NP-MRD: Showing NP-Card for garcihombronone B (NP0041961)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:44:49 UTC

Updated at

2021-06-30 00:16:47 UTC

NP-MRD ID

NP0041961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

garcihombronone B

Provided By

JEOL Database JEOL Logo

Description

Garcihombronone B belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-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. garcihombronone B is found in Garcinia hombroniana and Garcinia nujiangensis. garcihombronone B was first documented in 2013 (Klaiklay, S., et al.). Based on a literature review very few articles have been published on Garcihombronone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101443D          

 54 56  0  0  0  0            999 V2000
    1.1516    4.6248   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    3.6774   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    3.9191    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    2.3211   -0.6650 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0611    1.3610   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    2.1230   -2.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9365    0.9411   -2.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5349   -0.4066   -2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -0.9826   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.0245   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -2.3287   -0.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7723   -2.4508    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -3.1383    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -3.6957   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -3.2608    2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -2.6909    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -2.8534    4.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.9938    3.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -1.4020    4.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -1.4764    5.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -0.7338    4.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -0.2082    5.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -0.2652    6.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    0.4023    5.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.4989    4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -0.0090    2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    0.1412    1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -0.6420    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -1.1552    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.8594    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    5.5756   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    4.4919   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    3.8357    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    4.9157    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    3.1865    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    2.1329   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    1.6633   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    1.9826   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    3.0172   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.8668   -3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    1.1885   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.0211   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -0.9703   -3.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.3989   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -0.5410   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -2.4533   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -3.1544   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -4.1301    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318   -3.7946    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -2.4054    5.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -0.7108    6.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.8028    6.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.9781    3.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    0.1999    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 19 20  2  0  0  0  0
 25 26  1  0  0  0  0
 16 17  1  0  0  0  0
 26 28  2  0  0  0  0
 13 14  1  0  0  0  0
 21 19  1  0  0  0  0
 12 11  1  0  0  0  0
 28 21  1  0  0  0  0
 11 10  1  0  0  0  0
 18 30  1  0  0  0  0
 10  8  2  0  0  0  0
 30 12  2  0  0  0  0
  8  7  1  0  0  0  0
 28 29  1  0  0  0  0
  7  6  1  0  0  0  0
 13 15  2  0  0  0  0
  6  4  1  0  0  0  0
 21 22  2  0  0  0  0
  4  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  2  3  0  0  0
 16 18  2  0  0  0  0
  2  3  1  0  0  0  0
 13 12  1  0  0  0  0
  8  9  1  0  0  0  0
 29 30  1  0  0  0  0
  4  5  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 15 49  1  0  0  0  0
 23 51  1  0  0  0  0
 27 54  1  0  0  0  0
 17 50  1  0  0  0  0
 14 48  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 10 45  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  4 36  1  1  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
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  5 37  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.1516    4.6248   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    3.6774   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    3.9191    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    2.3211   -0.6650 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0611    1.3610   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    2.1230   -2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    0.9411   -2.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.4066   -2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -0.9826   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.0245   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -2.3287   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -2.4508    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -3.1383    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -3.6957   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -3.2608    2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -2.6909    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -2.8534    4.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.9938    3.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -1.4020    4.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -1.4764    5.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -0.7338    4.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -0.2082    5.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -0.2652    6.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    0.4023    5.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.4989    4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -0.0090    2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    0.1412    1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -0.6420    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -1.1552    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.8594    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    5.5756   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    4.4919   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    3.8357    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    4.9157    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    3.1865    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    2.1329   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    1.6633   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    1.9826   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    3.0172   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.8668   -3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    1.1885   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.0211   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -0.9703   -3.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.3989   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -0.5410   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -2.4533   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -3.1544   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -4.1301    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318   -3.7946    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -2.4054    5.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -0.7108    6.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.8028    6.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.9781    3.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    0.1999    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0
 18 19  1  0
 22 23  1  0
 24 25  2  0
 26 27  1  0
 19 20  2  0
 25 26  1  0
 16 17  1  0
 26 28  2  0
 13 14  1  0
 21 19  1  0
 12 11  1  0
 28 21  1  0
 11 10  1  0
 18 30  1  0
 10  8  2  0
 30 12  2  0
  8  7  1  0
 28 29  1  0
  7  6  1  0
 13 15  2  0
  6  4  1  0
 21 22  2  0
  4  2  1  0
 15 16  1  0
  2  1  2  3
 16 18  2  0
  2  3  1  0
 13 12  1  0
  8  9  1  0
 29 30  1  0
  4  5  1  0
 24 52  1  0
 25 53  1  0
 15 49  1  0
 23 51  1  0
 27 54  1  0
 17 50  1  0
 14 48  1  0
 11 46  1  0
 11 47  1  0
 10 45  1  0
  7 40  1  0
  7 41  1  0
  6 38  1  0
  6 39  1  0
  4 36  1  1
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
  5 37  1  0
M  END


  Mrv1652306212101443D          

 54 56  0  0  0  0            999 V2000
    1.1516    4.6248   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    3.6774   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    3.9191    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    2.3211   -0.6650 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0611    1.3610   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    2.1230   -2.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9365    0.9411   -2.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5349   -0.4066   -2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -0.9826   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.0245   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -2.3287   -0.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7723   -2.4508    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -3.1383    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -3.6957   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -3.2608    2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -2.6909    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -2.8534    4.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.9938    3.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -1.4020    4.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -1.4764    5.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -0.7338    4.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -0.2082    5.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -0.2652    6.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    0.4023    5.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.4989    4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -0.0090    2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    0.1412    1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -0.6420    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -1.1552    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.8594    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    5.5756   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    4.4919   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    3.8357    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    4.9157    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    3.1865    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    2.1329   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    1.6633   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    1.9826   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    3.0172   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.8668   -3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    1.1885   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.0211   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -0.9703   -3.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.3989   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -0.5410   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -2.4533   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -3.1544   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -4.1301    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318   -3.7946    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -2.4054    5.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -0.7108    6.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.8028    6.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.9781    3.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    0.1999    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 19 20  2  0  0  0  0
 25 26  1  0  0  0  0
 16 17  1  0  0  0  0
 26 28  2  0  0  0  0
 13 14  1  0  0  0  0
 21 19  1  0  0  0  0
 12 11  1  0  0  0  0
 28 21  1  0  0  0  0
 11 10  1  0  0  0  0
 18 30  1  0  0  0  0
 10  8  2  0  0  0  0
 30 12  2  0  0  0  0
  8  7  1  0  0  0  0
 28 29  1  0  0  0  0
  7  6  1  0  0  0  0
 13 15  2  0  0  0  0
  6  4  1  0  0  0  0
 21 22  2  0  0  0  0
  4  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  2  3  0  0  0
 16 18  2  0  0  0  0
  2  3  1  0  0  0  0
 13 12  1  0  0  0  0
  8  9  1  0  0  0  0
 29 30  1  0  0  0  0
  4  5  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 15 49  1  0  0  0  0
 23 51  1  0  0  0  0
 27 54  1  0  0  0  0
 17 50  1  0  0  0  0
 14 48  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 10 45  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  4 36  1  1  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
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  5 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C3=C(O[H])C([H])=C([H])C(O[H])=C3OC2=C1C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O7/c1-11(2)14(24)7-5-12(3)4-6-13-17(27)10-18(28)20-21(29)19-15(25)8-9-16(26)23(19)30-22(13)20/h4,8-10,14,24-28H,1,5-7H2,2-3H3/b12-4+/t14-/m1/s1

> <INCHI_KEY>
KMODIHMAXVBYHP-NQADCFBISA-N

> <FORMULA>
C23H24O7

> <MOLECULAR_WEIGHT>
412.438

> <EXACT_MASS>
412.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.93167471631932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,5,8-tetrahydroxy-4-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
5.260782811333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.277844392054213

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.290044448855607

> <JCHEM_PKA_STRONGEST_BASIC>
-1.441516102071494

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
113.22829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5,8-tetrahydroxy-4-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.1516    4.6248   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    3.6774   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    3.9191    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    2.3211   -0.6650 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0611    1.3610   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    2.1230   -2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    0.9411   -2.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.4066   -2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -0.9826   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.0245   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -2.3287   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -2.4508    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -3.1383    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -3.6957   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -3.2608    2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -2.6909    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -2.8534    4.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.9938    3.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -1.4020    4.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -1.4764    5.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -0.7338    4.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -0.2082    5.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -0.2652    6.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    0.4023    5.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.4989    4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -0.0090    2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    0.1412    1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -0.6420    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -1.1552    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.8594    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    5.5756   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    4.4919   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    3.8357    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    4.9157    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    3.1865    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    2.1329   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    1.6633   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    1.9826   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    3.0172   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.8668   -3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    1.1885   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.0211   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -0.9703   -3.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.3989   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -0.5410   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -2.4533   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -3.1544   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -4.1301    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318   -3.7946    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -2.4054    5.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -0.7108    6.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.8028    6.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.9781    3.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    0.1999    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0
 18 19  1  0
 22 23  1  0
 24 25  2  0
 26 27  1  0
 19 20  2  0
 25 26  1  0
 16 17  1  0
 26 28  2  0
 13 14  1  0
 21 19  1  0
 12 11  1  0
 28 21  1  0
 11 10  1  0
 18 30  1  0
 10  8  2  0
 30 12  2  0
  8  7  1  0
 28 29  1  0
  7  6  1  0
 13 15  2  0
  6  4  1  0
 21 22  2  0
  4  2  1  0
 15 16  1  0
  2  1  2  3
 16 18  2  0
  2  3  1  0
 13 12  1  0
  8  9  1  0
 29 30  1  0
  4  5  1  0
 24 52  1  0
 25 53  1  0
 15 49  1  0
 23 51  1  0
 27 54  1  0
 17 50  1  0
 14 48  1  0
 11 46  1  0
 11 47  1  0
 10 45  1  0
  7 40  1  0
  7 41  1  0
  6 38  1  0
  6 39  1  0
  4 36  1  1
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
  5 37  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.152   4.625  -1.007  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.633   3.677  -0.205  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.519   3.919   1.280  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.128   2.321  -0.665  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.061   1.361  -0.162  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.029   2.123  -2.184  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.937   0.941  -2.568  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.535  -0.407  -2.008  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.747  -0.983  -2.547  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.323  -1.024  -1.105  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.040  -2.329  -0.408  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.772  -2.451   0.916  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.996  -3.138   0.994  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.517  -3.696  -0.141  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.688  -3.261   2.197  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.159  -2.691   3.348  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.883  -2.853   4.499  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.949  -1.994   3.297  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.364  -1.402   4.505  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.937  -1.476   5.590  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.068  -0.734   4.381  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.598  -0.208   5.495  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.088  -0.265   6.764  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.840   0.402   5.347  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.414   0.499   4.081  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.736  -0.009   2.975  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.330   0.141   1.755  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.499  -0.642   3.113  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.080  -1.155   1.978  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.259  -1.859   2.089  0.00  0.00           C+0
HETATM   31  H   UNK     0       1.494   5.576  -0.607  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.263   4.492  -2.077  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.526   3.836   1.598  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.873   4.916   1.565  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.112   3.187   1.836  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.840   2.133  -0.184  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.937   1.663  -0.469  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.955   1.983  -2.649  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.479   3.017  -2.633  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.972   0.867  -3.663  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.962   1.188  -2.262  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.907  -2.021  -2.244  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.733  -0.970  -3.642  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.607  -0.399  -2.207  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.256  -0.541  -0.816  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.033  -2.453  -0.222  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.324  -3.154  -1.071  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.360  -4.130   0.073  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.632  -3.795   2.258  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.400  -2.405   5.229  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.787  -0.711   6.722  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.358   0.803   6.215  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.381   0.978   3.953  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.609   0.200   1.085  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   33   34   35                                             
CONECT    4    6    2    5   36                                             
CONECT    5    4   37                                                       
CONECT    6    7    4   38   39                                             
CONECT    7    8    6   40   41                                             
CONECT    8   10    7    9                                                  
CONECT    9    8   42   43   44                                             
CONECT   10   11    8   45                                                  
CONECT   11   12   10   46   47                                             
CONECT   12   11   30   13                                                  
CONECT   13   14   15   12                                                  
CONECT   14   13   48                                                       
CONECT   15   13   16   49                                                  
CONECT   16   17   15   18                                                  
CONECT   17   16   50                                                       
CONECT   18   19   30   16                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   28   22                                                  
CONECT   22   24   23   21                                                  
CONECT   23   22   51                                                       
CONECT   24   22   25   52                                                  
CONECT   25   24   26   53                                                  
CONECT   26   27   25   28                                                  
CONECT   27   26   54                                                       
CONECT   28   26   21   29                                                  
CONECT   29   28   30                                                       
CONECT   30   18   12   29                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   27                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
    1.1516    4.6248   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    3.6774   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    3.9191    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    2.3211   -0.6650 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0611    1.3610   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    2.1230   -2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    0.9411   -2.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.4066   -2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -0.9826   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.0245   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -2.3287   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -2.4508    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -3.1383    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -3.6957   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -3.2608    2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -2.6909    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -2.8534    4.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.9938    3.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -1.4020    4.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -1.4764    5.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -0.7338    4.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -0.2082    5.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -0.2652    6.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    0.4023    5.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.4989    4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -0.0090    2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    0.1412    1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -0.6420    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -1.1552    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.8594    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    5.5756   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    4.4919   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    3.8357    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    4.9157    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    3.1865    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    2.1329   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    1.6633   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    1.9826   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    3.0172   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.8668   -3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    1.1885   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.0211   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -0.9703   -3.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.3989   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -0.5410   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -2.4533   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -3.1544   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -4.1301    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318   -3.7946    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -2.4054    5.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -0.7108    6.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.8028    6.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.9781    3.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    0.1999    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0
 18 19  1  0
 22 23  1  0
 24 25  2  0
 26 27  1  0
 19 20  2  0
 25 26  1  0
 16 17  1  0
 26 28  2  0
 13 14  1  0
 21 19  1  0
 12 11  1  0
 28 21  1  0
 11 10  1  0
 18 30  1  0
 10  8  2  0
 30 12  2  0
  8  7  1  0
 28 29  1  0
  7  6  1  0
 13 15  2  0
  6  4  1  0
 21 22  2  0
  4  2  1  0
 15 16  1  0
  2  1  2  3
 16 18  2  0
  2  3  1  0
 13 12  1  0
  8  9  1  0
 29 30  1  0
  4  5  1  0
 24 52  1  0
 25 53  1  0
 15 49  1  0
 23 51  1  0
 27 54  1  0
 17 50  1  0
 14 48  1  0
 11 46  1  0
 11 47  1  0
 10 45  1  0
  7 40  1  0
  7 41  1  0
  6 38  1  0
  6 39  1  0
  4 36  1  1
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
  5 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₇

