NP-MRD: Showing NP-Card for glycyrrhizol B (NP0031791)

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Record Information

Version

2.0

Created at

2021-06-19 22:46:24 UTC

Updated at

2021-06-30 00:00:36 UTC

NP-MRD ID

NP0031791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

glycyrrhizol B

Provided By

JEOL Database JEOL Logo

Description

Glycyrrhizol B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. glycyrrhizol B is found in Glycyrrhiza uralensis. glycyrrhizol B was first documented in 2006 (PMID: 16441081). Based on a literature review very few articles have been published on glycyrrhizol B (PMID: 33365846).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100463D          

 44 48  0  0  0  0            999 V2000
    0.9159    4.1091    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    2.7227    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    2.3233    2.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    3.1953    3.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    2.7102    4.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    3.6137    5.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    1.3588    4.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    0.4743    3.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    0.9520    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -0.0762    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    0.1727    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.0458   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -1.2803   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -2.6049   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -3.6462   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -3.3944    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -2.0647    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -1.4126    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -1.8853    3.2927 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9375   -0.8464    4.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -2.9655   -3.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -1.9317   -3.9967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5416   -2.2747   -4.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -2.0476   -5.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.5095   -3.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.1889   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    4.4801    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    4.6863    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    4.2409    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    4.2615    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    3.1435    6.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    0.9784    5.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -4.6699   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -4.2168    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -2.4300    3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -2.5765    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -3.2954   -4.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.5874   -5.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -2.2405   -3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -1.8489   -4.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -1.3500   -6.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -3.0643   -5.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    0.2833   -4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.8313   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 17 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8 20  1  0  0  0  0
  3  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 14 13  2  0  0  0  0
 19 20  1  0  0  0  0
 18 10  2  0  0  0  0
  8  7  1  0  0  0  0
  7  5  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 14 21  1  0  0  0  0
 13 26  1  0  0  0  0
 26 25  2  0  0  0  0
 25 22  1  0  0  0  0
 22 21  1  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  0  0  0  0
 17 18  1  0  0  0  0
 22 24  1  0  0  0  0
  4 30  1  0  0  0  0
  7 32  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 16 34  1  0  0  0  0
  6 31  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 15 33  1  0  0  0  0
 26 44  1  0  0  0  0
 25 43  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.9159    4.1091    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    2.7227    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    2.3233    2.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    3.1953    3.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    2.7102    4.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    3.6137    5.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    1.3588    4.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    0.4743    3.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    0.9520    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -0.0762    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    0.1727    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.0458   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -1.2803   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -2.6049   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -3.6462   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -3.3944    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -2.0647    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -1.4126    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -1.8853    3.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.8464    4.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -2.9655   -3.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -1.9317   -3.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -2.2747   -4.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -2.0476   -5.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.5095   -3.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.1889   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    4.4801    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    4.6863    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    4.2409    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    4.2615    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    3.1435    6.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    0.9784    5.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -4.6699   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -4.2168    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -2.4300    3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -2.5765    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -3.2954   -4.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.5874   -5.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -2.2405   -3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -1.8489   -4.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -1.3500   -6.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -3.0643   -5.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    0.2833   -4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.8313   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 17 12  2  0
 12 13  1  0
  3  9  1  0
 15 16  2  0
 16 17  1  0
  5  4  1  0
  5  6  1  0
  8 20  1  0
  3  2  1  0
  9 10  1  0
  2  1  1  0
 15 14  1  0
 18 19  1  0
 14 13  2  0
 19 20  1  0
 18 10  2  0
  8  7  1  0
  7  5  2  0
  8  9  2  0
 10 11  1  0
 14 21  1  0
 13 26  1  0
 26 25  2  0
 25 22  1  0
 22 21  1  0
 11 12  1  0
 22 23  1  0
 17 18  1  0
 22 24  1  0
  4 30  1  0
  7 32  1  0
 19 35  1  0
 19 36  1  0
 16 34  1  0
  6 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 15 33  1  0
 26 44  1  0
 25 43  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
M  END


  Mrv1652306202100463D          

 44 48  0  0  0  0            999 V2000
    0.9159    4.1091    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    2.7227    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    2.3233    2.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    3.1953    3.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    2.7102    4.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    3.6137    5.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    1.3588    4.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    0.4743    3.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    0.9520    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -0.0762    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    0.1727    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.0458   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -1.2803   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -2.6049   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -3.6462   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -3.3944    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -2.0647    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -1.4126    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -1.8853    3.2927 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9375   -0.8464    4.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -2.9655   -3.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -1.9317   -3.9967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5416   -2.2747   -4.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -2.0476   -5.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.5095   -3.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.1889   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    4.4801    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    4.6863    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    4.2409    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    4.2615    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    3.1435    6.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    0.9784    5.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -4.6699   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -4.2168    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -2.4300    3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -2.5765    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -3.2954   -4.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.5874   -5.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -2.2405   -3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -1.8489   -4.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -1.3500   -6.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -3.0643   -5.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    0.2833   -4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.8313   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 17 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8 20  1  0  0  0  0
  3  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 14 13  2  0  0  0  0
 19 20  1  0  0  0  0
 18 10  2  0  0  0  0
  8  7  1  0  0  0  0
  7  5  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 14 21  1  0  0  0  0
 13 26  1  0  0  0  0
 26 25  2  0  0  0  0
 25 22  1  0  0  0  0
 22 21  1  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  0  0  0  0
 17 18  1  0  0  0  0
 22 24  1  0  0  0  0
  4 30  1  0  0  0  0
  7 32  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 16 34  1  0  0  0  0
  6 31  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 15 33  1  0  0  0  0
 26 44  1  0  0  0  0
 25 43  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C(C4=C(O3)C3=C(OC(C([H])=C3[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C4[H])C([H])([H])O2)C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O5/c1-21(2)7-6-13-15(26-21)5-4-12-14-10-24-17-9-11(22)8-16(23-3)18(17)20(14)25-19(12)13/h4-9,22H,10H2,1-3H3

> <INCHI_KEY>
BKLGAGSBCOUJGV-UHFFFAOYSA-N

> <FORMULA>
C21H18O5

> <MOLECULAR_WEIGHT>
350.37

> <EXACT_MASS>
350.11542368

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.396048366441796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),2(11),5(10),6,8,14(19),15,20-octaen-7-ol

