NP-MRD: Showing NP-Card for Cratoxylone (NP0074233)

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Record Information

Version

2.0

Created at

2022-04-28 19:23:49 UTC

Updated at

2024-11-01 00:17:08 UTC

NP-MRD ID

NP0074233

Natural Product DOI

https://doi.org/10.57994/2279

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cratoxylone

Description

Cratoxylone 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. Cratoxylone is found in Cratoxylum cochinchinense , Garcinia dulcis and Pentadesma butyracea. Cratoxylone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272007452D          

 31 33  0  0  0  0            999 V2000
 2502.8105 2500.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5247 2499.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5247 2499.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8105 2498.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2367 2498.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3823 2500.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9520 2500.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5259 2502.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5259 2501.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8118 2501.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0977 2501.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3837 2501.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6843 2500.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5089 2500.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2407 2501.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.9569 2501.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2407 2502.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8112 2501.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5257 2501.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5257 2502.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8112 2502.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9534 2501.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9534 2502.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2388 2502.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2388 2501.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3823 2501.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0969 2501.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0969 2502.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3823 2502.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6677 2502.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6677 2501.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 22  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
  1 18  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 22  7  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 30 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26  6  2  0  0  0  0
 21 28  1  0  0  0  0
 27 18  1  0  0  0  0
 22 31  2  0  0  0  0
 30 23  2  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.7817    2.1464   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3924    1.0881   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    1.3145    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    1.9686    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    2.4185    2.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    2.1577    2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8837   -0.2602   -1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6356    0.6223   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.0280   -1.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    1.0455    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    0.8322   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    0.1102   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -1.3237   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133   -1.9572   -1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6618   -3.4175   -1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5993   -2.8765   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211    0.2977    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -0.0841   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065   -1.0470    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -2.4348    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   -0.5706   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    0.5184   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    0.3923   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -1.9077   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1424   -3.7618   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3 26  2  0
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 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
  6 36  1  0
  5 35  1  0
M  END


  Mrv1652309272007452D          

 31 33  0  0  0  0            999 V2000
 2502.8105 2500.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5247 2499.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5247 2499.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8105 2498.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2367 2498.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3823 2500.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9520 2500.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5259 2502.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5259 2501.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8118 2501.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0977 2501.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3837 2501.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6843 2500.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5089 2500.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2407 2501.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.9569 2501.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2407 2502.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8112 2501.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5257 2501.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5257 2502.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8112 2502.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9534 2501.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9534 2502.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2388 2502.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2388 2501.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3823 2501.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0969 2501.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0969 2502.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3823 2502.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6677 2502.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6677 2501.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 22  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
  1 18  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 22  7  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 30 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26  6  2  0  0  0  0
 21 28  1  0  0  0  0
 27 18  1  0  0  0  0
 22 31  2  0  0  0  0
 30 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0074233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(CC=C(C)C)C2=C(OC3=CC(O)=C(CCC(C)(C)O)C(O)=C3C2=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O7/c1-12(2)6-7-14-19-17(11-16(26)23(14)30-5)31-18-10-15(25)13(8-9-24(3,4)29)21(27)20(18)22(19)28/h6,10-11,25-27,29H,7-9H2,1-5H3

> <INCHI_KEY>
JSXIWUDODLMCGG-UHFFFAOYSA-N

> <FORMULA>
C24H28O7

> <MOLECULAR_WEIGHT>
428.481

> <EXACT_MASS>
428.183503242

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.50811806960881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6-trihydroxy-2-(3-hydroxy-3-methylbutyl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.9328717846666645

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.135900052003658

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.539573145675252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6304632069213802

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
118.69389999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6-trihydroxy-2-(3-hydroxy-3-methylbutyl)-7-methoxy-8-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    4671.9134667.148   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4673.2464666.377   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4673.2464664.837   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4671.9134664.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4674.5754664.070   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    4669.2474667.148   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    4666.5774667.148   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    4663.9154671.766   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    4663.9154668.687   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4662.5824669.455   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4661.2494668.687   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4659.9164669.455   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4660.4774667.355   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4662.0174667.355   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4674.5834668.687   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    4675.9194669.459   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    4674.5834671.766   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    4671.9144668.685   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4673.2484669.455   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    4673.2484670.996   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4671.9144671.766   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4666.5804668.685   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4666.5804671.766   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4665.2464670.996   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    4665.2464669.455   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    4669.2474668.686   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4670.5814669.456   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4670.5814670.996   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    4669.2474671.766   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0    4667.9134670.996   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    4667.9134669.456   0.000  0.00  0.00           C+0
CONECT    1    2   18                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6   26                                                            
CONECT    7   22                                                            
CONECT    8   24                                                            
CONECT    9   10   25                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   16   19                                                       
CONECT   16   15                                                            
CONECT   17   20                                                            
CONECT   18   19    1   27                                                  
CONECT   19   18   20   15                                                  
CONECT   20   19   21   17                                                  
CONECT   21   20   28                                                       
CONECT   22   25    7   31                                                  
CONECT   23   24   30                                                       
CONECT   24   23   25    8                                                  
CONECT   25   24   22    9                                                  
CONECT   26   27   31    6                                                  
CONECT   27   26   28   18                                                  
CONECT   28   27   29   21                                                  
CONECT   29   28   30                                                       
CONECT   30   31   29   23                                                  
CONECT   31   26   30   22                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈O₇

Average Mass

428.4810 Da

Monoisotopic Mass

428.18350 Da

IUPAC Name

1,3,6-trihydroxy-2-(3-hydroxy-3-methylbutyl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1,3,6-trihydroxy-2-(3-hydroxy-3-methylbutyl)-7-methoxy-8-(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

Not Available

SMILES

COC1=C(CC=C(C)C)C2=C(OC3=CC(O)=C(CCC(C)(C)O)C(O)=C3C2=O)C=C1O

InChI Identifier

InChI=1S/C24H28O7/c1-12(2)6-7-14-19-17(11-16(26)23(14)30-5)31-18-10-15(25)13(8-9-24(3,4)29)21(27)20(18)22(19)28/h6,10-11,25-27,29H,7-9H2,1-5H3

InChI Key

JSXIWUDODLMCGG-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C3D6O, experimental)	severine.derbre@univ-angers.fr	SONAS, University of Angers	MEUNIER \| BREARD \| DERBRE	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C3D6O, experimental)	severine.derbre@univ-angers.fr	SONAS, University of Angers	MEUNIER \| BREARD \| DERBRE	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C3D6O, experimental)	severine.derbre@univ-angers.fr	SONAS, University of Angers	MEUNIER \| BREARD \| DERBRE	2024-05-03	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cratoxylum cochinchinense	Plant	KNApSAcK
Garcinia dulcis	Plant	KNApSAcK
Garcinia parvifolia		Not Available
Pentadesma butyracea	LOTUS Database	35616633

Chemical Taxonomy

Description

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
2-prenylated xanthone
Chromone
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Oxacycle
Ether
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	3.79	ALOGPS
logP	4.93	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.69 m³·mol⁻¹	ChemAxon
Polarizability	46.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

102004659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cratoxylone (NP0074233)

MOL for NP0074233 (Cratoxylone)

3D MOL for NP0074233 (Cratoxylone)

3D SDF for NP0074233 (Cratoxylone)

3D-SDF for NP0074233 (Cratoxylone)

PDB for NP0074233 (Cratoxylone)

3D PDB for NP0074233 (Cratoxylone)

SMILES for NP0074233 (Cratoxylone)

INCHI for NP0074233 (Cratoxylone)

Structure for NP0074233 (Cratoxylone)

3D Structure for NP0074233 (Cratoxylone)