NP-MRD: Showing NP-Card for Isochromophilone VII (NP0023098)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 08:13:16 UTC

Updated at

2021-07-15 17:40:49 UTC

NP-MRD ID

NP0023098

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isochromophilone VII

Provided By

NPAtlas

Description

Isochromophilone VII is found in Arcopilus aureus and Penicillium. Isochromophilone VII was first documented in 1996 (PMID: 8626234). Based on a literature review very few articles have been published on 5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8a-hydroxy-7-methyl-6,8-dioxo-6,7,8,8a-tetrahydro-1H-isochromen-7-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105393D          

 53 54  0  0  0  0            999 V2000
   -6.6410   -0.4689   -1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8055    0.9071   -0.9949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9374    1.1813    0.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2509    2.6295    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    1.1301   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    0.3199    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.5019    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.2875    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -0.4744    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -0.4532    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -1.2123    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -1.1670    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -2.1315    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -3.5382    1.8676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -2.1412    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647   -3.1378    0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378   -0.7993    0.2693 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5491   -0.1594    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -0.9976   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995   -0.0099   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140   -0.2614   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.1834   -0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.0079   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    0.6171   -1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.0725    0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4678    1.1309    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.2394   -1.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4029    0.3760   -0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6055   -0.7711   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -1.2361   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -0.4485   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737    1.6605   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8707    1.0156   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2269    0.5130    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452    2.9413    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2617    2.7024    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807    3.2150   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.7541   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -1.1681    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343   -1.1681    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    0.1267    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    0.9293   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -1.1310    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.8883    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    0.8680    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594   -0.7898    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.1868    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006   -0.0284   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3367    0.4595   -2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299   -1.2632   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.8427    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.7078   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    1.1305   -1.7089 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  1  0  0  0  0
  3  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 10  1  0  0  0  0
 25 12  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  1  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
 11 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -6.6410   -0.4689   -1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8055    0.9071   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374    1.1813    0.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2509    2.6295    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    1.1301   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    0.3199    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.5019    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.2875    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -0.4744    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -0.4532    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -1.2123    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -1.1670    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -2.1315    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -3.5382    1.8676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -2.1412    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647   -3.1378    0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378   -0.7993    0.2693 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5491   -0.1594    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -0.9976   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995   -0.0099   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140   -0.2614   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.1834   -0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.0079   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    0.6171   -1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.0725    0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4678    1.1309    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.2394   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    0.3760   -0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6055   -0.7711   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -1.2361   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -0.4485   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737    1.6605   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8707    1.0156   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2269    0.5130    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452    2.9413    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2617    2.7024    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807    3.2150   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.7541   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -1.1681    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343   -1.1681    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    0.1267    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    0.9293   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -1.1310    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.8883    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    0.8680    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594   -0.7898    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.1868    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006   -0.0284   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3367    0.4595   -2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299   -1.2632   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.8427    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.7078   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    1.1305   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  6
 19 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 10  1  0
 25 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  1
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
M  END


  Mrv1652306242105393D          

 53 54  0  0  0  0            999 V2000
   -6.6410   -0.4689   -1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8055    0.9071   -0.9949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9374    1.1813    0.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2509    2.6295    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    1.1301   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    0.3199    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.5019    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.2875    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -0.4744    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -0.4532    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -1.2123    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -1.1670    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -2.1315    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -3.5382    1.8676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -2.1412    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647   -3.1378    0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378   -0.7993    0.2693 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5491   -0.1594    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -0.9976   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995   -0.0099   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140   -0.2614   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.1834   -0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.0079   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    0.6171   -1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.0725    0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4678    1.1309    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.2394   -1.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4029    0.3760   -0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6055   -0.7711   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -1.2361   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -0.4485   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737    1.6605   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8707    1.0156   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2269    0.5130    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452    2.9413    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2617    2.7024    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807    3.2150   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.7541   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -1.1681    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343   -1.1681    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    0.1267    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    0.9293   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -1.1310    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.8883    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    0.8680    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594   -0.7898    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.1868    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006   -0.0284   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3367    0.4595   -2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299   -1.2632   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.8427    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.7078   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    1.1305   -1.7089 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  1  0  0  0  0
  3  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 10  1  0  0  0  0
 25 12  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  1  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
 11 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C(=O)[C@](OC(=O)C([H])([H])[H])(C(=O)C(Cl)=C1C([H])=C(OC2([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO6/c1-6-12(2)9-13(3)7-8-15-10-16-17(22)18(24)20(5,28-14(4)23)19(25)21(16,26)11-27-15/h7-10,12,26H,6,11H2,1-5H3/b8-7+,13-9+/t12-,20+,21+/m0/s1

> <INCHI_KEY>
AJQIMDBOBJADCM-NJHPPEEMSA-N

> <FORMULA>
C21H25ClO6

> <MOLECULAR_WEIGHT>
408.88

> <EXACT_MASS>
408.1339662

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45402025999316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S,8aS)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-8a-hydroxy-7-methyl-6,8-dioxo-6,7,8,8a-tetrahydro-1H-isochromen-7-yl acetate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.242200552666666

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.463618583157436

> <JCHEM_PKA_STRONGEST_BASIC>
-4.345613231726937

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
109.27599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,8aS)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -6.6410   -0.4689   -1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8055    0.9071   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374    1.1813    0.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2509    2.6295    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    1.1301   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    0.3199    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.5019    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.2875    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -0.4744    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -0.4532    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -1.2123    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -1.1670    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -2.1315    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -3.5382    1.8676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -2.1412    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647   -3.1378    0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378   -0.7993    0.2693 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5491   -0.1594    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -0.9976   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995   -0.0099   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140   -0.2614   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.1834   -0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.0079   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    0.6171   -1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.0725    0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4678    1.1309    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.2394   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    0.3760   -0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6055   -0.7711   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -1.2361   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -0.4485   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737    1.6605   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8707    1.0156   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2269    0.5130    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452    2.9413    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2617    2.7024    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807    3.2150   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.7541   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -1.1681    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343   -1.1681    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    0.1267    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    0.9293   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -1.1310    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.8883    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    0.8680    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594   -0.7898    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.1868    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006   -0.0284   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3367    0.4595   -2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299   -1.2632   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.8427    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.7078   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    1.1305   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  6
 19 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 10  1  0
 25 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  1
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  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      -6.641  -0.469  -1.544  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.806   0.907  -0.995  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.937   1.181   0.216  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.251   2.630   0.622  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.511   1.130  -0.081  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.718   0.320   0.612  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.333  -0.502   1.667  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.300   0.288   0.296  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.426  -0.474   0.917  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.011  -0.453   0.543  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.878  -1.212   1.156  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.280  -1.167   0.759  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.120  -2.131   1.012  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       2.523  -3.538   1.868  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       4.535  -2.141   0.638  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.265  -3.138   0.600  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.138  -0.799   0.269  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.549  -0.159   1.577  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.291  -0.998  -0.504  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.099  -0.010  -0.985  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.314  -0.261  -1.810  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.832   1.183  -0.736  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.082   0.008  -0.434  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.411   0.617  -1.419  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.696   0.073   0.034  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.468   1.131   0.918  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.690   0.239  -1.094  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.403   0.376  -0.471  0.00  0.00           O+0
HETATM   29  H   UNK     0      -7.606  -0.771  -2.019  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.400  -1.236  -0.784  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.893  -0.449  -2.367  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.674   1.661  -1.779  0.00  0.00           H+0
HETATM   33  H   UNK     0      -7.871   1.016  -0.643  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.227   0.513   1.048  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.445   2.941   1.321  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.262   2.702   1.065  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.181   3.215  -0.336  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.112   1.754  -0.866  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.617  -1.168   2.176  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.134  -1.168   1.280  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.826   0.127   2.454  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.900   0.929  -0.508  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.717  -1.131   1.711  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.595  -1.888   1.969  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.938   0.868   1.411  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.359  -0.790   1.992  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.688  -0.187   2.252  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.201  -0.028  -1.198  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.337   0.460  -2.675  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.330  -1.263  -2.254  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.204   0.843   1.814  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.680  -0.708  -1.663  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.892   1.131  -1.709  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4    5   34                                             
CONECT    4    3   35   36   37                                             
CONECT    5    3    6   38                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   39   40   41                                             
CONECT    8    6    9   42                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   23                                             
CONECT   18   17   45   46   47                                             
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   48   49   50                                             
CONECT   22   20                                                            
CONECT   23   17   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   12                                             
CONECT   26   25   51                                                       
CONECT   27   25   28   52   53                                             
CONECT   28   27   10                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   11                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

