NP-MRD: Showing NP-Card for biflorin (NP0030305)

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Record Information

Version

2.0

Created at

2021-06-19 21:41:53 UTC

Updated at

2021-06-29 23:58:11 UTC

NP-MRD ID

NP0030305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

biflorin

Provided By

JEOL Database JEOL Logo

Description

8,12-Dimethyl-4-(4-methylpent-3-en-1-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]Trideca-1(12),3,5(13),6,8-pentaene-10,11-dione belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). biflorin is found in Baeckea frutescens, Capraria biflora, Dryopteris crassirhizoma, Eremophila neglecta, Kunzea ambigua and Pancratium biflorum. biflorin was first documented in 2003 (Fonseca, A. M., et al.). Based on a literature review very few articles have been published on 8,12-dimethyl-4-(4-methylpent-3-en-1-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]Trideca-1(12),3,5(13),6,8-pentaene-10,11-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123413D          

 43 45  0  0  0  0            999 V2000
   -1.0401    2.1947   -3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    2.6415   -3.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    2.1714   -4.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    3.3815   -2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    3.9447   -1.4937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0557    3.2040   -0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5331    1.7914   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    0.7455   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582   -0.5721   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -0.9269   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -2.2113   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -3.3281   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -2.5894    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -3.6835   -0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -1.5771    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -1.9689    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -0.1485    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.8801    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.6251    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    2.2032    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    2.5035    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    1.4922    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    0.1489    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    1.1018   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    2.6047   -4.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    2.5021   -2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    1.0773   -4.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.5105   -4.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    2.5526   -5.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622    3.6272   -2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    3.9867   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    4.9906   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    3.7804    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    3.1935   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    0.8329   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -3.0015   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -4.1151    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -3.7643   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.1274    2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    0.0222    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    1.5610    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    3.0201    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    3.5496    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0  0  0  0
 23 22  2  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7 22  1  0  0  0  0
 21 20  2  0  0  0  0
 13 14  2  0  0  0  0
 11 10  2  0  0  0  0
 15 16  2  0  0  0  0
 20 18  1  0  0  0  0
  7  6  1  0  0  0  0
 18 17  2  0  0  0  0
  6  5  1  0  0  0  0
 23 10  1  0  0  0  0
  5  4  1  0  0  0  0
 17 15  1  0  0  0  0
  4  2  2  3  0  0  0
 13 11  1  0  0  0  0
  2  1  1  0  0  0  0
 17 23  1  0  0  0  0
  2  3  1  0  0  0  0
 18 19  1  0  0  0  0
 22 21  1  0  0  0  0
 11 12  1  0  0  0  0
 21 43  1  0  0  0  0
 20 42  1  0  0  0  0
  8 35  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  4 30  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.0401    2.1947   -3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    2.6415   -3.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    2.1714   -4.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    3.3815   -2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    3.9447   -1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    3.2040   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    1.7914   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    0.7455   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582   -0.5721   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -0.9269   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -2.2113   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -3.3281   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -2.5894    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -3.6835   -0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -1.5771    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -1.9689    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -0.1485    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.8801    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.6251    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    2.2032    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    2.5035    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    1.4922    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    0.1489    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    1.1018   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    2.6047   -4.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    2.5021   -2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    1.0773   -4.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.5105   -4.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    2.5526   -5.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622    3.6272   -2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    3.9867   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    4.9906   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    3.7804    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    3.1935   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    0.8329   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -3.0015   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -4.1151    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -3.7643   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.1274    2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    0.0222    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    1.5610    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    3.0201    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    3.5496    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0
 23 22  2  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7 22  1  0
 21 20  2  0
 13 14  2  0
 11 10  2  0
 15 16  2  0
 20 18  1  0
  7  6  1  0
 18 17  2  0
  6  5  1  0
 23 10  1  0
  5  4  1  0
 17 15  1  0
  4  2  2  3
 13 11  1  0
  2  1  1  0
 17 23  1  0
  2  3  1  0
 18 19  1  0
 22 21  1  0
 11 12  1  0
 21 43  1  0
 20 42  1  0
  8 35  1  0
  6 33  1  0
  6 34  1  0
  5 31  1  0
  5 32  1  0
  4 30  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
M  END


  Mrv1652306192123413D          

 43 45  0  0  0  0            999 V2000
   -1.0401    2.1947   -3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    2.6415   -3.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    2.1714   -4.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    3.3815   -2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    3.9447   -1.4937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0557    3.2040   -0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5331    1.7914   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    0.7455   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582   -0.5721   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -0.9269   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -2.2113   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -3.3281   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -2.5894    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -3.6835   -0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -1.5771    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -1.9689    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -0.1485    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.8801    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.6251    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    2.2032    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    2.5035    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    1.4922    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    0.1489    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    1.1018   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    2.6047   -4.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    2.5021   -2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    1.0773   -4.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.5105   -4.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    2.5526   -5.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622    3.6272   -2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    3.9867   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    4.9906   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    3.7804    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    3.1935   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    0.8329   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -3.0015   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -4.1151    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -3.7643   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.1274    2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    0.0222    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    1.5610    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    3.0201    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    3.5496    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0  0  0  0
 23 22  2  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7 22  1  0  0  0  0
 21 20  2  0  0  0  0
 13 14  2  0  0  0  0
 11 10  2  0  0  0  0
 15 16  2  0  0  0  0
 20 18  1  0  0  0  0
  7  6  1  0  0  0  0
 18 17  2  0  0  0  0
  6  5  1  0  0  0  0
 23 10  1  0  0  0  0
  5  4  1  0  0  0  0
 17 15  1  0  0  0  0
  4  2  2  3  0  0  0
 13 11  1  0  0  0  0
  2  1  1  0  0  0  0
 17 23  1  0  0  0  0
  2  3  1  0  0  0  0
 18 19  1  0  0  0  0
 22 21  1  0  0  0  0
 11 12  1  0  0  0  0
 21 43  1  0  0  0  0
 20 42  1  0  0  0  0
  8 35  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  4 30  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])OC2=C(C(=O)C(=O)C3=C(C([H])=C([H])C1=C23)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O3/c1-11(2)6-5-7-14-10-23-20-13(4)18(21)19(22)16-12(3)8-9-15(14)17(16)20/h6,8-10H,5,7H2,1-4H3

> <INCHI_KEY>
DSVUOBIQVPVZST-UHFFFAOYSA-N

> <FORMULA>
C20H20O3

> <MOLECULAR_WEIGHT>
308.377

> <EXACT_MASS>
308.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97326352095094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,12-dimethyl-4-(4-methylpent-3-en-1-yl)-2-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.568227961

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.270702813918268

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
93.69409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,12-dimethyl-4-(4-methylpent-3-en-1-yl)-2-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.0401    2.1947   -3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    2.6415   -3.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    2.1714   -4.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    3.3815   -2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    3.9447   -1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    3.2040   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    1.7914   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    0.7455   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582   -0.5721   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -0.9269   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -2.2113   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -3.3281   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -2.5894    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -3.6835   -0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -1.5771    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -1.9689    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -0.1485    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.8801    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.6251    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    2.2032    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    2.5035    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    1.4922    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    0.1489    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    1.1018   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    2.6047   -4.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    2.5021   -2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    1.0773   -4.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.5105   -4.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    2.5526   -5.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622    3.6272   -2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    3.9867   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    4.9906   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    3.7804    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    3.1935   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    0.8329   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -3.0015   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -4.1151    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -3.7643   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.1274    2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    0.0222    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    1.5610    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    3.0201    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    3.5496    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0
 23 22  2  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7 22  1  0
 21 20  2  0
 13 14  2  0
 11 10  2  0
 15 16  2  0
 20 18  1  0
  7  6  1  0
 18 17  2  0
  6  5  1  0
 23 10  1  0
  5  4  1  0
 17 15  1  0
  4  2  2  3
 13 11  1  0
  2  1  1  0
 17 23  1  0
  2  3  1  0
 18 19  1  0
 22 21  1  0
 11 12  1  0
 21 43  1  0
 20 42  1  0
  8 35  1  0
  6 33  1  0
  6 34  1  0
  5 31  1  0
  5 32  1  0
  4 30  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.040   2.195  -3.619  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.474   2.642  -3.700  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.195   2.171  -4.937  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.114   3.381  -2.774  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.554   3.945  -1.494  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.056   3.204  -0.244  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.533   1.791  -0.114  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.321   0.746  -0.401  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.958  -0.572  -0.340  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.653  -0.927  -0.021  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.281  -2.211  -0.133  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.168  -3.328  -0.593  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.113  -2.589   0.189  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.571  -3.684  -0.112  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.967  -1.577   0.925  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.930  -1.969   1.569  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.576  -0.149   0.851  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.460   0.880   1.242  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.864   0.625   1.722  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.009   2.203   1.193  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.282   2.503   0.757  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.162   1.492   0.352  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.726   0.149   0.396  0.00  0.00           C+0
HETATM   24  H   UNK     0      -0.985   1.102  -3.666  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.471   2.605  -4.460  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.537   2.502  -2.700  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.201   1.077  -4.980  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.236   2.510  -4.966  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.697   2.553  -5.834  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.162   3.627  -2.943  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.461   3.987  -1.511  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.881   4.991  -1.428  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.799   3.780   0.654  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.155   3.193  -0.260  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.346   0.833  -0.739  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.194  -3.002  -0.786  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.214  -4.115   0.167  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.783  -3.764  -1.521  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.851   0.127   2.696  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.417   0.022   0.994  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.422   1.561   1.841  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.662   3.020   1.497  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.575   3.550   0.746  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   27   28   29                                             
CONECT    4    5    2   30                                                  
CONECT    5    6    4   31   32                                             
CONECT    6    7    5   33   34                                             
CONECT    7    8   22    6                                                  
CONECT    8    9    7   35                                                  
CONECT    9   10    8                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   36   37   38                                             
CONECT   13   15   14   11                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   18   15   23                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18   39   40   41                                             
CONECT   20   21   18   42                                                  
CONECT   21   20   22   43                                                  
CONECT   22   23    7   21                                                  
CONECT   23   22   10   17                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    8                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

RDKit          3D

43 45  0  0  0  0  0  0  0  0999 V2000
   -1.0401    2.1947   -3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    2.6415   -3.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    2.1714   -4.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    3.3815   -2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    3.9447   -1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    3.2040   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    1.7914   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    0.7455   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582   -0.5721   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -0.9269   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -2.2113   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -3.3281   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -2.5894    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -3.6835   -0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -1.5771    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -1.9689    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -0.1485    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.8801    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.6251    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    2.2032    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    2.5035    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    1.4922    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    0.1489    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    1.1018   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    2.6047   -4.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    2.5021   -2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    1.0773   -4.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.5105   -4.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    2.5526   -5.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622    3.6272   -2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    3.9867   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    4.9906   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    3.7804    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    3.1935   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    0.8329   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -3.0015   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -4.1151    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -3.7643   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.1274    2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    0.0222    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    1.5610    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    3.0201    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    3.5496    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0
 23 22  2  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7 22  1  0
 21 20  2  0
 13 14  2  0
 11 10  2  0
 15 16  2  0
 20 18  1  0
  7  6  1  0
 18 17  2  0
  6  5  1  0
 23 10  1  0
  5  4  1  0
 17 15  1  0
  4  2  2  3
 13 11  1  0
  2  1  1  0
 17 23  1  0
  2  3  1  0
 18 19  1  0
 22 21  1  0
 11 12  1  0
 21 43  1  0
 20 42  1  0
  8 35  1  0
  6 33  1  0
  6 34  1  0
  5 31  1  0
  5 32  1  0
  4 30  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₃

Average Mass

308.3770 Da

Monoisotopic Mass

308.14124 Da

IUPAC Name

8,12-dimethyl-4-(4-methylpent-3-en-1-yl)-2-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione

Traditional Name

8,12-dimethyl-4-(4-methylpent-3-en-1-yl)-2-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])OC2=C(C(=O)C(=O)C3=C(C([H])=C([H])C1=C23)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H20O3/c1-11(2)6-5-7-14-10-23-20-13(4)18(21)19(22)16-12(3)8-9-15(14)17(16)20/h6,8-10H,5,7H2,1-4H3

InChI Key

DSVUOBIQVPVZST-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Baeckea frutescens	LOTUS Database	35616633
Capraria biflora	JEOL database	Fonseca, A. M., et al, Magn. Reson. Chem. 41, 1038 (2003)
Dryopteris crassirhizoma	Plant	KNApSAcK
Eremophila neglecta	Plant	KNApSAcK
Kunzea ambigua	LOTUS Database	35616633
Pancratium biflorum	Plant	KNApSAcK
Syzygium aromaticum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Isochromene
Benzopyran
2-benzopyran
Quinone
Aryl ketone
Vinylogous ester
Ketone
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	3.82	ALOGPS
logP	4.57	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.69 m³·mol⁻¹	ChemAxon
Polarizability	33.97 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

51856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fonseca, A. M., et al. (2003). Fonseca, A. M., et al, Magn. Reson. Chem. 41, 1038 (2003). Mag. Reson. Chem..

Showing NP-Card for biflorin (NP0030305)

MOL for NP0030305 (biflorin)

3D MOL for NP0030305 (biflorin)

3D SDF for NP0030305 (biflorin)

3D-SDF for NP0030305 (biflorin)

PDB for NP0030305 (biflorin)

3D PDB for NP0030305 (biflorin)

SMILES for NP0030305 (biflorin)

INCHI for NP0030305 (biflorin)

Structure for NP0030305 (biflorin)

3D Structure for NP0030305 (biflorin)