NP-MRD: Showing NP-Card for (11s,15s,17s)-17-methyl-5-[(11s,15s,17s)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone (NP0241985)

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Record Information

Version

2.0

Created at

2022-09-07 02:11:24 UTC

Updated at

2022-09-07 02:11:24 UTC

NP-MRD ID

NP0241985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(11s,15s,17s)-17-methyl-5-[(11s,15s,17s)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone

Description

9-Hydroxycrisamicin A belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. Based on a literature review very few articles have been published on 9-Hydroxycrisamicin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204112D          

 45 52  0  0  1  0            999 V2000
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   -0.3834   -4.9508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6719   -3.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4232   -3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314   -2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -2.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -2.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072204112D          

 45 52  0  0  1  0            999 V2000
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   -4.7190   -4.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628   -5.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8297   -6.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2734   -6.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6354   -6.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1917   -5.9350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0166   -5.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2770   -5.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0633   -4.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6129   -4.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421   -5.1487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4141   -2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -1.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -2.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 28  2  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 38  1  1  0  0  0
 24 39  1  0  0  0  0
 34 39  1  0  0  0  0
 16 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  2  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(O)=C1C=C(C=C(O)C1=C2O)C1=CC(=O)C2=C(C1=O)C(=O)C1=C([C@@H]3OC(=O)C[C@@H]3O[C@H]1C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H22O13/c1-8-19-24(31-15(42-8)6-17(35)44-31)29(40)21-12(27(19)38)3-10(4-13(21)33)11-5-14(34)22-23(26(11)37)28(39)20-9(2)43-16-7-18(36)45-32(16)25(20)30(22)41/h3-5,8-9,15-16,31-33,38,40H,6-7H2,1-2H3/t8-,9-,15-,16-,31+,32+/m0/s1

> <INCHI_KEY>
RGSLIARMZRMUIB-HQEAHUMCSA-N

> <FORMULA>
C32H22O13

> <MOLECULAR_WEIGHT>
614.515

> <EXACT_MASS>
614.106040768

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
60.17685432572103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11S,15S,17S)-17-methyl-5-[(11S,15S,17S)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),2,4,6,8-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone

> <JCHEM_LOGP>
1.551044970333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.197131345311014

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.229460634071148

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9197639181333295

> <JCHEM_POLAR_SURFACE_AREA>
200.02999999999994

> <JCHEM_REFRACTIVITY>
150.00599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(11S,15S,17S)-17-methyl-5-[(11S,15S,17S)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),2,4,6,8-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.182 -10.709   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.716  -9.242   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.788  -8.911   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.254  -7.443   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.657  -6.807   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.485  -5.277   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.623  -4.239   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.977  -4.967   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.216  -6.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.288  -6.636   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.754  -8.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.258  -8.435   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.724  -9.903   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.296  -7.297   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.801  -7.628   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.839  -6.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.343  -6.821   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.381  -5.684   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.885  -6.014   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -11.924  -4.877   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -11.351  -7.482   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.855  -7.812   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -13.894  -6.675   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -13.321  -9.280   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.283 -10.418   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.779 -10.087   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.740 -11.225   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.313  -8.619   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.809  -8.289   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.771  -9.426   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -12.749 -11.886   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.710 -13.023   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -14.253 -12.216   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -15.291 -11.079   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.831 -11.089   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.317  -9.628   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -18.785  -9.162   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -16.077  -8.714   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -14.825  -9.611   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.373  -5.023   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.869  -4.692   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.403  -3.224   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.831  -5.830   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.326  -5.499   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.861  -4.031   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   40                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   39                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21   29                                                  
CONECT   29   28   17   30                                                  
CONECT   30   29                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   24   34                                                  
CONECT   40   16   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   14   44                                                  
CONECT   44   43   10   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₂O₁₃

Average Mass

614.5150 Da

Monoisotopic Mass

614.10604 Da

IUPAC Name

(11S,15S,17S)-17-methyl-5-[(11S,15S,17S)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),2,4,6,8-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(O)=C1C=C(C=C(O)C1=C2O)C1=CC(=O)C2=C(C1=O)C(=O)C1=C([C@@H]3OC(=O)C[C@@H]3O[C@H]1C)C2=O

InChI Identifier

InChI=1S/C32H22O13/c1-8-19-24(31-15(42-8)6-17(35)44-31)29(40)21-12(27(19)38)3-10(4-13(21)33)11-5-14(34)22-23(26(11)37)28(39)20-9(2)43-16-7-18(36)45-32(16)25(20)30(22)41/h3-5,8-9,15-16,31-33,38,40H,6-7H2,1-2H3/t8-,9-,15-,16-,31+,32+/m0/s1

InChI Key

RGSLIARMZRMUIB-HQEAHUMCSA-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 isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isochromanequinones

Sub Class

Not Available

Direct Parent

Isochromanequinones

Alternative Parents

Substituents

Isochromanequinone
Naphthopyranone
Naphthopyran
1-naphthol
2-benzopyran
Naphthalene
Isochromane
Benzopyran
Hydroquinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	1.55	ChemAxon
pKa (Strongest Acidic)	7.23	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	200.03 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	150.01 m³·mol⁻¹	ChemAxon
Polarizability	60.18 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016345

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

136679494

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (11s,15s,17s)-17-methyl-5-[(11s,15s,17s)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone (NP0241985)

MOL for NP0241985 ((11s,15s,17s)-17-methyl-5-[(11s,15s,17s)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone)

3D MOL for NP0241985 ((11s,15s,17s)-17-methyl-5-[(11s,15s,17s)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone)

3D SDF for NP0241985 ((11s,15s,17s)-17-methyl-5-[(11s,15s,17s)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone)

3D-SDF for NP0241985 ((11s,15s,17s)-17-methyl-5-[(11s,15s,17s)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone)

PDB for NP0241985 ((11s,15s,17s)-17-methyl-5-[(11s,15s,17s)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone)

3D PDB for NP0241985 ((11s,15s,17s)-17-methyl-5-[(11s,15s,17s)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone)

SMILES for NP0241985 ((11s,15s,17s)-17-methyl-5-[(11s,15s,17s)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone)

INCHI for NP0241985 ((11s,15s,17s)-17-methyl-5-[(11s,15s,17s)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone)

Structure for NP0241985 ((11s,15s,17s)-17-methyl-5-[(11s,15s,17s)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone)

3D Structure for NP0241985 ((11s,15s,17s)-17-methyl-5-[(11s,15s,17s)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone)