NP-MRD: Showing NP-Card for Dulcisxanthone A (NP0074239)

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Record Information

Version

2.0

Created at

2022-04-28 19:24:02 UTC

Updated at

2022-04-28 19:24:02 UTC

NP-MRD ID

NP0074239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dulcisxanthone A

Description

4-{5,7-Dihydroxy-4-oxo-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-3-yl}phenyl acetate belongs to the class of organic compounds known as isoflavonoid c-glycosides. These are c-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Dulcisxanthone A is found in Garcinia dulcis . 4-{5,7-Dihydroxy-4-oxo-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-3-yl}phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272007392D          

 62 66  0  0  0  0            999 V2000
 2496.6178 2505.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9033 2505.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2494.4744 2503.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2494.4744 2503.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.1888 2502.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.1888 2501.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.4744 2501.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9033 2501.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6178 2501.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3322 2501.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7612 2500.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2503.7625 2502.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0466 2505.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2502.3335 2502.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2503.0479 2503.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3335 2504.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6178 2504.3855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2495.9033 2503.9730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2495.9033 2503.1480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 2498.0466 2499.4355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 2496.6178 2499.4355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 2505.1914 2502.7355    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
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  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
 24 25  1  0  0  0  0
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 25 27  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 32  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 31  1  0  0  0  0
 32 29  1  0  0  0  0
 34 28  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0074239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C2=C(O)C=C3OC=C(C(=O)C3=C2O)C2=CC=C(OC(C)=O)C=C2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H44O21/c1-16-34(56-18(3)43)37(58-20(5)45)40(61-23(8)48)41(54-16)53-15-29-35(57-19(4)44)38(59-21(6)46)39(60-22(7)47)36(62-29)30-27(49)13-28-31(33(30)51)32(50)26(14-52-28)24-9-11-25(12-10-24)55-17(2)42/h9-14,16,29,34-41,49,51H,15H2,1-8H3/t16-,29+,34-,35+,36-,37+,38-,39-,40+,41+/m0/s1

> <INCHI_KEY>
SNMFBSRSMMXRII-LSWVGQPASA-N

> <FORMULA>
C41H44O21

> <MOLECULAR_WEIGHT>
872.782

> <EXACT_MASS>
872.237508437

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
85.58150489796272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{5,7-dihydroxy-4-oxo-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-3-yl}phenyl acetate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.1532045636666663

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.724742120949793

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.109325791214893

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8333665674263036

> <JCHEM_POLAR_SURFACE_AREA>
278.54999999999995

> <JCHEM_REFRACTIVITY>
199.73129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5,7-dihydroxy-4-oxo-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]chromen-3-yl}phenyl acetate

> <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                                  
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HETATM    3  C   UNK     0    4659.0194678.703   0.000  0.00  0.00           C+0
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HETATM   39  C   UNK     0    4672.3564672.543   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    4672.3564674.083   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    4671.0234674.853   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    4660.3534674.853   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    4659.0194674.083   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    4659.0194672.543   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    4660.3534671.773   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0    4661.6874672.543   0.000  0.00  0.00           O+0
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HETATM   49  C   UNK     0    4663.0204667.153   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    4663.0204665.613   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    4661.6874664.843   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    4660.3534665.613   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0    4660.3534667.153   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0    4667.0214677.163   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0    4665.6884676.393   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    4665.6884674.853   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    4667.0214674.083   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    4668.3554674.853   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    4668.3554676.393   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    4675.0244672.543   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0    4675.0244674.083   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0    4676.3574671.773   0.000  0.00  0.00           C+0
CONECT    1    2   42                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6   43                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9   10   44                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   14   45                                                       
CONECT   14   13   48                                                       
CONECT   15   16   49                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   20   50                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   52                                                            
CONECT   24   25   51                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   34                                                            
CONECT   29   32                                                            
CONECT   30   57                                                            
CONECT   31   39   60                                                       
CONECT   32   33   35   29                                                  
CONECT   33   32   34   47                                                  
CONECT   34   33   28   56                                                  
CONECT   35   32   55                                                       
CONECT   36   37   41   58                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   31                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   43   47    1                                                  
CONECT   43   42   44    5                                                  
CONECT   44   43   45    9                                                  
CONECT   45   44   46   13                                                  
CONECT   46   45   47                                                       
CONECT   47   42   46   33                                                  
CONECT   48   49   53   14                                                  
CONECT   49   48   50   15                                                  
CONECT   50   49   51   19                                                  
CONECT   51   50   52   24                                                  
CONECT   52   51   53   23                                                  
CONECT   53   48   52                                                       
CONECT   54   55   59                                                       
CONECT   55   56   54   35                                                  
CONECT   56   55   57   34                                                  
CONECT   57   56   58   30                                                  
CONECT   58   57   59   36                                                  
CONECT   59   58   54                                                       
CONECT   60   31   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

View in JSmol

Synonyms

Value	Source
4-{5,7-dihydroxy-4-oxo-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-3-yl}phenyl acetic acid	Generator

Chemical Formula

C₄₁H₄₄O₂₁

Average Mass

872.7820 Da

Monoisotopic Mass

872.23751 Da

IUPAC Name

4-{5,7-dihydroxy-4-oxo-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-3-yl}phenyl acetate

Traditional Name

4-{5,7-dihydroxy-4-oxo-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]chromen-3-yl}phenyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C2=C(O)C=C3OC=C(C(=O)C3=C2O)C2=CC=C(OC(C)=O)C=C2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C41H44O21/c1-16-34(56-18(3)43)37(58-20(5)45)40(61-23(8)48)41(54-16)53-15-29-35(57-19(4)44)38(59-21(6)46)39(60-22(7)47)36(62-29)30-27(49)13-28-31(33(30)51)32(50)26(14-52-28)24-9-11-25(12-10-24)55-17(2)42/h9-14,16,29,34-41,49,51H,15H2,1-8H3/t16-,29+,34-,35+,36-,37+,38-,39-,40+,41+/m0/s1

InChI Key

SNMFBSRSMMXRII-LSWVGQPASA-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

Species Name	Source	Reference
Garcinia dulcis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid c-glycosides. These are c-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid C-glycosides

Direct Parent

Isoflavonoid C-glycosides

Alternative Parents

Substituents

Isoflavonoid-6-c-glycoside
Isoflavonoid c-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
C-glycosyl compound
1-benzopyran
Phenol ester
Benzopyran
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Acetal
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.98	ALOGPS
logP	2.15	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.11	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	278.55 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	199.73 m³·mol⁻¹	ChemAxon
Polarizability	85.58 Å³	ChemAxon
Number of Rings	5	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dulcisxanthone A (NP0074239)

MOL for NP0074239 (Dulcisxanthone A)

3D MOL for NP0074239 (Dulcisxanthone A)

3D SDF for NP0074239 (Dulcisxanthone A)

3D-SDF for NP0074239 (Dulcisxanthone A)

PDB for NP0074239 (Dulcisxanthone A)

3D PDB for NP0074239 (Dulcisxanthone A)

SMILES for NP0074239 (Dulcisxanthone A)

INCHI for NP0074239 (Dulcisxanthone A)

Structure for NP0074239 (Dulcisxanthone A)

3D Structure for NP0074239 (Dulcisxanthone A)