RDKit          3D

53 54  0  0  0  0  0  0  0  0999 V2000
   -6.6410   -0.4689   -1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8055    0.9071   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374    1.1813    0.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2509    2.6295    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    1.1301   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    0.3199    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.5019    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.2875    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -0.4744    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -0.4532    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -1.2123    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -1.1670    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -2.1315    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -3.5382    1.8676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -2.1412    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647   -3.1378    0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378   -0.7993    0.2693 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5491   -0.1594    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -0.9976   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995   -0.0099   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140   -0.2614   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.1834   -0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.0079   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    0.6171   -1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.0725    0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4678    1.1309    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.2394   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    0.3760   -0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6055   -0.7711   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -1.2361   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -0.4485   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737    1.6605   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8707    1.0156   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2269    0.5130    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452    2.9413    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2617    2.7024    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807    3.2150   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.7541   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -1.1681    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343   -1.1681    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    0.1267    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    0.9293   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -1.1310    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.8883    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    0.8680    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594   -0.7898    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.1868    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006   -0.0284   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3367    0.4595   -2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299   -1.2632   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.8427    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.7078   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    1.1305   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  6
 19 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 10  1  0
 25 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  1
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-Chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8a-hydroxy-7-methyl-6,8-dioxo-6,7,8,8a-tetrahydro-1H-isochromen-7-yl acetic acid	Generator
5-Chloro-3-(3',5'-dimethyl-1',3'-heptadienyl)-1,7,8a-trihydro-7,8a-dihydroxy-7-methyl-6H-2-benzopyran-6,8(7H)-dione 7-acetate	MeSH

Chemical Formula

C₂₁H₂₅ClO₆

Average Mass

408.8800 Da

Monoisotopic Mass

408.13397 Da

IUPAC Name

(7S,8aS)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-8a-hydroxy-7-methyl-6,8-dioxo-6,7,8,8a-tetrahydro-1H-isochromen-7-yl acetate

Traditional Name

(7S,8aS)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-7-yl acetate

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C(/C)\C=C\C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)CO1

InChI Identifier

InChI=1S/C21H25ClO6/c1-6-12(2)9-13(3)7-8-15-10-16-17(22)18(24)20(5,28-14(4)23)19(25)21(16,26)11-27-15/h7-10,12,26H,6,11H2,1-5H3/b8-7+,13-9+

InChI Key

AJQIMDBOBJADCM-NJHPPEEMSA-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
Arcopilus aureus	LOTUS Database	35616633
Penicillium	NPAtlas	8626234

Species Where Detected

Species Name	Source	Reference
Penicillium sp. FO-4164	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.29	ALOGPS
logP	3.24	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.46	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.28 m³·mol⁻¹	ChemAxon
Polarizability	43.45 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

NPA018452

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4947550

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443571

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang DJ, Tomoda H, Tabata N, Masuma R, Omura S: New isochromophilones VII and VIII produced by Penicillium sp. FO-4164. J Antibiot (Tokyo). 1996 Mar;49(3):223-9. doi: 10.7164/antibiotics.49.223. [PubMed:8626234 ]

Showing NP-Card for Isochromophilone VII (NP0023098)

MOL for NP0023098 (Isochromophilone VII)

3D MOL for NP0023098 (Isochromophilone VII)

3D SDF for NP0023098 (Isochromophilone VII)

3D-SDF for NP0023098 (Isochromophilone VII)

PDB for NP0023098 (Isochromophilone VII)

3D PDB for NP0023098 (Isochromophilone VII)

SMILES for NP0023098 (Isochromophilone VII)

INCHI for NP0023098 (Isochromophilone VII)

Structure for NP0023098 (Isochromophilone VII)

3D Structure for NP0023098 (Isochromophilone VII)