NP-MRD: Showing NP-Card for Herqueidiketal (NP0011530)

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Record Information

Version

2.0

Created at

2021-01-05 21:11:19 UTC

Updated at

2021-07-15 17:09:12 UTC

NP-MRD ID

NP0011530

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Herqueidiketal

Provided By

NPAtlas

Description

(12R,14R,16R)-8,12,16-trihydroxy-9-methoxy-4,13,13,14-tetramethyl-11,15-dioxatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]Hexadeca-1(10),2(7),4,8-tetraene-3,6-dione belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Herqueidiketal is found in Penicillium sp. Herqueidiketal was first documented in 2013 (PMID: 23431962). Based on a literature review very few articles have been published on (12R,14R,16R)-8,12,16-trihydroxy-9-methoxy-4,13,13,14-tetramethyl-11,15-dioxatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]Hexadeca-1(10),2(7),4,8-tetraene-3,6-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116563D          

 47 50  0  0  0  0            999 V2000
    0.9954    4.5533   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    3.5572    0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    2.2482    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.7521    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    2.5683    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    0.4512    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -0.3452   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.1651   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    1.4523   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    1.7502   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    0.5906   -0.8383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7399    0.7335   -1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    0.0216    0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0998   -0.3212   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    1.0822    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -1.1689    0.7160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7632   -2.3299    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -1.5513   -0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.4150   -1.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6529   -0.5989   -2.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.7183   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -2.4433   -1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -2.2560   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -3.6653   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916   -1.5467    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -0.1490    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    0.4832    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659    4.2292   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    4.5497   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    5.5282    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    2.4779    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.0494   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -0.9162    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -0.9074   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    0.6276   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.0357    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    1.1689    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.8447    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -0.9161    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -2.6128    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -3.1979    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -2.1184    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    0.2698   -2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -4.3790    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -3.8099   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -3.8510   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.9723    0.7542 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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  9  3  1  0  0  0  0
 19 11  1  0  0  0  0
 26  6  1  0  0  0  0
 19  8  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  5 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 20 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.9954    4.5533   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    3.5572    0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    2.2482    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.7521    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    2.5683    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    0.4512    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -0.3452   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.1651   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    1.4523   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    1.7502   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    0.5906   -0.8383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7399    0.7335   -1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    0.0216    0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0998   -0.3212   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    1.0822    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -1.1689    0.7160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7632   -2.3299    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -1.5513   -0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.4150   -1.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6529   -0.5989   -2.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.7183   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -2.4433   -1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -2.2560   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -3.6653   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916   -1.5467    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -0.1490    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    0.4832    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659    4.2292   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    4.5497   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    5.5282    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    2.4779    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.0494   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -0.9162    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -0.9074   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    0.6276   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.0357    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    1.1689    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.8447    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -0.9161    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -2.6128    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -3.1979    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -2.1184    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    0.2698   -2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -4.3790    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -3.8099   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -3.8510   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.9723    0.7542 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
  7 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  9  3  1  0
 19 11  1  0
 26  6  1  0
 19  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  1
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
M  END


  Mrv1652306242116563D          

 47 50  0  0  0  0            999 V2000
    0.9954    4.5533   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    3.5572    0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    2.2482    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.7521    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    2.5683    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    0.4512    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -0.3452   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.1651   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    1.4523   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    1.7502   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    0.5906   -0.8383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7399    0.7335   -1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    0.0216    0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0998   -0.3212   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    1.0822    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -1.1689    0.7160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7632   -2.3299    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -1.5513   -0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.4150   -1.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6529   -0.5989   -2.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.7183   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -2.4433   -1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -2.2560   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -3.6653   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916   -1.5467    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -0.1490    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    0.4832    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659    4.2292   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    4.5497   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    5.5282    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    2.4779    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.0494   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -0.9162    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -0.9074   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    0.6276   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.0357    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    1.1689    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.8447    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -0.9161    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -2.6128    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -3.1979    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -2.1184    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    0.2698   -2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -4.3790    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -3.8099   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -3.8510   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.9723    0.7542 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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  9  3  1  0  0  0  0
 19 11  1  0  0  0  0
 26  6  1  0  0  0  0
 19  8  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  5 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 20 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011530

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C2=C(C3=C1C(=O)C([H])=C(C3=O)C([H])([H])[H])[C@@]1(O[H])O[C@]([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(O[H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O8/c1-7-6-9(20)10-11(13(7)21)12-15(16(25-5)14(10)22)27-19(24)17(3,4)8(2)26-18(12,19)23/h6,8,22-24H,1-5H3/t8-,18-,19-/m1/s1

> <INCHI_KEY>
RFLUIIWXOBEDGV-QNTVGQKLSA-N

> <FORMULA>
C19H20O8

> <MOLECULAR_WEIGHT>
376.361

> <EXACT_MASS>
376.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11535851366493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12R,14R,16R)-8,12,16-trihydroxy-9-methoxy-4,13,13,14-tetramethyl-11,15-dioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1(10),2(7),4,8-tetraene-3,6-dione

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.642063399333332

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.190837187307581

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.479068841475096

> <JCHEM_PKA_STRONGEST_BASIC>
-4.254955604850259

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
93.39519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12R,14R,16R)-8,12,16-trihydroxy-9-methoxy-4,13,13,14-tetramethyl-11,15-dioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1(10),2(7),4,8-tetraene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.9954    4.5533   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    3.5572    0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    2.2482    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.7521    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    2.5683    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    0.4512    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -0.3452   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.1651   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    1.4523   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    1.7502   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    0.5906   -0.8383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7399    0.7335   -1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    0.0216    0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0998   -0.3212   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    1.0822    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -1.1689    0.7160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7632   -2.3299    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -1.5513   -0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.4150   -1.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6529   -0.5989   -2.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.7183   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -2.4433   -1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -2.2560   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -3.6653   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916   -1.5467    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -0.1490    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    0.4832    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659    4.2292   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    4.5497   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    5.5282    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    2.4779    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.0494   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -0.9162    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -0.9074   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    0.6276   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.0357    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    1.1689    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.8447    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -0.9161    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -2.6128    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -3.1979    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -2.1184    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    0.2698   -2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -4.3790    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -3.8099   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -3.8510   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.9723    0.7542 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
  7 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  9  3  1  0
 19 11  1  0
 26  6  1  0
 19  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  1
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  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       0.995   4.553  -0.020  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.668   3.557   0.958  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.977   2.248   0.610  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.246   1.752   0.951  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.130   2.568   1.610  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.511   0.451   0.587  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.583  -0.345  -0.083  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.325   0.165  -0.414  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.057   1.452  -0.057  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.243   1.750  -0.484  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.929   0.591  -0.838  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.740   0.734  -1.953  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.730   0.022   0.339  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.100  -0.321  -0.156  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.757   1.082   1.415  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.905  -1.169   0.716  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.763  -2.330   1.199  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.348  -1.551  -0.488  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.827  -0.415  -1.091  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.653  -0.599  -2.452  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.866  -1.718  -0.467  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.038  -2.443  -1.071  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.172  -2.256  -0.129  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.464  -3.665  -0.522  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.092  -1.547   0.507  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.807  -0.149   0.899  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.696   0.483   1.494  0.00  0.00           O+0
HETATM   28  H   UNK     0       0.466   4.229  -0.953  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.072   4.550  -0.208  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.591   5.528   0.287  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.023   2.478   1.944  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.580   0.049  -2.650  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.683  -0.916   0.559  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.991  -0.907  -1.101  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.629   0.628  -0.370  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.013   2.036   0.939  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.760   1.169   1.861  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.477   0.845   2.214  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.147  -0.916   1.489  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.432  -2.613   0.348  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.071  -3.198   1.336  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.294  -2.118   2.126  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.363   0.270  -2.836  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.040  -4.379   0.198  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.567  -3.810  -0.678  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.975  -3.851  -1.497  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.074  -1.972   0.754  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   31                                                       
CONECT    6    4    7   26                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   19                                             
CONECT   12   11   32                                                       
CONECT   13   11   14   15   16                                             
CONECT   14   13   33   34   35                                             
CONECT   15   13   36   37   38                                             
CONECT   16   13   17   18   39                                             
CONECT   17   16   40   41   42                                             
CONECT   18   16   19                                                       
CONECT   19   18   20   11    8                                             
CONECT   20   19   43                                                       
CONECT   21    7   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   44   45   46                                             
CONECT   25   23   26   47                                                  
CONECT   26   25   27    6                                                  
CONECT   27   26                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    5                                                            
CONECT   32   12                                                            
CONECT   33   14                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   20                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
    0.9954    4.5533   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    3.5572    0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    2.2482    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.7521    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    2.5683    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    0.4512    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -0.3452   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.1651   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    1.4523   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    1.7502   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    0.5906   -0.8383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7399    0.7335   -1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    0.0216    0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0998   -0.3212   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    1.0822    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -1.1689    0.7160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7632   -2.3299    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -1.5513   -0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.4150   -1.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6529   -0.5989   -2.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.7183   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -2.4433   -1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -2.2560   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -3.6653   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916   -1.5467    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -0.1490    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    0.4832    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659    4.2292   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    4.5497   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    5.5282    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    2.4779    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.0494   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -0.9162    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -0.9074   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    0.6276   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.0357    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    1.1689    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.8447    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -0.9161    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -2.6128    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -3.1979    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -2.1184    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    0.2698   -2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -4.3790    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -3.8099   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -3.8510   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.9723    0.7542 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
  7 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  9  3  1  0
 19 11  1  0
 26  6  1  0
 19  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  1
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₈

Average Mass

376.3610 Da

Monoisotopic Mass

376.11582 Da

IUPAC Name

(12R,14R,16R)-8,12,16-trihydroxy-9-methoxy-4,13,13,14-tetramethyl-11,15-dioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1(10),2(7),4,8-tetraene-3,6-dione

Traditional Name

(12R,14R,16R)-8,12,16-trihydroxy-9-methoxy-4,13,13,14-tetramethyl-11,15-dioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1(10),2(7),4,8-tetraene-3,6-dione

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(C3=C1O[C@]1(O)C(C)(C)[C@@H](C)O[C@]31O)C(=O)C(C)=CC2=O

InChI Identifier

InChI=1S/C19H20O8/c1-7-6-9(20)10-11(13(7)21)12-15(16(25-5)14(10)22)27-19(24)17(3,4)8(2)26-18(12,19)23/h6,8,22-24H,1-5H3/t8-,18-,19-/m1/s1

InChI Key

RFLUIIWXOBEDGV-QNTVGQKLSA-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
Penicillium sp.	NPAtlas	23431962

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Naphthoquinone
Naphthalene
Coumaran
Aryl ketone
Quinone
Anisole
Alkyl aryl ether
Benzenoid
Vinylogous acid
Tetrahydrofuran
Ketone
Hemiacetal
Oxacycle
Polyol
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	1.72	ALOGPS
logP	2.64	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.4 m³·mol⁻¹	ChemAxon
Polarizability	37.12 Å³	ChemAxon
Number of Rings	4	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

NPA005545

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584642

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Julianti E, Lee JH, Liao L, Park W, Park S, Oh DC, Oh KB, Shin J: New polyaromatic metabolites from a marine-derived fungus Penicillium sp. Org Lett. 2013 Mar 15;15(6):1286-9. doi: 10.1021/ol4002174. Epub 2013 Feb 22. [PubMed:23431962 ]

Showing NP-Card for Herqueidiketal (NP0011530)

MOL for NP0011530 (Herqueidiketal)

3D MOL for NP0011530 (Herqueidiketal)

3D SDF for NP0011530 (Herqueidiketal)

3D-SDF for NP0011530 (Herqueidiketal)

PDB for NP0011530 (Herqueidiketal)

3D PDB for NP0011530 (Herqueidiketal)

SMILES for NP0011530 (Herqueidiketal)

INCHI for NP0011530 (Herqueidiketal)

Structure for NP0011530 (Herqueidiketal)

3D Structure for NP0011530 (Herqueidiketal)