NP-MRD: Showing NP-Card for 7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one (NP0328148)

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Record Information

Version

1.0

Created at

2022-09-12 11:21:37 UTC

Updated at

2022-09-12 11:21:37 UTC

NP-MRD ID

NP0328148

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one

Description

Cochinxantone F belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. 7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one is found in Cratoxylum cochinchinense. It was first documented in 2022 (PMID: 36130709). Based on a literature review a significant number of articles have been published on Cochinxantone F (PMID: 36130261) (PMID: 36130592) (PMID: 36130585) (PMID: 36130517) (PMID: 36130480) (PMID: 36130460).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213212D          

 29 31  0  0  0  0            999 V2000
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 13 29  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -8.6608   -0.2647   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3675   -0.0147   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9228    1.3400   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092   -1.0551   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8550   -2.1788   -1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528   -0.8449   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -1.4293    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -1.2583    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.7878    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -0.6379   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -0.4992   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    0.8628   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    1.2100   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    2.5184   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    2.8707   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    1.8427   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    2.1648   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431    1.2302    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1698    1.5952    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1688    0.6642    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5231    1.0161    0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676   -0.6712    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -1.0835    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757   -2.4214    0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5453   -0.1241    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131   -0.4737   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -1.6831   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    0.5337   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    0.2203   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3500    0.5158   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0704   -1.2263   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5634    1.3692    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1646    1.6752   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7628    2.0624   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444   -1.4206   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    0.2039   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -2.5095    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -0.8690    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -1.0131    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -2.2163    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -2.6038    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -0.2314   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -0.9439   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -1.0716    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    3.2967   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    3.8993   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129    2.6688    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741    2.0146    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196   -1.4347    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -3.0004    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.8071   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  4  1  0
  4  5  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 13  1  0
 28 16  1  0
 25 18  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
  7 37  1  0
  7 38  1  0
  6 35  1  0
  6 36  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  1 30  1  0
  1 31  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 29 51  1  0
M  END


  Mrv1652309122213212D          

 29 31  0  0  0  0            999 V2000
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328148

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC(=O)C(C)=C)=C/COC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O6/c1-13(2)18(25)6-4-14(3)8-9-28-16-5-7-20-17(12-16)23(27)22-19(26)10-15(24)11-21(22)29-20/h5,7-8,10-12,24,26H,1,4,6,9H2,2-3H3/b14-8+

> <INCHI_KEY>
GNSGBXMTBSIMHX-RIYZIHGNSA-N

> <FORMULA>
C23H22O6

> <MOLECULAR_WEIGHT>
394.423

> <EXACT_MASS>
394.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.58080183885546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2E)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxy-9H-xanthen-9-one

> <JCHEM_LOGP>
5.2564489850000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.14763165975264

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.547875109419432

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6824846287821225

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
109.78279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      29.341  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      26.674  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      24.006  -9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   16   29                                                  
CONECT   29   28   13                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₆

Average Mass

394.4230 Da

Monoisotopic Mass

394.14164 Da

IUPAC Name

7-{[(2E)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxy-9H-xanthen-9-one

Traditional Name

7-{[(2E)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one

CAS Registry Number

Not Available

SMILES

C\C(CCC(=O)C(C)=C)=C/COC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1

InChI Identifier

InChI=1S/C23H22O6/c1-13(2)18(25)6-4-14(3)8-9-28-16-5-7-20-17(12-16)23(27)22-19(26)10-15(24)11-21(22)29-20/h5,7-8,10-12,24,26H,1,4,6,9H2,2-3H3/b14-8+

InChI Key

GNSGBXMTBSIMHX-RIYZIHGNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cratoxylum cochinchinense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Pyran
Benzenoid
Alpha-branched alpha,beta-unsaturated-ketone
Vinylogous acid
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Heteroaromatic compound
Ketone
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	5.26	ChemAxon
pKa (Strongest Acidic)	7.55	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.78 m³·mol⁻¹	ChemAxon
Polarizability	42.58 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

