -0.067  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.415   1.016  -0.235  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.260   2.149  -0.578  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.484   2.069  -0.801  0.00  0.00           O+0
HETATM   18  N   UNK     0      -2.499   3.342  -0.623  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.157   2.948  -0.302  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.197   3.753  -0.246  0.00  0.00           O+0
HETATM   21  H   UNK     0      -5.282  -0.728  -1.798  0.00  0.00           H+0
HETATM   22  H   UNK     0      -4.691  -2.357  -1.297  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.627  -1.265  -2.244  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.798  -2.918   0.091  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.069  -3.204  -0.171  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.661  -2.940   1.526  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.423  -2.545   1.377  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.174  -0.917   1.988  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.914  -1.487  -0.988  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.305   0.208   2.173  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.253   1.765   1.341  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.721   1.003   1.780  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.758   1.679  -0.823  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.105   0.395  -1.969  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.540   0.078  -0.856  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.881   1.075   0.382  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.786   4.322  -0.835  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   24   25   26                                             
CONECT    6    4    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   27   28                                             
CONECT    9    8   10   29                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   30   31   32                                             
CONECT   12   10   33   34   35                                             
CONECT   13    6   14   36                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16    3                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   37                                                  
CONECT   19   18   20   14                                                  
CONECT   20   19                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    5                                                            
CONECT   25    5                                                            
CONECT   26    5                                                            
CONECT   27    8                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   11                                                            
CONECT   31   11                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   18                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

RDKit          3D

37 38  0  0  0  0  0  0  0  0999 V2000
   -4.4158   -1.2891   -1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -0.8273   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.3344   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -1.1701    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966   -2.6234    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -0.7080    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.5799    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -1.5235    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -0.9829   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    0.0671    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    0.7872    1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.5987   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.6458    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    1.4991   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    1.0157   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.1494   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840    2.0694   -0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    3.3417   -0.6226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    2.9479   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    3.7525   -0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -0.7282   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907   -2.3566   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -1.2648   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.9179    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -3.2043   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -2.9398    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -2.5449    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -0.9174    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -1.4867   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    0.2081    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    1.7649    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.0029    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.6791   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    0.3946   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    0.0784   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.0746    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    4.3218   -0.8345 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 15  3  1  0
 19 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 18 37  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₅H₁₇NO₄

Average Mass

275.3040 Da

Monoisotopic Mass

275.11576 Da

IUPAC Name

4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1H-isoindole-1,3-dione

Traditional Name

4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-2H-isoindole-1,3-dione

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)NC(=O)C2=CC(OCC=C(C)C)=C1C

InChI Identifier

InChI=1S/C15H17NO4/c1-8(2)5-6-20-11-7-10-12(13(19-4)9(11)3)15(18)16-14(10)17/h5,7H,6H2,1-4H3,(H,16,17,18)

InChI Key

ZSSDQYBHZQJKGP-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, 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
Alternaria porri	NPAtlas	19662571

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Phthalimides

Alternative Parents

Substituents

Phthalimide
Isoindole
Anisole
Phenol ether
Alkyl aryl ether
Benzenoid
Carboxylic acid imide
Carboxylic acid imide, n-unsubstituted
Carboxylic acid derivative
Azacycle
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	1.89	ALOGPS
logP	2.25	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.4 m³·mol⁻¹	ChemAxon
Polarizability	29.07 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

NPA015208

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

67892110

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100641860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Phuwapraisirisan P, Rangsan J, Siripong P, Tip-Pyang S: New antitumour fungal metabolites from Alternaria porri. Nat Prod Res. 2009;23(12):1063-71. doi: 10.1080/14786410802265415. [PubMed:19662571 ]

Showing NP-Card for Zinnimide (NP0008659)

MOL for NP0008659 (Zinnimide)

3D MOL for NP0008659 (Zinnimide)

3D SDF for NP0008659 (Zinnimide)

3D-SDF for NP0008659 (Zinnimide)

PDB for NP0008659 (Zinnimide)

3D PDB for NP0008659 (Zinnimide)

SMILES for NP0008659 (Zinnimide)

INCHI for NP0008659 (Zinnimide)

Structure for NP0008659 (Zinnimide)

3D Structure for NP0008659 (Zinnimide)