NP-MRD: Showing NP-Card for (1r,2s,4z,5r,9s,10s,11r,15r,18r,22s)-4-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0¹,¹³.0²,¹⁰.0⁵,⁹.0¹⁸,²²]docos-12-ene-3,7,17,20-tetrone (NP0208504)

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Record Information

Version

2.0

Created at

2022-09-05 05:31:51 UTC

Updated at

2022-09-05 05:31:51 UTC

NP-MRD ID

NP0208504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,4z,5r,9s,10s,11r,15r,18r,22s)-4-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0¹,¹³.0²,¹⁰.0⁵,⁹.0¹⁸,²²]docos-12-ene-3,7,17,20-tetrone

Description

Chalcocaryanone A belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. Based on a literature review very few articles have been published on Chalcocaryanone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207312D          

 42 49  0  0  1  0            999 V2000
    7.4705   -0.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8953    1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    2.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091    3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660    4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    3.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2066    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4218    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 37 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052207312D          

 42 49  0  0  1  0            999 V2000
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    2.2889    0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    0.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6030    0.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3994    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -0.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -0.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
  4 20  1  0  0  0  0
 20 21  1  1  0  0  0
  2 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 34  1  6  0  0  0
 24 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  6  0  0  0
 22 42  1  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\C(\C=C\C1=CC=CC=C1)=C1\[C@H]2CC(=O)O[C@H]2[C@H]2[C@@H]3C=C4O[C@H](CC(=O)[C@]4([C@H]4CC(=O)O[C@@H]34)[C@H]2C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O8/c35-22(12-11-17-7-3-1-4-8-17)28-20-14-26(37)42-33(20)29-19-13-25-34(30(29)31(28)39,21-15-27(38)41-32(19)21)24(36)16-23(40-25)18-9-5-2-6-10-18/h1-13,19-21,23,29-30,32-33,35H,14-16H2/b12-11+,28-22-/t19-,20+,21-,23+,29-,30+,32-,33+,34-/m0/s1

> <INCHI_KEY>
LRDHFBMQMKAOAF-ZUUBLFKTSA-N

> <FORMULA>
C34H28O8

> <MOLECULAR_WEIGHT>
564.59

> <EXACT_MASS>
564.178417862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.91662467757753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4Z,5R,9S,10S,11R,15R,18R,22S)-4-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0^{1,13}.0^{2,10}.0^{5,9}.0^{18,22}]docos-12-ene-3,7,17,20-tetrone

> <JCHEM_LOGP>
3.078756877333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.657846811587564

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.082320457033834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.80476889247485

> <JCHEM_POLAR_SURFACE_AREA>
116.2

> <JCHEM_REFRACTIVITY>
152.02580000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4Z,5R,9S,10S,11R,15R,18R,22S)-4-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0^{1,13}.0^{2,10}.0^{5,9}.0^{18,22}]docos-12-ene-3,7,17,20-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0      13.945  -0.630   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.439  -0.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.813   1.099   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.282   0.939   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.138   1.970   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.459   3.477   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.315   4.508   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.924   3.951   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.245   5.457   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.710   5.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.032   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.497   7.913   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.640   6.882   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.319   5.376   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.854   4.901   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.673   1.496   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.529   2.527   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.352  -0.011   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.611  -0.858   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.960  -0.567   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.294  -1.338   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.433  -2.186   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.859  -2.375   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.655  -1.268   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.038  -1.424   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.136  -0.140   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.607  -0.331   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.009  -1.750   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.519  -1.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.449  -0.712   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.850   0.706   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.322   0.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.693   1.324   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.273   1.184   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.864   2.606   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.545   0.114   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.726   0.915   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.212   1.317   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.054   0.028   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.592  -0.049   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.088  -1.171   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.649  -0.623   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    5   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   36                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19    4   21                                                  
CONECT   21   20    2                                                       
CONECT   22   19   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   26   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   24   18   37                                             
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   22   37                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₈O₈

Average Mass

564.5900 Da

Monoisotopic Mass

564.17842 Da

IUPAC Name

(1R,2S,4Z,5R,9S,10S,11R,15R,18R,22S)-4-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0^{1,13}.0^{2,10}.0^{5,9}.0^{18,22}]docos-12-ene-3,7,17,20-tetrone

Traditional Name

(1R,2S,4Z,5R,9S,10S,11R,15R,18R,22S)-4-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0^{1,13}.0^{2,10}.0^{5,9}.0^{18,22}]docos-12-ene-3,7,17,20-tetrone