Average Mass

412.4380 Da

Monoisotopic Mass

412.15220 Da

IUPAC Name

1,3,5,8-tetrahydroxy-4-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-9H-xanthen-9-one

Traditional Name

1,3,5,8-tetrahydroxy-4-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]xanthen-9-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C3=C(O[H])C([H])=C([H])C(O[H])=C3OC2=C1C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H24O7/c1-11(2)14(24)7-5-12(3)4-6-13-17(27)10-18(28)20-21(29)19-15(25)8-9-16(26)23(19)30-22(13)20/h4,8-10,14,24-28H,1,5-7H2,2-3H3/b12-4+/t14-/m1/s1

InChI Key

KMODIHMAXVBYHP-NQADCFBISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-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
Garcinia hombroniana	JEOL database	Klaiklay, S., et al, Phytochemistry 85, 161 (2013)
Garcinia nujiangensis (nom. inval.)	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-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

4-prenylated xanthones

Alternative Parents

Substituents

4-prenylated xanthone
Chromone
Fatty alcohol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Fatty acyl
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Oxacycle
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.45	ALOGPS
logP	5.26	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.29	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.23 m³·mol⁻¹	ChemAxon
Polarizability	42.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71546260

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Klaiklay, S., et al. (2013). Klaiklay, S., et al, Phytochemistry 85, 161 (2013) . Phytochem..

Showing NP-Card for garcihombronone B (NP0041961)

MOL for NP0041961 (garcihombronone B)

3D MOL for NP0041961 (garcihombronone B)

3D SDF for NP0041961 (garcihombronone B)

3D-SDF for NP0041961 (garcihombronone B)

PDB for NP0041961 (garcihombronone B)

3D PDB for NP0041961 (garcihombronone B)

SMILES for NP0041961 (garcihombronone B)

INCHI for NP0041961 (garcihombronone B)

Structure for NP0041961 (garcihombronone B)

3D Structure for NP0041961 (garcihombronone B)