NP-MRD: Showing NP-Card for 5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione (NP0223455)

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Record Information

Version

2.0

Created at

2022-09-06 01:33:42 UTC

Updated at

2022-09-06 01:33:42 UTC

NP-MRD ID

NP0223455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione

Description

5-{[(4-Amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. 5-{[(4-Amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231519522D          

 59 66  0  0  0  0            999 V2000
   -0.5740   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
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M  END

     RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0223455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC1(C)C1=CC(=O)C2=C(COC3CC(C)(N)C(O)C(C)O3)C=C3C(=O)C4=CC=C(C5CC(C(OC6CC(O)C(O)C(C)O6)C(C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H54N2O14/c1-17-35(48)27(47)14-30(55-17)58-39-18(2)54-28(12-25(39)45(7)8)22-9-10-23-33(37(22)50)38(51)34-24(36(23)49)11-21(16-53-31-15-42(5,44)41(52)19(3)56-31)32-26(46)13-29(57-40(32)34)43(6)20(4)59-43/h9-11,13,17-20,25,27-28,30-31,35,39,41,47-48,50,52H,12,14-16,44H2,1-8H3

> <INCHI_KEY>
OHQJVUUBNSMDMH-UHFFFAOYSA-N

> <FORMULA>
C43H54N2O14

> <MOLECULAR_WEIGHT>
822.905

> <EXACT_MASS>
822.357504427

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
88.94905731291414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.866886462024463

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.48765567223656

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0948439857178425

> <JCHEM_PKA_STRONGEST_BASIC>
9.509427208198396

> <JCHEM_POLAR_SURFACE_AREA>
229.29999999999995

> <JCHEM_REFRACTIVITY>
211.26790000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -1.071  -3.868   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.567  -5.323   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.945  -5.614   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.449  -7.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.441  -8.234   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.071  -7.943   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.080  -9.107   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.576  -6.488   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.088  -6.197   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.961  -7.361   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.969  -6.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.465  -4.741   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.953  -4.450   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.473  -3.577   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.986  -3.868   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.490  -5.323   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.482  -6.488   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.986  -7.943   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.978  -9.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.498  -8.234   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.514   2.243   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.531   0.497   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.059   2.534   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.555   3.990   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.563   5.154   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.059   6.609   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.067   7.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.617   9.212   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      14.746   8.564   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      17.580   7.482   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.588   8.646   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.084   6.027   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.596   5.736   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.076   4.863   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.076   0.788   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.051  -2.704   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.531  -3.577   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.010  -4.450   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      16.067  -4.450   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.722  -5.199   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      17.588  -4.207   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      17.039  -5.645   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.283  -7.166   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15   22   53                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   52                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   49                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32                                                       
CONECT   42   29   43   48                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   42   49                                                  
CONECT   49   48   27   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   24   53                                                  
CONECT   53   52   21   54                                                  
CONECT   54   53                                                            
CONECT   55   46   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   55   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₄N₂O₁₄

Average Mass

822.9050 Da

Monoisotopic Mass

822.35750 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC1(C)C1=CC(=O)C2=C(COC3CC(C)(N)C(O)C(C)O3)C=C3C(=O)C4=CC=C(C5CC(C(OC6CC(O)C(O)C(C)O6)C(C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1

InChI Identifier

InChI=1S/C43H54N2O14/c1-17-35(48)27(47)14-30(55-17)58-39-18(2)54-28(12-25(39)45(7)8)22-9-10-23-33(37(22)50)38(51)34-24(36(23)49)11-21(16-53-31-15-42(5,44)41(52)19(3)56-31)32-26(46)13-29(57-40(32)34)43(6)20(4)59-43/h9-11,13,17-20,25,27-28,30-31,35,39,41,47-48,50,52H,12,14-16,44H2,1-8H3

InChI Key

OHQJVUUBNSMDMH-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
Aminoglycoside core
9,10-anthraquinone
Anthraquinone
Anthracene
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Aryl ketone
Aralkylamine
1-hydroxy-4-unsubstituted benzenoid
Amino saccharide
Pyranone
Monosaccharide
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
1,2-aminoalcohol
Tertiary aliphatic amine
Ketone
Secondary alcohol
Tertiary amine
Acetal
Ether
Oxacycle
Oxirane
Dialkyl ether
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Aldehyde
Alcohol
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	2.33	ALOGPS
logP	1.87	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	229.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	211.27 m³·mol⁻¹	ChemAxon
Polarizability	88.95 Å³	ChemAxon
Number of Rings	8	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

9875831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione (NP0223455)

MOL for NP0223455 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

3D MOL for NP0223455 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

3D SDF for NP0223455 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

3D-SDF for NP0223455 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

PDB for NP0223455 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

3D PDB for NP0223455 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

SMILES for NP0223455 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

INCHI for NP0223455 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

Structure for NP0223455 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)

3D Structure for NP0223455 (5-{[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]methyl}-10-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-1-oxatetraphene-4,7,12-trione)