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
3.732538552666666

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.074812947417271

> <JCHEM_PKA_STRONGEST_BASIC>
-2.916898857999765

> <JCHEM_POLAR_SURFACE_AREA>
61.06

> <JCHEM_REFRACTIVITY>
97.7681

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),2(11),5(10),6,8,14(19),15,20-octaen-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.9159    4.1091    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    2.7227    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    2.3233    2.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    3.1953    3.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    2.7102    4.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    3.6137    5.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    1.3588    4.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    0.4743    3.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    0.9520    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -0.0762    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    0.1727    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.0458   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -1.2803   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -2.6049   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -3.6462   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -3.3944    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -2.0647    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -1.4126    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -1.8853    3.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.8464    4.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -2.9655   -3.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -1.9317   -3.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -2.2747   -4.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -2.0476   -5.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.5095   -3.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.1889   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    4.4801    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    4.6863    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    4.2409    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    4.2615    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    3.1435    6.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    0.9784    5.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -4.6699   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -4.2168    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -2.4300    3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -2.5765    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -3.2954   -4.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.5874   -5.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -2.2405   -3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -1.8489   -4.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -1.3500   -6.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -3.0643   -5.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    0.2833   -4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.8313   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 17 12  2  0
 12 13  1  0
  3  9  1  0
 15 16  2  0
 16 17  1  0
  5  4  1  0
  5  6  1  0
  8 20  1  0
  3  2  1  0
  9 10  1  0
  2  1  1  0
 15 14  1  0
 18 19  1  0
 14 13  2  0
 19 20  1  0
 18 10  2  0
  8  7  1  0
  7  5  2  0
  8  9  2  0
 10 11  1  0
 14 21  1  0
 13 26  1  0
 26 25  2  0
 25 22  1  0
 22 21  1  0
 11 12  1  0
 22 23  1  0
 17 18  1  0
 22 24  1  0
  4 30  1  0
  7 32  1  0
 19 35  1  0
 19 36  1  0
 16 34  1  0
  6 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 15 33  1  0
 26 44  1  0
 25 43  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.916   4.109   1.249  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.167   2.723   1.431  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.750   2.323   2.604  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.077   3.195   3.651  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.666   2.710   4.817  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.964   3.614   5.796  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.940   1.359   4.977  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.613   0.474   3.951  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.024   0.952   2.756  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.764  -0.076   1.779  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.301   0.173   0.536  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.199  -1.046  -0.083  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.759  -1.280  -1.387  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.731  -2.605  -1.823  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.129  -3.646  -0.982  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.570  -3.394   0.327  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.606  -2.065   0.785  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.970  -1.413   1.988  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.466  -1.885   3.293  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.938  -0.846   4.196  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.320  -2.966  -3.077  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.101  -1.932  -3.997  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.542  -2.275  -4.396  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.815  -2.048  -5.221  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.056  -0.509  -3.475  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.349  -0.189  -2.242  0.00  0.00           C+0
HETATM   27  H   UNK     0       0.198   4.480   1.988  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.846   4.686   1.274  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.471   4.241   0.259  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.886   4.261   3.590  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.373   3.143   6.542  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.401   0.978   5.883  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.097  -4.670  -1.348  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.876  -4.217   0.966  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.675  -2.430   3.819  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.304  -2.576   3.148  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.605  -3.295  -4.791  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.933  -1.587  -5.154  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.206  -2.240  -3.524  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.858  -1.849  -4.947  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.529  -1.350  -6.016  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.793  -3.064  -5.631  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.371   0.283  -4.148  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.379   0.831  -1.877  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    4    9    2                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   31                                                       
CONECT    7    8    5   32                                                  
CONECT    8   20    7    9                                                  
CONECT    9    3   10    8                                                  
CONECT   10    9   18   11                                                  
CONECT   11   10   12                                                       
CONECT   12   17   13   11                                                  
CONECT   13   12   14   26                                                  
CONECT   14   15   13   21                                                  
CONECT   15   16   14   33                                                  
CONECT   16   15   17   34                                                  
CONECT   17   12   16   18                                                  
CONECT   18   19   10   17                                                  
CONECT   19   18   20   35   36                                             
CONECT   20    8   19                                                       
CONECT   21   14   22                                                       
CONECT   22   25   21   23   24                                             
CONECT   23   22   37   38   39                                             
CONECT   24   22   40   41   42                                             
CONECT   25   26   22   43                                                  
CONECT   26   13   25   44                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   19                                                            
CONECT   36   19                                                            
CONECT   37   23                                                            
CONECT   38   23                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   24                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

RDKit          3D

44 48  0  0  0  0  0  0  0  0999 V2000
    0.9159    4.1091    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    2.7227    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    2.3233    2.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    3.1953    3.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    2.7102    4.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    3.6137    5.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    1.3588    4.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    0.4743    3.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    0.9520    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -0.0762    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    0.1727    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.0458   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -1.2803   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -2.6049   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -3.6462   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -3.3944    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -2.0647    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -1.4126    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -1.8853    3.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.8464    4.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -2.9655   -3.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -1.9317   -3.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -2.2747   -4.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -2.0476   -5.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.5095   -3.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.1889   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    4.4801    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    4.6863    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    4.2409    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    4.2615    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    3.1435    6.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    0.9784    5.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -4.6699   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -4.2168    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -2.4300    3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -2.5765    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -3.2954   -4.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.5874   -5.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -2.2405   -3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -1.8489   -4.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -1.3500   -6.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -3.0643   -5.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    0.2833   -4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.8313   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 17 12  2  0
 12 13  1  0
  3  9  1  0
 15 16  2  0
 16 17  1  0
  5  4  1  0
  5  6  1  0
  8 20  1  0
  3  2  1  0
  9 10  1  0
  2  1  1  0
 15 14  1  0
 18 19  1  0
 14 13  2  0
 19 20  1  0
 18 10  2  0
  8  7  1  0
  7  5  2  0
  8  9  2  0
 10 11  1  0
 14 21  1  0
 13 26  1  0
 26 25  2  0
 25 22  1  0
 22 21  1  0
 11 12  1  0
 22 23  1  0
 17 18  1  0
 22 24  1  0
  4 30  1  0
  7 32  1  0
 19 35  1  0
 19 36  1  0
 16 34  1  0
  6 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 15 33  1  0
 26 44  1  0
 25 43  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
7-Hydroxy-5-methoxy-2'',2''-dimethyl-2H-pyrano[3',4',5'',6'']-pterocarpene	ChEBI

Chemical Formula

C₂₁H₁₈O₅

Average Mass

350.3700 Da

Monoisotopic Mass

350.11542 Da

IUPAC Name

9-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),2(11),5(10),6,8,14(19),15,20-octaen-7-ol

Traditional Name

9-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),2(11),5(10),6,8,14(19),15,20-octaen-7-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C3=C(C4=C(O3)C3=C(OC(C([H])=C3[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C4[H])C([H])([H])O2)C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C21H18O5/c1-21(2)7-6-13-15(26-21)5-4-12-14-10-24-17-9-11(22)8-16(23-3)18(17)20(14)25-19(12)13/h4-9,22H,10H2,1-3H3

InChI Key

BKLGAGSBCOUJGV-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
Glycyrrhiza uralensis	JEOL database	He, J., et al, J. Nat. Prod. 69, 121 (2006)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Pterocarpan
2,2-dimethyl-1-benzopyran
Benzopyran
1-benzopyran
Benzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Furan
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenols (CHEBI:65977 )
organic heteropentacyclic compound (CHEBI:65977 )
ether (CHEBI:65977 )

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	4.6	ALOGPS
logP	3.73	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	97.77 m³·mol⁻¹	ChemAxon
Polarizability	38.4 Å³	ChemAxon
Number of Rings	5	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

C00041560

Chemspider ID

9784726

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

65977

Good Scents ID

Not Available

References

General References

He J, Chen L, Heber D, Shi W, Lu QY: Antibacterial compounds from Glycyrrhiza uralensis. J Nat Prod. 2006 Jan;69(1):121-4. doi: 10.1021/np058069d. [PubMed:16441081 ]
Jia G, Li P, Zhu Q, Peng L: Characterization of the complete chloroplast genome of Glycyrrhiza uralensis (Leguminosae), a traditional Chinese medicine. Mitochondrial DNA B Resour. 2019 Sep 18;4(2):3040-3041. doi: 10.1080/23802359.2019.1666050. [PubMed:33365846 ]
He, J., et al. (2006). He, J., et al, J. Nat. Prod. 69, 121 (2006) . J. Nat. Prod..

Showing NP-Card for glycyrrhizol B (NP0031791)

MOL for NP0031791 (glycyrrhizol B)

3D MOL for NP0031791 (glycyrrhizol B)

3D SDF for NP0031791 (glycyrrhizol B)

3D-SDF for NP0031791 (glycyrrhizol B)

PDB for NP0031791 (glycyrrhizol B)

3D PDB for NP0031791 (glycyrrhizol B)

SMILES for NP0031791 (glycyrrhizol B)

INCHI for NP0031791 (glycyrrhizol B)

Structure for NP0031791 (glycyrrhizol B)

3D Structure for NP0031791 (glycyrrhizol B)