NP-MRD: Showing NP-Card for (1s,8r,9s,17r)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),4,11,13,15-pentaen-3-one (NP0154045)

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Record Information

Version

2.0

Created at

2022-09-02 10:47:56 UTC

Updated at

2022-09-02 10:47:56 UTC

NP-MRD ID

NP0154045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,8r,9s,17r)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),4,11,13,15-pentaen-3-one

Description

(1S,8R,9S,17R)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxo-4H-chromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]Heptadeca-2(7),4,11(16),12,14-pentaen-3-one belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review very few articles have been published on (1S,8R,9S,17R)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxo-4H-chromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]Heptadeca-2(7),4,11(16),12,14-pentaen-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212472D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022212472D          

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    0.0211   -2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -2.5293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1288   -2.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230    0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7252    0.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5387   -0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3566   -0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724   -1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   -1.6584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -1.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -0.3735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0971   -1.4514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4297   -0.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -1.3353    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 37  1  0  0  0  0
 22 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 20 40  1  0  0  0  0
 41 40  1  6  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  6  0  0  0
  6 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CCC2=CC(=O)C3=C(O2)[C@H](O)[C@H]2OC4=CC(CCC5=CC(=O)C6=CC(OC)=CC=C6O5)=CC=C4[C@@H]3[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O9/c1-41-21-8-3-19(4-9-21)5-10-24-18-28(38)32-31-25-13-7-20(15-30(25)45-36(33(31)39)34(40)35(32)44-24)6-11-23-17-27(37)26-16-22(42-2)12-14-29(26)43-23/h3-4,7-9,12-18,31,33-34,36,39-40H,5-6,10-11H2,1-2H3/t31-,33+,34-,36-/m0/s1

> <INCHI_KEY>
XODGTRVCEMSBKP-HQGILNDKSA-N

> <FORMULA>
C36H32O9

> <MOLECULAR_WEIGHT>
608.643

> <EXACT_MASS>
608.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
65.30867403464917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,8R,9S,17R)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxo-4H-chromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0^{2,7}.0^{11,16}]heptadeca-2(7),4,11,13,15-pentaen-3-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.313967392333333

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.759986179064416

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.701078143318977

> <JCHEM_PKA_STRONGEST_BASIC>
-3.403007740134381

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
168.5221999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,8R,9S,17R)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0^{2,7}.0^{11,16}]heptadeca-2(7),4,11,13,15-pentaen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.086  -2.895   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.497  -1.472   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.970  -1.271   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.381   0.152   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.854   0.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.917  -0.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.390  -0.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.452  -1.890   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.925  -1.689   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.336  -0.266   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.191  -0.065   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.780   1.358   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.128  -1.287   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.539  -2.709   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.988  -2.910   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.128  -4.132   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.039  -5.221   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.551  -4.721   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.974  -4.132   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.563  -2.709   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.090  -2.910   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.027  -1.689   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.554  -1.890   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.492  -0.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.019  -0.869   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.956   0.353   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.483   0.152   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.420   1.374   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.072  -1.271   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.599  -1.472   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.188  -2.895   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.715  -3.096   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.653  -1.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.251  -4.116   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.724  -3.915   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.135  -2.493   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.608  -2.292   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.438  -0.266   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.911  -0.065   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.974  -1.287   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.551  -0.697   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.048  -2.709   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.802  -1.804   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.506  -2.292   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.033  -2.493   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   44                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   41                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14    9                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   29   37                                                  
CONECT   37   36   25                                                       
CONECT   38   22   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   20   41                                                  
CONECT   41   40   13   42                                                  
CONECT   42   41   18   43                                                  
CONECT   43   42                                                            
CONECT   44    6   45                                                       
CONECT   45   44    3                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₂O₉

Average Mass

608.6430 Da

Monoisotopic Mass

608.20463 Da

IUPAC Name

(1S,8R,9S,17R)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxo-4H-chromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0^{2,7}.0^{11,16}]heptadeca-2(7),4,11,13,15-pentaen-3-one

Traditional Name

(1S,8R,9S,17R)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0^{2,7}.0^{11,16}]heptadeca-2(7),4,11,13,15-pentaen-3-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CCC2=CC(=O)C3=C(O2)[C@H](O)[C@H]2OC4=CC(CCC5=CC(=O)C6=CC(OC)=CC=C6O5)=CC=C4[C@@H]3[C@H]2O)C=C1

InChI Identifier

InChI=1S/C36H32O9/c1-41-21-8-3-19(4-9-21)5-10-24-18-28(38)32-31-25-13-7-20(15-30(25)45-36(33(31)39)34(40)35(32)44-24)6-11-23-17-27(37)26-16-22(42-2)12-14-29(26)43-23/h3-4,7-9,12-18,31,33-34,36,39-40H,5-6,10-11H2,1-2H3/t31-,33+,34-,36-/m0/s1

InChI Key

XODGTRVCEMSBKP-HQGILNDKSA-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 chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	4.32	ALOGPS
logP	4.31	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.52 m³·mol⁻¹	ChemAxon
Polarizability	65.31 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

163061039

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,8r,9s,17r)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),4,11,13,15-pentaen-3-one (NP0154045)

MOL for NP0154045 ((1s,8r,9s,17r)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),4,11,13,15-pentaen-3-one)

3D MOL for NP0154045 ((1s,8r,9s,17r)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),4,11,13,15-pentaen-3-one)

3D SDF for NP0154045 ((1s,8r,9s,17r)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),4,11,13,15-pentaen-3-one)

3D-SDF for NP0154045 ((1s,8r,9s,17r)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),4,11,13,15-pentaen-3-one)

PDB for NP0154045 ((1s,8r,9s,17r)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),4,11,13,15-pentaen-3-one)

3D PDB for NP0154045 ((1s,8r,9s,17r)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),4,11,13,15-pentaen-3-one)

SMILES for NP0154045 ((1s,8r,9s,17r)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),4,11,13,15-pentaen-3-one)

INCHI for NP0154045 ((1s,8r,9s,17r)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),4,11,13,15-pentaen-3-one)

Structure for NP0154045 ((1s,8r,9s,17r)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),4,11,13,15-pentaen-3-one)

3D Structure for NP0154045 ((1s,8r,9s,17r)-8,17-dihydroxy-13-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),4,11,13,15-pentaen-3-one)