NP-MRD: Showing NP-Card for balanophotannin D (NP0033704)

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Record Information

Version

2.0

Created at

2021-06-20 17:38:52 UTC

Updated at

2021-06-30 00:03:39 UTC

NP-MRD ID

NP0033704

Secondary Accession Numbers

None

Natural Product Identification

Common Name

balanophotannin D

Provided By

JEOL Database JEOL Logo

Description

BALANOPHOTANNIN D belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. balanophotannin D is found in Balanophora japonica. balanophotannin D was first documented in 2008 (Jiang, Z. -H., et al.). Based on a literature review very few articles have been published on BALANOPHOTANNIN D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119383D          

 68 72  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202119383D          

 68 72  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0033704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)[C@]3([H])C4=C(OC(=O)C5=C4C(O[H])=C(O[H])C(O[H])=C5[H])C(=O)C3([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O16/c29-12-3-1-9(5-13(12)30)2-4-17(33)43-28-24(38)23(37)21(35)16(42-28)8-41-26(39)11-7-15(32)25-19(11)18-10(27(40)44-25)6-14(31)20(34)22(18)36/h1-6,11,16,21,23-24,28-31,34-38H,7-8H2/b4-2+/t11-,16+,21+,23-,24+,28-/m0/s1

> <INCHI_KEY>
URJGURKNABRVCH-ATYMIDRYSA-N

> <FORMULA>
C28H24O16

> <MOLECULAR_WEIGHT>
616.484

> <EXACT_MASS>
616.106434693

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.70670556782046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
0.5730187669999999

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.967669603942732

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.646539545248563

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491057709899763

> <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996

> <JCHEM_REFRACTIVITY>
142.99139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
balanophotannin D

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 10 11  1  0
 33 34  1  0
 41 42  1  0
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  5  4  1  0
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 22 58  1  0
 30 59  1  0
 32 60  1  0
 34 61  1  0
 36 62  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -3.058  -1.568   0.641  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.219  -0.733   0.339  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.808  -0.747   0.766  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.316  -1.822   1.400  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.098  -2.004   1.762  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.603  -3.317   1.804  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.945  -3.563   2.111  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.782  -2.494   2.381  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.091  -2.735   2.679  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.293  -1.193   2.351  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.152  -0.155   2.576  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.956  -0.937   2.065  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.422   0.339  -0.461  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.704   0.389  -1.105  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.662   1.331  -2.187  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.934   2.708  -1.871  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.783   3.365  -1.092  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.597   3.372  -1.909  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.443   2.972  -1.310  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.331   2.642  -0.135  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.721   3.086  -2.287  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.312   4.499  -2.182  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.631   4.260  -1.499  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.393   5.136  -1.123  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.902   2.821  -1.380  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.041   2.269  -0.827  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.070   0.912  -0.669  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.932   0.362   0.013  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.007   0.100  -1.331  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.130  -1.303  -1.320  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.123  -2.077  -1.878  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.168  -3.442  -1.867  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.017  -1.468  -2.454  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.012  -2.224  -2.996  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.898  -0.081  -2.478  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.215   0.463  -3.056  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.889   0.727  -1.913  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.844   2.181  -1.873  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.278   2.887  -1.138  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.207   3.596  -1.971  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.900   1.547  -0.753  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.983   1.789   0.160  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.848   0.663  -0.099  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.503  -0.544   0.333  0.00  0.00           O+0
HETATM   45  H   UNK     0      -0.204   0.108   0.490  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.971  -2.664   1.623  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.955  -4.164   1.590  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.326  -4.579   2.149  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.441  -1.887   3.017  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.629  -0.006   1.727  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.602   0.090   2.074  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.866  -0.583  -1.589  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.985   3.208  -2.846  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.627   2.862  -0.133  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.026   4.413  -0.885  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.384   2.884  -3.309  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.502   4.920  -3.174  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.700   5.187  -1.591  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.999  -1.769  -0.861  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.936  -3.723  -1.335  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.308  -3.151  -2.873  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.754  -0.298  -3.359  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.155   3.518  -0.250  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.069   3.535  -1.512  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.348   1.052  -1.623  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.194   0.908   0.534  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.466   1.138   0.812  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.797  -1.161   0.633  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   13    1                                                  
CONECT    3    4    2   45                                                  
CONECT    4    3    5   46                                                  
CONECT    5    6   12    4                                                  
CONECT    6    5    7   47                                                  
CONECT    7    8    6   48                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   49                                                       
CONECT   10   12    8   11                                                  
CONECT   11   10   50                                                       
CONECT   12    5   10   51                                                  
CONECT   13    2   14                                                       
CONECT   14   43   15   13   52                                             
CONECT   15   16   14                                                       
CONECT   16   39   15   17   53                                             
CONECT   17   18   16   54   55                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   22   38   19   56                                             
CONECT   22   21   23   57   58                                             
CONECT   23   25   22   24                                                  
CONECT   24   23                                                            
CONECT   25   23   38   26                                                  
CONECT   26   27   25                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   37   30                                                  
CONECT   30   29   31   59                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31   60                                                       
CONECT   33   31   35   34                                                  
CONECT   34   33   61                                                       
CONECT   35   37   33   36                                                  
CONECT   36   35   62                                                       
CONECT   37   38   29   35                                                  
CONECT   38   25   21   37                                                  
CONECT   39   41   16   40   63                                             
CONECT   40   39   64                                                       
CONECT   41   43   39   42   65                                             
CONECT   42   41   66                                                       
CONECT   43   14   41   44   67                                             
CONECT   44   43   68                                                       
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   30                                                            
CONECT   60   32                                                            
CONECT   61   34                                                            
CONECT   62   36                                                            
CONECT   63   39                                                            
CONECT   64   40                                                            
CONECT   65   41                                                            
CONECT   66   42                                                            
CONECT   67   43                                                            
CONECT   68   44                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₄O₁₆