CAS Registry Number

Not Available

SMILES

O\C(\C=C\C1=CC=CC=C1)=C1\[C@H]2CC(=O)O[C@H]2[C@H]2[C@@H]3C=C4O[C@H](CC(=O)[C@]4([C@H]4CC(=O)O[C@@H]34)[C@H]2C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H28O8/c35-22(12-11-17-7-3-1-4-8-17)28-20-14-26(37)42-33(20)29-19-13-25-34(30(29)31(28)39,21-15-27(38)41-32(19)21)24(36)16-23(40-25)18-9-5-2-6-10-18/h1-13,19-21,23,29-30,32-33,35H,14-16H2/b12-11+,28-22-/t19-,20+,21-,23+,29-,30+,32-,33+,34-/m0/s1

InChI Key

LRDHFBMQMKAOAF-ZUUBLFKTSA-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 flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanones

Alternative Parents

Substituents

Flavanone
Naphthopyran
Naphthofuran
Naphthalene
Styrene
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Pyran
Benzenoid
Oxolane
Vinylogous acid
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Enol
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen 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	3.08	ChemAxon
pKa (Strongest Acidic)	9.08	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	152.03 m³·mol⁻¹	ChemAxon
Polarizability	57.92 Å³	ChemAxon
Number of Rings	8	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

C00014739

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

101114930

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,4z,5r,9s,10s,11r,15r,18r,22s)-4-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0¹,¹³.0²,¹⁰.0⁵,⁹.0¹⁸,²²]docos-12-ene-3,7,17,20-tetrone (NP0208504)

MOL for NP0208504 ((1r,2s,4z,5r,9s,10s,11r,15r,18r,22s)-4-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0¹,¹³.0²,¹⁰.0⁵,⁹.0¹⁸,²²]docos-12-ene-3,7,17,20-tetrone)

3D MOL for NP0208504 ((1r,2s,4z,5r,9s,10s,11r,15r,18r,22s)-4-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0¹,¹³.0²,¹⁰.0⁵,⁹.0¹⁸,²²]docos-12-ene-3,7,17,20-tetrone)

3D SDF for NP0208504 ((1r,2s,4z,5r,9s,10s,11r,15r,18r,22s)-4-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0¹,¹³.0²,¹⁰.0⁵,⁹.0¹⁸,²²]docos-12-ene-3,7,17,20-tetrone)

3D-SDF for NP0208504 ((1r,2s,4z,5r,9s,10s,11r,15r,18r,22s)-4-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0¹,¹³.0²,¹⁰.0⁵,⁹.0¹⁸,²²]docos-12-ene-3,7,17,20-tetrone)

PDB for NP0208504 ((1r,2s,4z,5r,9s,10s,11r,15r,18r,22s)-4-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0¹,¹³.0²,¹⁰.0⁵,⁹.0¹⁸,²²]docos-12-ene-3,7,17,20-tetrone)

3D PDB for NP0208504 ((1r,2s,4z,5r,9s,10s,11r,15r,18r,22s)-4-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0¹,¹³.0²,¹⁰.0⁵,⁹.0¹⁸,²²]docos-12-ene-3,7,17,20-tetrone)

SMILES for NP0208504 ((1r,2s,4z,5r,9s,10s,11r,15r,18r,22s)-4-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0¹,¹³.0²,¹⁰.0⁵,⁹.0¹⁸,²²]docos-12-ene-3,7,17,20-tetrone)

INCHI for NP0208504 ((1r,2s,4z,5r,9s,10s,11r,15r,18r,22s)-4-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0¹,¹³.0²,¹⁰.0⁵,⁹.0¹⁸,²²]docos-12-ene-3,7,17,20-tetrone)

Structure for NP0208504 ((1r,2s,4z,5r,9s,10s,11r,15r,18r,22s)-4-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0¹,¹³.0²,¹⁰.0⁵,⁹.0¹⁸,²²]docos-12-ene-3,7,17,20-tetrone)

3D Structure for NP0208504 ((1r,2s,4z,5r,9s,10s,11r,15r,18r,22s)-4-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-15-phenyl-8,14,21-trioxahexacyclo[9.6.5.0¹,¹³.0²,¹⁰.0⁵,⁹.0¹⁸,²²]docos-12-ene-3,7,17,20-tetrone)