NP-MRD: Showing NP-Card for (2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate (NP0219877)

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Record Information

Version

2.0

Created at

2022-09-05 21:00:55 UTC

Updated at

2022-09-05 21:00:56 UTC

NP-MRD ID

NP0219877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate

Description

Polyketomycin belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety. (2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate is found in Streptomyces diastatochromogenes and Streptomyces minoensis. (2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate was first documented in 2009 (PMID: 19266534). Based on a literature review a small amount of articles have been published on Polyketomycin (PMID: 26484067) (PMID: 29341603) (PMID: 28270798) (PMID: 28117820).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052223002D          

 62 68  0  0  1  0            999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0219877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)C2=C(O)C3=C(C[C@@]4(O)[C@H](O[C@H]5CC[C@H](O[C@H]6C[C@@](C)(O)[C@H](OC(=O)C7=C(C)C=CC(C)=C7O)[C@H](C)O6)[C@@H](C)O5)C(=O)C(C(C)=O)=C(O)[C@@]4(O)C3=O)C(C)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H48O18/c1-16-9-10-17(2)33(47)28(16)41(53)62-39-21(6)59-27(15-42(39,7)54)60-24-11-12-26(58-20(24)5)61-40-36(50)30(19(4)45)37(51)44(56)38(52)31-22(14-43(40,44)55)18(3)29-32(35(31)49)23(46)13-25(57-8)34(29)48/h9-10,13,20-21,24,26-27,39-40,47,49,51,54-56H,11-12,14-15H2,1-8H3/t20-,21+,24+,26+,27+,39-,40-,42-,43-,44-/m1/s1

> <INCHI_KEY>
IFCBPTPGDINHLK-VSYKUZCLSA-N

> <FORMULA>
C44H48O18

> <MOLECULAR_WEIGHT>
864.85

> <EXACT_MASS>
864.284064706

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
87.8768778874453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,6S)-6-{[(2R,3S,6S)-6-{[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate

> <JCHEM_LOGP>
5.127429935333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.770503569886327

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.24697319330060896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3302970359760433

> <JCHEM_POLAR_SURFACE_AREA>
279.17999999999995

> <JCHEM_REFRACTIVITY>
216.37360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,6S)-6-{[(2R,3S,6S)-6-{[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.529  -6.067   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.519  -4.353   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   61                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14    3   16                                                  
CONECT   16   15                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   20   59                                             
CONECT   19   18                                                            
CONECT   20   18   21   51                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   50                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   48                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   47                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36   44                                                  
CONECT   44   43                                                            
CONECT   45   32   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   27                                                       
CONECT   48   25   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   22                                                       
CONECT   51   20   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   53   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   18   60   61                                             
CONECT   60   59                                                            
CONECT   61   59   10   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₄₈O₁₈

Average Mass

864.8500 Da

Monoisotopic Mass

864.28406 Da

IUPAC Name

(2S,3R,4R,6S)-6-{[(2R,3S,6S)-6-{[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate

Traditional Name

(2S,3R,4R,6S)-6-{[(2R,3S,6S)-6-{[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=C(O)C3=C(C[C@@]4(O)[C@H](O[C@H]5CC[C@H](O[C@H]6C[C@@](C)(O)[C@H](OC(=O)C7=C(C)C=CC(C)=C7O)[C@H](C)O6)[C@@H](C)O5)C(=O)C(C(C)=O)=C(O)[C@@]4(O)C3=O)C(C)=C2C1=O

InChI Identifier

InChI=1S/C44H48O18/c1-16-9-10-17(2)33(47)28(16)41(53)62-39-21(6)59-27(15-42(39,7)54)60-24-11-12-26(58-20(24)5)61-40-36(50)30(19(4)45)37(51)44(56)38(52)31-22(14-43(40,44)55)18(3)29-32(35(31)49)23(46)13-25(57-8)34(29)48/h9-10,13,20-21,24,26-27,39-40,47,49,51,54-56H,11-12,14-15H2,1-8H3/t20-,21+,24+,26+,27+,39-,40-,42-,43-,44-/m1/s1

InChI Key

IFCBPTPGDINHLK-VSYKUZCLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces diastatochromogenes	LOTUS Database	35616633
Streptomyces minoensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Anthraquinone glycosides

Alternative Parents

Substituents

Anthraquinone glycoside
O-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Disaccharide
Naphthalene
Salicylic acid or derivatives
Tetralin
Benzoate ester
P-xylenol
Xylenol
Benzoic acid or derivatives
M-cresol
O-cresol
Quinone
P-xylene
Xylene
Benzoyl
Aryl ketone
Aryl alkyl ketone
Phenol
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Tertiary alcohol
Vinylogous acid
Vinylogous ester
Carboxylic acid ester
Cyclic ketone
Ketone
Polyol
Enol
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
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	5.13	ChemAxon
pKa (Strongest Acidic)	0.25	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	279.18 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	216.37 m³·mol⁻¹	ChemAxon
Polarizability	87.88 Å³	ChemAxon
Number of Rings	7	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

C00015992

Chemspider ID

4677656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5747698

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Khatri I, Subramanian S, Mayilraj S: Genome sequencing and annotation of Amycolatopsis azurea DSM 43854(T). Genom Data. 2014 Mar 12;2:44-5. doi: 10.1016/j.gdata.2013.12.003. eCollection 2014 Dec. [PubMed:26484067 ]
Guo X, Crnovcic I, Chang CY, Luo J, Lohman JR, Papinski M, Bechthold A, Horsman GP, Shen B: PokMT1 from the Polyketomycin Biosynthetic Machinery of Streptomyces diastatochromogenes Tu6028 Belongs to the Emerging Family of C-Methyltransferases That Act on CoA-Activated Aromatic Substrates. Biochemistry. 2018 Feb 13;57(6):1003-1011. doi: 10.1021/acs.biochem.7b01219. Epub 2018 Jan 30. [PubMed:29341603 ]
Greule A, Marolt M, Deubel D, Peintner I, Zhang S, Jessen-Trefzer C, De Ford C, Burschel S, Li SM, Friedrich T, Merfort I, Ludeke S, Bisel P, Muller M, Paululat T, Bechthold A: Wide Distribution of Foxicin Biosynthetic Gene Clusters in Streptomyces Strains - An Unusual Secondary Metabolite with Various Properties. Front Microbiol. 2017 Feb 21;8:221. doi: 10.3389/fmicb.2017.00221. eCollection 2017. [PubMed:28270798 ]
Greule A, Zhang S, Paululat T, Bechthold A: From a Natural Product to Its Biosynthetic Gene Cluster: A Demonstration Using Polyketomycin from Streptomyces diastatochromogenes Tu6028. J Vis Exp. 2017 Jan 13;(119):54952. doi: 10.3791/54952. [PubMed:28117820 ]
Daum M, Peintner I, Linnenbrink A, Frerich A, Weber M, Paululat T, Bechthold A: Organisation of the biosynthetic gene cluster and tailoring enzymes in the biosynthesis of the tetracyclic quinone glycoside antibiotic polyketomycin. Chembiochem. 2009 Apr 17;10(6):1073-83. doi: 10.1002/cbic.200800823. [PubMed:19266534 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate (NP0219877)

MOL for NP0219877 ((2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate)

3D MOL for NP0219877 ((2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate)

3D SDF for NP0219877 ((2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate)

3D-SDF for NP0219877 ((2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate)

PDB for NP0219877 ((2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate)

3D PDB for NP0219877 ((2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate)

SMILES for NP0219877 ((2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate)

INCHI for NP0219877 ((2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate)

Structure for NP0219877 ((2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate)

3D Structure for NP0219877 ((2s,3r,4r,6s)-6-{[(2r,3s,6s)-6-{[(1s,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate)