NP-MRD: Showing NP-Card for 15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one (NP0324227)

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Record Information

Version

2.0

Created at

2022-09-12 04:10:28 UTC

Updated at

2022-09-12 04:10:28 UTC

NP-MRD ID

NP0324227

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one

Description

15-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]Heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. 15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one is found in Lespedeza homoloba. Based on a literature review very few articles have been published on 15-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]Heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206102D          

 31 34  0  0  0  0            999 V2000
   -1.7633    1.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -2.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -3.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259   -1.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267   -1.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467   -2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285   -1.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841   -3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -3.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3388   -3.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -2.4389    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
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M  END

     RDKit          3D

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    6.4661    2.3408    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1633    4.0041   -0.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171    2.0217    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782    0.8867    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0893   -0.2986   -3.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    0.8132   -3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.1937   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -1.6848   -2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -2.8512   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3060   -5.1942    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122206102D          

 31 34  0  0  0  0            999 V2000
   -1.7633    1.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -2.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -3.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259   -1.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267   -1.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0324227

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C2OC3=C(C2=CC(O)=C1O)C(=O)C1=CC=C(O)C=C1O3

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O6/c1-13(2)5-4-6-14(3)7-9-17-22(28)19(27)12-18-21-23(29)16-10-8-15(26)11-20(16)30-25(21)31-24(17)18/h5,7-8,10-12,26-28H,4,6,9H2,1-3H3/b14-7+

> <INCHI_KEY>
WPDUQFCORDILFF-VGOFMYFVSA-N

> <FORMULA>
C25H24O6

> <MOLECULAR_WEIGHT>
420.461

> <EXACT_MASS>
420.157288493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.311254157684466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),3,5,7,11,13,15-heptaen-9-one

> <JCHEM_LOGP>
5.685639939

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.084615109243636

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2953691522165185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.022050392859242

> <JCHEM_POLAR_SURFACE_AREA>
100.13

> <JCHEM_REFRACTIVITY>
118.8988

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),3,5,7,11,13,15-heptaen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.292   2.989   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.758   2.845   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.867   4.101   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.116   1.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.417   1.301   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.059  -0.099   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.592  -0.243   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.483   1.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.234  -1.643   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.767  -1.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.409  -3.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.517  -4.442   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.984  -4.298   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.159  -5.842   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.268  -7.098   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.693  -5.986   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.584  -4.730   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.942  -3.331   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.075  -2.288   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.417  -3.043   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.876  -2.551   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.032  -3.569   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.491  -3.077   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.647  -4.094   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.107  -3.602   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.344  -5.604   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.884  -6.096   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.729  -5.078   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.269  -5.570   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.966  -7.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.114  -4.553   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   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   20   17                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄O₆

Average Mass

420.4610 Da

Monoisotopic Mass

420.15729 Da

IUPAC Name

15-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),3,5,7,11,13,15-heptaen-9-one

Traditional Name

15-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),3,5,7,11,13,15-heptaen-9-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC1=C2OC3=C(C2=CC(O)=C1O)C(=O)C1=CC=C(O)C=C1O3

InChI Identifier

InChI=1S/C25H24O6/c1-13(2)5-4-6-14(3)7-9-17-22(28)19(27)12-18-21-23(29)16-10-8-15(26)11-20(16)30-25(21)31-24(17)18/h5,7-8,10-12,26-28H,4,6,9H2,1-3H3/b14-7+

InChI Key

WPDUQFCORDILFF-VGOFMYFVSA-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
Lespedeza homoloba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Coumaronochromene
Chromone
Coumarin
Aromatic monoterpenoid
Benzopyran
1-benzopyran
Monoterpenoid
Benzofuran
Furopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Benzenoid
Pyran
Furan
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	5.69	ChemAxon
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.9 m³·mol⁻¹	ChemAxon
Polarizability	46.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

Not Available

Chemspider ID

8963568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10788255

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one (NP0324227)

MOL for NP0324227 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one)

3D MOL for NP0324227 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one)

3D SDF for NP0324227 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one)

3D-SDF for NP0324227 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one)

PDB for NP0324227 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one)

3D PDB for NP0324227 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one)

SMILES for NP0324227 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one)

INCHI for NP0324227 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one)

Structure for NP0324227 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one)

3D Structure for NP0324227 (15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,13,14-trihydroxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one)