NP-MRD: Showing NP-Card for (-)-Phomoxanthone B (NP0076967)

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Record Information

Version

2.0

Created at

2022-04-28 22:08:54 UTC

Updated at

2022-04-28 22:08:54 UTC

NP-MRD ID

NP0076967

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Phomoxanthone B

Description

Phomoxanthone B 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. Phomoxanthone B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (-)-Phomoxanthone B was first documented in 2021 (PMID: 33238849). Based on a literature review very few articles have been published on phomoxanthone B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200082D          

 54 59  0  0  1  0            999 V2000
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   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 21 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 32 77  1  1
 35 78  1  0
 35 79  1  0
 35 80  1  0
 30 73  1  6
 31 74  1  0
 31 75  1  0
 31 76  1  0
 29 71  1  0
 29 72  1  0
 28 70  1  0
M  END


  Mrv1652304292200082D          

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    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   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
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -3.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 22 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 20 34  1  0  0  0  0
 30 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 29 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 28 44  1  1  0  0  0
 26 45  1  0  0  0  0
 21 46  1  0  0  0  0
 16 47  1  0  0  0  0
  5 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  3 53  1  0  0  0  0
  1 54  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0076967

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC(O)=C2C(=O)C3=C(O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)C=CC(=C3O)C1=CC=C(O)C2=C1O[C@]1(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H38O16/c1-15-11-25(45)30-33(48)28-26(53-37(30,13-49-17(3)39)35(15)51-19(5)41)10-8-21(31(28)46)22-7-9-23(43)27-32(47)29-24(44)12-16(2)36(52-20(6)42)38(29,54-34(22)27)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1

> <INCHI_KEY>
RAKGKFLUJPUROQ-ACMZUNAXSA-N

> <FORMULA>
C38H38O16

> <MOLECULAR_WEIGHT>
750.706

> <EXACT_MASS>
750.215985144

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
72.80781994737183

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5R,5'R,6R,6'R,10aR,10'aR)-5,5'-bis(acetyloxy)-10a-[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,4'-bixanthene]-10'a-yl]methyl acetate

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.775069646000002

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.253073381421538

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4057746913921045

> <JCHEM_PKA_STRONGEST_BASIC>
-4.691466323923192

> <JCHEM_POLAR_SURFACE_AREA>
238.71999999999997

> <JCHEM_REFRACTIVITY>
184.2812000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5R,5'R,6R,6'R,10aR,10'aR)-5,5'-bis(acetyloxy)-10a-[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,4'-bixanthene]-10'a-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.199  -6.321   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2    6   54                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   11   48                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    4   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17   47                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19   21   34                                                  
CONECT   21   20   22   46                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   44                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   25   31   35                                             
CONECT   31   30   32                                                       
CONECT   32   31   22   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   20                                                       
CONECT   35   30   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   29   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   28                                                            
CONECT   45   26                                                            
CONECT   46   21                                                            
CONECT   47   16                                                            
CONECT   48    5   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    3                                                            
CONECT   54    1                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
Rel-[(5R,5'r,6R,6'r,10ar,10a'r)-5,5'-diacetoxy-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',6,6',7,7',9,9'-octahydro-10ah,10a'h-2,4'-bixanthene-10a,10a'-diyl]bis(methylene) diacetate	ChEBI
Rel-[(5R,5'r,6R,6'r,10ar,10a'r)-5,5'-diacetoxy-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',6,6',7,7',9,9'-octahydro-10ah,10a'h-2,4'-bixanthene-10a,10a'-diyl]bis(methylene) diacetic acid	Generator

Chemical Formula

C₃₈H₃₈O₁₆

Average Mass

750.7060 Da

Monoisotopic Mass

750.21599 Da

IUPAC Name

[(5R,5'R,6R,6'R,10aR,10'aR)-5,5'-bis(acetyloxy)-10a-[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,4'-bixanthene]-10'a-yl]methyl acetate

Traditional Name

[(5R,5'R,6R,6'R,10aR,10'aR)-5,5'-bis(acetyloxy)-10a-[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,4'-bixanthene]-10'a-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC(O)=C2C(=O)C3=C(O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)C=CC(=C3O)C1=CC=C(O)C2=C1O[C@]1(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(O)=C1C2=O

InChI Identifier

InChI=1S/C38H38O16/c1-15-11-25(45)30-33(48)28-26(53-37(30,13-49-17(3)39)35(15)51-19(5)41)10-8-21(31(28)46)22-7-9-23(43)27-32(47)29-24(44)12-16(2)36(52-20(6)42)38(29,54-34(22)27)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1

InChI Key

RAKGKFLUJPUROQ-ACMZUNAXSA-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, 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

Not Available

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
Tetracarboxylic acid or derivatives
Chromone
Aryl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ketone
Ether
Enol
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenols (CHEBI:66750 )
acetate ester (CHEBI:66750 )
xanthones (CHEBI:66750 )
biaryl (CHEBI:66750 )

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	2.83	ALOGPS
logP	2.78	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.41	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	238.72 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	184.28 m³·mol⁻¹	ChemAxon
Polarizability	72.81 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00033754

Chemspider ID

10213923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phomoxanthone B

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

66750

Good Scents ID

Not Available

References

General References

Chen C, Zhao Z, Dong Q, Gao X, Xu H, Yang R, Qin J, Luo D: Anti-Tumor Activity and Underlying Mechanism of Phomoxanthone B in MCF7 Cells. Anticancer Agents Med Chem. 2021;21(14):1825-1834. doi: 10.2174/1871520620999201124215511. [PubMed:33238849 ]

Showing NP-Card for (-)-Phomoxanthone B (NP0076967)

MOL for NP0076967 ((-)-Phomoxanthone B)

3D MOL for NP0076967 ((-)-Phomoxanthone B)

3D SDF for NP0076967 ((-)-Phomoxanthone B)

3D-SDF for NP0076967 ((-)-Phomoxanthone B)

PDB for NP0076967 ((-)-Phomoxanthone B)

3D PDB for NP0076967 ((-)-Phomoxanthone B)

SMILES for NP0076967 ((-)-Phomoxanthone B)

INCHI for NP0076967 ((-)-Phomoxanthone B)

Structure for NP0076967 ((-)-Phomoxanthone B)

3D Structure for NP0076967 ((-)-Phomoxanthone B)