102288096

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Slowing K, Gomez F, Delgado M, Fernandez de la Rosa R, Hernandez-Martin N, Pozo MA, Garcia-Garcia L: PET Imaging and Neurohistochemistry Reveal that Curcumin Attenuates Brain Hypometabolism and Hippocampal Damage induced by Status Epilepticus in Rats. Planta Med. 2022 Sep 21. doi: 10.1055/a-1948-4378. [PubMed:36130709 ]
Vranic M, Perochon A, Benbow H, Doohan FM: Comprehensive analysis of pathogen-responsive wheat NAC transcription factors: new candidates for crop improvement. G3 (Bethesda). 2022 Sep 21. pii: 6709347. doi: 10.1093/g3journal/jkac247. [PubMed:36130261 ]
Ye L, Wang X, McFarland A, Madsen JJ: (19)F NMR: A promising tool for dynamic conformational studies of G protein-coupled receptors. Structure. 2022 Sep 7. pii: S0969-2126(22)00351-3. doi: 10.1016/j.str.2022.08.007. [PubMed:36130592 ]
Terheyden JH, Finger RP, Wicharz F, Herrmann P, Holz FG, Tufail A, Muller PL: Properties of patient-reported outcome measures in recessive Stargardt disease. Ophthalmologica. 2022 Sep 21. pii: 000527093. doi: 10.1159/000527093. [PubMed:36130585 ]
Rush SA, Brar G, Hsieh CL, Chautard E, Rainho-Tomko JN, Slade CD, Bricault CA, Kume A, Kearns J, Groppo R, Mundle ST, Zhang L, Casimiro D, Fu TM, DiNapoli JM, McLellan JS: Characterization of prefusion-F-specific antibodies elicited by natural infection with human metapneumovirus. Cell Rep. 2022 Sep 20;40(12):111399. doi: 10.1016/j.celrep.2022.111399. [PubMed:36130517 ]
Richard G, Blondin DP, Syed SA, Rossi L, Fontes ME, Fortin M, Phoenix S, Frisch F, Dubreuil S, Guerin B, Turcotte EE, Lepage M, Surette MG, Schertzer JD, Steinberg GR, Morrison KM, Carpentier AC: High-fructose feeding suppresses cold-stimulated brown adipose tissue glucose uptake independently of changes in thermogenesis and the gut microbiome. Cell Rep Med. 2022 Sep 20;3(9):100742. doi: 10.1016/j.xcrm.2022.100742. [PubMed:36130480 ]
Fountain J, Brookes V, Kirkeby C, Manyweathers J, Maru Y, Hernandez-Jover M: One size does not fit all: Exploring the economic and non-economic outcomes of on-farm biosecurity for bovine viral diarrhoea virus in Australian beef production. Prev Vet Med. 2022 Nov;208:105758. doi: 10.1016/j.prevetmed.2022.105758. Epub 2022 Sep 13. [PubMed:36130460 ]
Chen G, Tang C, Tan J, Zhu Z, Guo S, Zhou J, Peng X: Multi-residue determination of bisphenol analogues in organism tissues by ultra-high performance liquid chromatography-tandem mass spectrometry. J Chromatogr A. 2022 Oct 25;1682:463489. doi: 10.1016/j.chroma.2022.463489. Epub 2022 Sep 7. [PubMed:36130425 ]
Wang A, Duan S, Hu Y, Ding X, Xu FJ: Fluorination of Polyethylenimines for Augmentation of Antibacterial Potency via Structural Damage and Potential Dissipation of Bacterial Membranes. ACS Appl Mater Interfaces. 2022 Oct 5;14(39):44173-44182. doi: 10.1021/acsami.2c12692. Epub 2022 Sep 21. [PubMed:36130111 ]
Vidal JM, Fonseca A, Ruiz P, Sepulveda D, Carrasco C, Scilipoti S, Barros J, Valenzuela A, Saavedra R, Ruiz-Tagle N, Urrutia H: Genomic features of Pseudomonas sp. RGM2144 correlates with increased survival of rainbow trout infected by Flavobacterium psychrophilum. J Fish Dis. 2022 Sep 21. doi: 10.1111/jfd.13713. [PubMed:36130050 ]
LOTUS database [Link]

Showing NP-Card for 7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one (NP0328148)

MOL for NP0328148 (7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one)

3D MOL for NP0328148 (7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one)

3D SDF for NP0328148 (7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one)

3D-SDF for NP0328148 (7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one)

PDB for NP0328148 (7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one)

3D PDB for NP0328148 (7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one)

SMILES for NP0328148 (7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one)

INCHI for NP0328148 (7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one)

Structure for NP0328148 (7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one)

3D Structure for NP0328148 (7-{[(2e)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-1,3-dihydroxyxanthen-9-one)