Average Mass

616.4840 Da

Monoisotopic Mass

616.10643 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate

Traditional Name

balanophotannin D

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)[C@]3([H])C4=C(OC(=O)C5=C4C(O[H])=C(O[H])C(O[H])=C5[H])C(=O)C3([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C28H24O16/c29-12-3-1-9(5-13(12)30)2-4-17(33)43-28-24(38)23(37)21(35)16(42-28)8-41-26(39)11-7-15(32)25-19(11)18-10(27(40)44-25)6-14(31)20(34)22(18)36/h1-6,11,16,21,23-24,28-31,34-38H,7-8H2/b4-2+/t11-,16+,21+,23-,24+,28-/m0/s1

InChI Key

URJGURKNABRVCH-ATYMIDRYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD (H), C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Balanophora japonica	JEOL database	Jiang, Z. -H., et al, J. Nat. Prod. 71, 719 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
Saccharolipid
O-cinnamoyl glycoside
Coumaric acid or derivatives
Cinnamic acid ester
Isocoumarin
Benzopyran
2-benzopyran
Catechol
Styrene
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Benzenoid
Monocyclic benzene moiety
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Carboxylic acid ester
Lactone
Ketone
Secondary alcohol
Acetal
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Aldehyde
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.86	ALOGPS
logP	0.57	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	267.04 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	142.99 m³·mol⁻¹	ChemAxon
Polarizability	55.71 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

23340737

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24862008

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jiang, Z. -H., et al. (2008). Jiang, Z. -H., et al, J. Nat. Prod. 71, 719 (2008) . J. Nat. Prod..

Showing NP-Card for balanophotannin D (NP0033704)

MOL for NP0033704 (balanophotannin D)

3D MOL for NP0033704 (balanophotannin D)

3D SDF for NP0033704 (balanophotannin D)

3D-SDF for NP0033704 (balanophotannin D)

PDB for NP0033704 (balanophotannin D)

3D PDB for NP0033704 (balanophotannin D)

SMILES for NP0033704 (balanophotannin D)

INCHI for NP0033704 (balanophotannin D)

Structure for NP0033704 (balanophotannin D)

3D Structure for NP0033704 (balanophotannin D)