NP-MRD: Showing NP-Card for 15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione (NP0311339)

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Record Information

Version

2.0

Created at

2022-09-11 07:15:58 UTC

Updated at

2022-09-11 07:15:58 UTC

NP-MRD ID

NP0311339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione

Description

15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione is found in Garcinia oblongifolia.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112209152D          

 44 47  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112209152D          

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   -3.5990    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430    1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -1.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    0.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    0.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    1.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -0.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -1.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537    1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    1.5541    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 42  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1CC2(CC=C(C)C)C(=O)C3=C(OC4=CC(O)=C(O)C=C4C3=O)C(CC=C(C)C)(C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)13-14-26-21-37(17-15-23(3)4)33(42)31-32(41)27-19-28(39)29(40)20-30(27)44-34(31)38(35(37)43,36(26,8)9)18-16-24(5)6/h11,13,15-16,19-20,26,39-40H,10,12,14,17-18,21H2,1-9H3/b25-13+

> <INCHI_KEY>
GXYVUXJLRPVWEK-DHRITJCHSA-N

> <FORMULA>
C38H48O6

> <MOLECULAR_WEIGHT>
600.796

> <EXACT_MASS>
600.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.54381768992353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione

> <JCHEM_LOGP>
9.342759350666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.985970892197866

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.115197227721426

> <JCHEM_PKA_STRONGEST_BASIC>
-5.386396099573413

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
179.91080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.514  -1.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.341  -0.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.620   1.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.890  -0.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.718   0.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.267  -0.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.095   0.836   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.374   2.351   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.644   0.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.472   1.319   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.021   0.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.058  -0.735   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.201  -1.767   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.685  -3.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.829  -3.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.345  -4.948   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.860  -5.227   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.346  -6.120   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.739  -1.688   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.401  -3.079   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.771  -0.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.693   0.993   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.985   1.830   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.356   1.129   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.649   1.966   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.020   1.265   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.313   2.102   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.099  -0.273   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.470  -0.974   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.806  -1.110   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.435  -0.409   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.142  -1.246   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.221  -2.784   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.549   2.025   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.065   3.476   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.580   3.754   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.096   5.205   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.610   5.484   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.097   6.378   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.401   0.297   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.531   1.568   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.011   1.946   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.033   3.486   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.197   2.901   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19   40                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24   32                                                  
CONECT   32   31   21   33                                                  
CONECT   33   32                                                            
CONECT   34   22   35   40   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34   13   41                                                  
CONECT   41   40                                                            
CONECT   42   34   11   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈O₆

Average Mass

600.7960 Da

Monoisotopic Mass

600.34509 Da

IUPAC Name

15-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione

Traditional Name

15-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC1CC2(CC=C(C)C)C(=O)C3=C(OC4=CC(O)=C(O)C=C4C3=O)C(CC=C(C)C)(C2=O)C1(C)C

InChI Identifier

InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)13-14-26-21-37(17-15-23(3)4)33(42)31-32(41)27-19-28(39)29(40)20-30(27)44-34(31)38(35(37)43,36(26,8)9)18-16-24(5)6/h11,13,15-16,19-20,26,39-40H,10,12,14,17-18,21H2,1-9H3/b25-13+

InChI Key

GXYVUXJLRPVWEK-DHRITJCHSA-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
Garcinia oblongifolia	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
logP	9.34	ChemAxon
pKa (Strongest Acidic)	6.12	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	179.91 m³·mol⁻¹	ChemAxon
Polarizability	67.54 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione (NP0311339)

MOL for NP0311339 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

3D MOL for NP0311339 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

3D SDF for NP0311339 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

3D-SDF for NP0311339 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

PDB for NP0311339 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

3D PDB for NP0311339 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

SMILES for NP0311339 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

INCHI for NP0311339 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

Structure for NP0311339 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

3D Structure for NP0311339 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,13-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)