NP-MRD: Showing NP-Card for termicalcicolanone B (NP0032897)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 23:35:31 UTC

Updated at

2021-06-30 00:02:21 UTC

NP-MRD ID

NP0032897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

termicalcicolanone B

Provided By

JEOL Database JEOL Logo

Description

termicalcicolanone B is found in Terminalia calcicola. It was first documented in 2007 (Cao, S., et al.). Based on a literature review very few articles have been published on 7,8,11-trihydroxy-2,2-dimethyl-9-(3-methylbut-2-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101353D          

 51 54  0  0  0  0            999 V2000
    2.8569   -1.7700   -6.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -2.3187   -5.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -3.6504   -6.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -1.7196   -4.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -0.4036   -3.9345 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1036   -0.5504   -2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.8676   -2.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -1.1614   -3.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -0.9106   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -1.1954   -0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -0.6753    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -0.4080   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.2026    1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    0.1225    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.4049    2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    0.7284    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    0.7667    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    0.4834   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    0.5337   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.1658   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -0.1342   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -0.2046   -2.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.3617   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    1.0201    3.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    1.0130    4.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8770    2.4209    4.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -0.0002    5.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    0.6557    4.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    0.3702    3.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -2.4416   -6.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -0.7804   -6.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -1.6858   -7.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -4.3980   -6.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -4.0264   -5.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -3.5643   -7.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -2.2176   -4.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    0.0804   -4.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    0.3145   -4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -1.5129   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251   -1.3019   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -0.7120    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    1.0150    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.2696   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    3.1675    4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    2.7036    4.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    2.4992    6.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    0.2401    5.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -0.0302    6.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -1.0088    4.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    0.6339    5.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.1181    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
 12 13  1  0  0  0  0
  5  4  1  0  0  0  0
 23 21  1  0  0  0  0
  4  2  2  3  0  0  0
 21 20  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
  2  3  1  0  0  0  0
 16 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
  7  6  2  0  0  0  0
  6 23  1  0  0  0  0
 12 23  2  0  0  0  0
 14 15  1  0  0  0  0
 20 18  1  0  0  0  0
 18 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 11  9  2  0  0  0  0
 25 26  1  1  0  0  0
 21 22  2  0  0  0  0
 25 27  1  0  0  0  0
 12 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 41  1  0  0  0  0
 19 43  1  0  0  0  0
  8 39  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 36  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
 17 42  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 10 40  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8569   -1.7700   -6.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -2.3187   -5.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -3.6504   -6.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -1.7196   -4.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -0.4036   -3.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -0.5504   -2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.8676   -2.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -1.1614   -3.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -0.9106   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -1.1954   -0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -0.6753    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -0.4080   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.2026    1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    0.1225    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.4049    2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    0.7284    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    0.7667    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    0.4834   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    0.5337   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.1658   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -0.1342   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -0.2046   -2.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.3617   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    1.0201    3.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    1.0130    4.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8770    2.4209    4.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -0.0002    5.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    0.6557    4.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    0.3702    3.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -2.4416   -6.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -0.7804   -6.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -1.6858   -7.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -4.3980   -6.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -4.0264   -5.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -3.5643   -7.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -2.2176   -4.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    0.0804   -4.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    0.3145   -4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -1.5129   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251   -1.3019   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -0.7120    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    1.0150    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.2696   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    3.1675    4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    2.7036    4.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    2.4992    6.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    0.2401    5.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -0.0302    6.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -1.0088    4.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    0.6339    5.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.1181    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  9  7  1  0
  7  8  1  0
  6  5  1  0
 12 13  1  0
  5  4  1  0
 23 21  1  0
  4  2  2  3
 21 20  1  0
  2  1  1  0
 14 13  1  0
  2  3  1  0
 16 17  1  0
 14 20  2  0
 15 16  2  0
  7  6  2  0
  6 23  1  0
 12 23  2  0
 14 15  1  0
 20 18  1  0
 18 17  2  0
 15 29  1  0
 16 24  1  0
 24 25  1  0
 25 28  1  0
 28 29  2  0
 11  9  2  0
 25 26  1  1
 21 22  2  0
 25 27  1  0
 12 11  1  0
  9 10  1  0
 11 41  1  0
 19 43  1  0
  8 39  1  0
  5 37  1  0
  5 38  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
 17 42  1  0
 28 50  1  0
 29 51  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 10 40  1  0
M  END


