NP-MRD: Showing NP-Card for methyl (3s,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate (NP0186843)

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Record Information

Version

1.0

Created at

2022-09-04 02:49:06 UTC

Updated at

2022-09-04 02:49:06 UTC

NP-MRD ID

NP0186843

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (3s,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204492D          

 45 51  0  0  1  0            999 V2000
    6.9499    4.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7830    3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4533    3.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643    2.3027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1127    2.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    2.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128   -0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.4371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8108    0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    1.2317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3616    0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4205   -0.7239    0.0000 O   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
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  7 35  1  0  0  0  0
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 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042204492D          

 45 51  0  0  1  0            999 V2000
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    2.4205   -0.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    0.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    0.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237    1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754    1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    0.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6974    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787    0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3677    1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863    2.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9566    2.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5346    2.7837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9514    3.4957    0.0000 O   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
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 22 32  1  6  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0186843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]12OC3=CC=C(C(O)=C3C(=O)C1=C(O)C[C@H](C)[C@H]2O)C1=CC=C2O[C@]34[C@@H](O)[C@@H](C)C[C@H](OC3=O)[C@]4(O)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O14/c1-10-8-14(32)20-23(35)18-15(44-29(20,24(10)36)27(39)42-3)6-4-12(21(18)33)13-5-7-16-19(22(13)34)26(38)30(41)17-9-11(2)25(37)31(30,45-16)28(40)43-17/h4-7,10-11,17,24-25,32-34,36-37,41H,8-9H2,1-3H3/t10-,11-,17-,24+,25-,29+,30-,31+/m0/s1

> <INCHI_KEY>
ZDFMCIIBGIKWCG-YPUDZGMGSA-N

> <FORMULA>
C31H28O14

> <MOLECULAR_WEIGHT>
624.551

> <EXACT_MASS>
624.147905582

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
61.19197022732838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S,4R,4aR)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0^{1,10}.0^{3,8}]hexadeca-3,5,7-trien-6-yl]-3,4,4a,9-tetrahydro-2H-xanthene-4a-carboxylate

> <JCHEM_LOGP>
1.9198986250000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.408374426384638

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.438787108309414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4931856602544133

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999998

> <JCHEM_REFRACTIVITY>
148.67640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S,4R,4aR)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0^{1,10}.0^{3,8}]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      12.973   7.998   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.125   6.466   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.528   5.831   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.779   6.729   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.680   4.298   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.277   4.933   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.026   4.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.623   4.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.371   3.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.523   2.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.272   1.342   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.424  -0.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.173  -1.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.770  -0.453   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.618   1.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.869   1.977   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.717   3.509   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.215   1.714   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.063   3.246   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.963   0.816   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.513   0.297   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.973   2.299   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.675   1.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.513  -0.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.936  -0.580   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.610  -1.142   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.227  -2.634   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.115  -0.717   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.518  -1.351   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.949   0.351   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.470   0.106   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.430   1.801   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.926   1.605   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.078   0.073   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.178   2.503   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.581   1.868   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.733   0.336   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.832   2.766   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.235   2.131   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.387   0.599   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.486   3.029   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.334   4.562   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.586   5.459   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.931   5.196   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.709   6.525   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   38   44                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   35                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   28                                             
CONECT   21   20                                                            
CONECT   22   20   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20   29   30                                             
CONECT   29   28   14                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   22                                                       
CONECT   33   10   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    7   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    5   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    5   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₈O₁₄

Average Mass

624.5510 Da

Monoisotopic Mass

624.14791 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12OC3=CC=C(C(O)=C3C(=O)C1=C(O)C[C@H](C)[C@H]2O)C1=CC=C2O[C@]34[C@@H](O)[C@@H](C)C[C@H](OC3=O)[C@]4(O)C(=O)C2=C1O

InChI Identifier

InChI=1S/C31H28O14/c1-10-8-14(32)20-23(35)18-15(44-29(20,24(10)36)27(39)42-3)6-4-12(21(18)33)13-5-7-16-19(22(13)34)26(38)30(41)17-9-11(2)25(37)31(30,45-16)28(40)43-17/h4-7,10-11,17,24-25,32-34,36-37,41H,8-9H2,1-3H3/t10-,11-,17-,24+,25-,29+,30-,31+/m0/s1

InChI Key

ZDFMCIIBGIKWCG-YPUDZGMGSA-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

Species Name	Source	Reference
Claviceps purpurea	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (3s,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate (NP0186843)

MOL for NP0186843 (methyl (3s,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate)

3D MOL for NP0186843 (methyl (3s,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate)

3D SDF for NP0186843 (methyl (3s,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate)

3D-SDF for NP0186843 (methyl (3s,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate)

PDB for NP0186843 (methyl (3s,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate)

3D PDB for NP0186843 (methyl (3s,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate)

SMILES for NP0186843 (methyl (3s,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate)

INCHI for NP0186843 (methyl (3s,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate)

Structure for NP0186843 (methyl (3s,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate)

3D Structure for NP0186843 (methyl (3s,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate)