NP-MRD: Showing NP-Card for 2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal (NP0330969)

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Record Information

Version

2.0

Created at

2022-09-12 16:50:15 UTC

Updated at

2022-09-12 16:50:15 UTC

NP-MRD ID

NP0330969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal

Description

Based on a literature review very few articles have been published on 2-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218502D          

 42 46  0  0  0  0            999 V2000
   -1.4245    6.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1415    4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309122218502D          

 42 46  0  0  0  0            999 V2000
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    0.5109   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    4.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    3.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    5.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    4.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    5.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    6.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070    5.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    6.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    7.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    6.8431    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  1  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 33  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(C=CC(C=O)=CCC2C3(CO3)CCC3C(C)(C)CCCC23C)C(O)=C1C(=O)C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O6/c1-34(2)18-8-19-35(3)30(34)17-20-36(23-42-36)31(35)16-13-25(22-37)11-14-26-28(39)21-29(41-4)32(33(26)40)27(38)15-12-24-9-6-5-7-10-24/h5-7,9-15,21-22,30-31,39-40H,8,16-20,23H2,1-4H3

> <INCHI_KEY>
XVSYISZBIBMIMY-UHFFFAOYSA-N

> <FORMULA>
C36H42O6

> <MOLECULAR_WEIGHT>
570.726

> <EXACT_MASS>
570.298139072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.53296600027745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal

> <JCHEM_LOGP>
7.721818706333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.538079866440576

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.090222667622859

> <JCHEM_PKA_STRONGEST_BASIC>
-3.966473804429564

> <JCHEM_POLAR_SURFACE_AREA>
96.36000000000001

> <JCHEM_REFRACTIVITY>
168.06569999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal

> <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      -2.659  12.116   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.177  12.533   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.074  11.458   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.408  11.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.511  10.800   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.993  11.217   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.131   9.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.233   8.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.853   6.740   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.956   5.664   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.438   6.082   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.541   5.006   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.576   4.172   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.678   3.097   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.299   1.604   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.401   0.529   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.021  -0.963   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.539  -1.380   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.436  -0.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.954  -0.722   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.622  -2.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.297  -1.621   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.149   0.353   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.231   1.845   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.714   2.262   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.816   1.187   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.196   2.680   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.476   1.632   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.893   0.149   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.648   8.890   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.268   7.398   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.454   9.965   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.937   9.548   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.316   8.056   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.039  10.623   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.521  10.206   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.624  11.281   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.106  10.864   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.209  11.939   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.829  13.432   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.347  13.849   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.244  12.774   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17   28   29                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   19   15   27                                             
CONECT   27   26                                                            
CONECT   28   16   29                                                       
CONECT   29   28   16                                                       
CONECT   30    7   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    3   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₂O₆

Average Mass

570.7260 Da

Monoisotopic Mass

570.29814 Da

IUPAC Name

2-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal

Traditional Name

2-(2-{5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C=CC(C=O)=CCC2C3(CO3)CCC3C(C)(C)CCCC23C)C(O)=C1C(=O)C=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C36H42O6/c1-34(2)18-8-19-35(3)30(34)17-20-36(23-42-36)31(35)16-13-25(22-37)11-14-26-28(39)21-29(41-4)32(33(26)40)27(38)15-12-24-9-6-5-7-10-24/h5-7,9-15,21-22,30-31,39-40H,8,16-20,23H2,1-4H3

InChI Key

XVSYISZBIBMIMY-UHFFFAOYSA-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

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	7.72	ChemAxon
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.07 m³·mol⁻¹	ChemAxon
Polarizability	64.53 Å³	ChemAxon
Number of Rings	5	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

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

162910562

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal (NP0330969)

MOL for NP0330969 (2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal)

3D MOL for NP0330969 (2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal)

3D SDF for NP0330969 (2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal)

3D-SDF for NP0330969 (2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal)

PDB for NP0330969 (2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal)

3D PDB for NP0330969 (2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal)

SMILES for NP0330969 (2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal)

INCHI for NP0330969 (2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal)

Structure for NP0330969 (2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal)

3D Structure for NP0330969 (2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethylidene)-4-[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl]but-3-enal)