  Mrv1652306202101353D          

 51 54  0  0  0  0            999 V2000
    2.8569   -1.7700   -6.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -2.3187   -5.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -3.6504   -6.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -1.7196   -4.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -0.4036   -3.9345 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1036   -0.5504   -2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.8676   -2.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -1.1614   -3.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -0.9106   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -1.1954   -0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -0.6753    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -0.4080   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.2026    1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    0.1225    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.4049    2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    0.7284    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    0.7667    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    0.4834   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    0.5337   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.1658   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -0.1342   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -0.2046   -2.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.3617   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    1.0201    3.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    1.0130    4.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8770    2.4209    4.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -0.0002    5.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    0.6557    4.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    0.3702    3.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -2.4416   -6.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -0.7804   -6.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -1.6858   -7.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -4.3980   -6.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -4.0264   -5.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -3.5643   -7.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -2.2176   -4.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    0.0804   -4.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    0.3145   -4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -1.5129   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251   -1.3019   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -0.7120    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    1.0150    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.2696   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    3.1675    4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    2.7036    4.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    2.4992    6.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    0.2401    5.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -0.0302    6.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -1.0088    4.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    0.6339    5.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.1181    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
 12 13  1  0  0  0  0
  5  4  1  0  0  0  0
 23 21  1  0  0  0  0
  4  2  2  3  0  0  0
 21 20  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
  2  3  1  0  0  0  0
 16 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
  7  6  2  0  0  0  0
  6 23  1  0  0  0  0
 12 23  2  0  0  0  0
 14 15  1  0  0  0  0
 20 18  1  0  0  0  0
 18 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 11  9  2  0  0  0  0
 25 26  1  1  0  0  0
 21 22  2  0  0  0  0
 25 27  1  0  0  0  0
 12 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 41  1  0  0  0  0
 19 43  1  0  0  0  0
  8 39  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 36  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
 17 42  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 10 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(=O)C3=C(O2)C2=C(OC(C([H])=C2[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C3O[H])C(=C1O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O6/c1-11(2)5-6-13-18-17(10-15(25)20(13)26)28-22-12-7-8-23(3,4)29-16(12)9-14(24)19(22)21(18)27/h5,7-10,24-26H,6H2,1-4H3

> <INCHI_KEY>
BQNZDKWHGWGLMT-UHFFFAOYSA-N

> <FORMULA>
C23H22O6

> <MOLECULAR_WEIGHT>
394.423

> <EXACT_MASS>
394.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.91232182015518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8,11-trihydroxy-2,2-dimethyl-9-(3-methylbut-2-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
5.328134656666668

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.601934698497184

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.448700599422179

> <JCHEM_PKA_STRONGEST_BASIC>
-3.747934098264912

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
111.39519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,11-trihydroxy-2,2-dimethyl-9-(3-methylbut-2-en-1-yl)-1,5-dioxatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8569   -1.7700   -6.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -2.3187   -5.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -3.6504   -6.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -1.7196   -4.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -0.4036   -3.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -0.5504   -2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.8676   -2.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -1.1614   -3.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -0.9106   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -1.1954   -0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -0.6753    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -0.4080   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.2026    1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    0.1225    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.4049    2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    0.7284    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    0.7667    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    0.4834   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    0.5337   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.1658   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -0.1342   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -0.2046   -2.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.3617   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    1.0201    3.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    1.0130    4.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8770    2.4209    4.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -0.0002    5.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    0.6557    4.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    0.3702    3.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -2.4416   -6.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -0.7804   -6.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -1.6858   -7.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -4.3980   -6.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -4.0264   -5.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -3.5643   -7.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -2.2176   -4.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    0.0804   -4.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    0.3145   -4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -1.5129   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251   -1.3019   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -0.7120    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    1.0150    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.2696   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    3.1675    4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    2.7036    4.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    2.4992    6.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    0.2401    5.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -0.0302    6.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -1.0088    4.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    0.6339    5.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.1181    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  9  7  1  0
  7  8  1  0
  6  5  1  0
 12 13  1  0
  5  4  1  0
 23 21  1  0
  4  2  2  3
 21 20  1  0
  2  1  1  0
 14 13  1  0
  2  3  1  0
 16 17  1  0
 14 20  2  0
 15 16  2  0
  7  6  2  0
  6 23  1  0
 12 23  2  0
 14 15  1  0
 20 18  1  0
 18 17  2  0
 15 29  1  0
 16 24  1  0
 24 25  1  0
 25 28  1  0
 28 29  2  0
 11  9  2  0
 25 26  1  1
 21 22  2  0
 25 27  1  0
 12 11  1  0
  9 10  1  0
 11 41  1  0
 19 43  1  0
  8 39  1  0
  5 37  1  0
  5 38  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
 17 42  1  0
 28 50  1  0
 29 51  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 10 40  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       2.857  -1.770  -6.539  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.775  -2.319  -5.651  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.229  -3.650  -6.103  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.275  -1.720  -4.551  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.668  -0.404  -3.934  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -0.550  -2.489  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.442  -0.868  -2.200  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.370  -1.161  -3.168  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.912  -0.911  -0.888  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.224  -1.195  -0.642  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.066  -0.675   0.178  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.720  -0.408  -0.072  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.962  -0.203   1.054  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.366   0.123   0.922  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.086   0.405   2.100  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.445   0.728   2.012  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.084   0.767   0.772  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.368   0.483  -0.385  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.064   0.534  -1.563  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.007   0.166  -0.314  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.229  -0.134  -1.525  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.821  -0.205  -2.596  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.229  -0.362  -1.387  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.237   1.020   3.086  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.668   1.013   4.409  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.877   2.421   4.979  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.480  -0.000   5.224  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.203   0.656   4.487  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.457   0.370   3.417  0.00  0.00           C+0
HETATM   30  H   UNK     0       3.722  -2.442  -6.535  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.208  -0.780  -6.241  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.491  -1.686  -7.568  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.029  -4.398  -6.126  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.443  -4.026  -5.440  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.804  -3.564  -7.108  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.459  -2.218  -4.024  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.480   0.080  -4.487  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.850   0.315  -4.035  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.895  -1.513  -3.942  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.625  -1.302  -1.529  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.448  -0.712   1.193  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.140   1.015   0.710  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.451   0.270  -2.287  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.338   3.167   4.382  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.936   2.704   4.942  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.536   2.499   6.017  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.550   0.240   5.191  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.167  -0.030   6.273  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.379  -1.009   4.805  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.744   0.634   5.472  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.594   0.118   3.511  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   33   34   35                                             
CONECT    4    5    2   36                                                  
CONECT    5    6    4   37   38                                             
CONECT    6    5    7   23                                                  
CONECT    7    9    8    6                                                  
CONECT    8    7   39                                                       
CONECT    9    7   11   10                                                  
CONECT   10    9   40                                                       
CONECT   11    9   12   41                                                  
CONECT   12   13   23   11                                                  
CONECT   13   12   14                                                       
CONECT   14   13   20   15                                                  
CONECT   15   16   14   29                                                  
CONECT   16   17   15   24                                                  
CONECT   17   16   18   42                                                  
CONECT   18   19   20   17                                                  
CONECT   19   18   43                                                       
CONECT   20   21   14   18                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   21    6   12                                                  
CONECT   24   16   25                                                       
CONECT   25   24   28   26   27                                             
CONECT   26   25   44   45   46                                             
CONECT   27   25   47   48   49                                             
CONECT   28   25   29   50                                                  
CONECT   29   15   28   51                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   26                                                            
CONECT   45   26                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   27                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
    2.8569   -1.7700   -6.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -2.3187   -5.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -3.6504   -6.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -1.7196   -4.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -0.4036   -3.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -0.5504   -2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.8676   -2.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -1.1614   -3.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -0.9106   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -1.1954   -0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -0.6753    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -0.4080   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.2026    1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    0.1225    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.4049    2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    0.7284    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    0.7667    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    0.4834   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    0.5337   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.1658   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -0.1342   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -0.2046   -2.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.3617   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    1.0201    3.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    1.0130    4.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8770    2.4209    4.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -0.0002    5.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    0.6557    4.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    0.3702    3.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -2.4416   -6.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -0.7804   -6.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -1.6858   -7.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -4.3980   -6.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -4.0264   -5.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -3.5643   -7.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -2.2176   -4.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    0.0804   -4.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    0.3145   -4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -1.5129   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251   -1.3019   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -0.7120    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    1.0150    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.2696   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    3.1675    4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    2.7036    4.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    2.4992    6.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    0.2401    5.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -0.0302    6.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -1.0088    4.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    0.6339    5.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.1181    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  9  7  1  0
  7  8  1  0
  6  5  1  0
 12 13  1  0
  5  4  1  0
 23 21  1  0
  4  2  2  3
 21 20  1  0
  2  1  1  0
 14 13  1  0
  2  3  1  0
 16 17  1  0
 14 20  2  0
 15 16  2  0
  7  6  2  0
  6 23  1  0
 12 23  2  0
 14 15  1  0
 20 18  1  0
 18 17  2  0
 15 29  1  0
 16 24  1  0
 24 25  1  0
 25 28  1  0
 28 29  2  0
 11  9  2  0
 25 26  1  1
 21 22  2  0
 25 27  1  0
 12 11  1  0
  9 10  1  0
 11 41  1  0
 19 43  1  0
  8 39  1  0
  5 37  1  0
  5 38  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
 17 42  1  0
 28 50  1  0
 29 51  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 10 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₆

Average Mass

394.4230 Da

Monoisotopic Mass

394.14164 Da

IUPAC Name

7,8,11-trihydroxy-2,2-dimethyl-9-(3-methylbut-2-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one

Traditional Name

7,8,11-trihydroxy-2,2-dimethyl-9-(3-methylbut-2-en-1-yl)-1,5-dioxatetraphen-10-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(=O)C3=C(O2)C2=C(OC(C([H])=C2[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C3O[H])C(=C1O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H22O6/c1-11(2)5-6-13-18-17(10-15(25)20(13)26)28-22-12-7-8-23(3,4)29-16(12)9-14(24)19(22)21(18)27/h5,7-10,24-26H,6H2,1-4H3

InChI Key

BQNZDKWHGWGLMT-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Terminalia calcicola	JEOL database	Cao, S., et al, J. Nat. Prod. 70, 679 (2007)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

8-prenylated xanthones

Alternative Parents

Substituents

8-prenylated xanthone
Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ether
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	4.43	ALOGPS
logP	5.33	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	111.4 m³·mol⁻¹	ChemAxon
Polarizability	42.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

C00040463

Chemspider ID

17344170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16216541

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cao, S., et al. (2007). Cao, S., et al, J. Nat. Prod. 70, 679 (2007) . J. Nat. Prod..

Showing NP-Card for termicalcicolanone B (NP0032897)

MOL for NP0032897 (termicalcicolanone B)

3D MOL for NP0032897 (termicalcicolanone B)

3D SDF for NP0032897 (termicalcicolanone B)

3D-SDF for NP0032897 (termicalcicolanone B)

PDB for NP0032897 (termicalcicolanone B)

3D PDB for NP0032897 (termicalcicolanone B)

SMILES for NP0032897 (termicalcicolanone B)

INCHI for NP0032897 (termicalcicolanone B)

Structure for NP0032897 (termicalcicolanone B)

3D Structure for NP0032897 (termicalcicolanone B)