NP-MRD: Showing NP-Card for (1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone (NP0283044)

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Record Information

Version

2.0

Created at

2022-09-09 10:08:17 UTC

Updated at

2022-09-09 10:08:18 UTC

NP-MRD ID

NP0283044

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone

Description

Chalcocaryanone C belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. (1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone was first documented in 2014 (PMID: 24344605). Based on a literature review very few articles have been published on Chalcocaryanone C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092212082D          

 42 49  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309092212082D          

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    2.1846    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -0.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    1.9145    0.0000 O   0  0  0  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  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18  6  1  6  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  6  0  0  0
  2 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  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
 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 22 41  1  1  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0283044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C(\C=C\C1=CC=CC=C1)[C@]12[C@H]3CC(=O)O[C@H]3C[C@H]([C@@H]3[C@@H]4OC(=O)C[C@@H]4C4=C(O[C@@H](CC4=O)C4=CC=CC=C4)[C@H]13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O8/c35-22-16-23(18-9-5-2-6-10-18)41-32-28(22)19-14-26(37)42-31(19)29-20-13-24-21(15-27(38)40-24)34(30(29)32,33(20)39)25(36)12-11-17-7-3-1-4-8-17/h1-12,19-21,23-24,29-31H,13-16H2/b12-11+/t19-,20-,21+,23+,24+,29+,30-,31-,34-/m1/s1

> <INCHI_KEY>
YGCDQSYKYWKEBZ-PTTSDXAKSA-N

> <FORMULA>
C34H28O8

> <MOLECULAR_WEIGHT>
564.59

> <EXACT_MASS>
564.178417862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.543982953316096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,7R,11S,14S,15S,16R,20S)-11-phenyl-15-[(2E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0^{2,14}.0^{3,7}.0^{8,13}.0^{16,20}]docos-8(13)-ene-5,9,18,22-tetrone

> <JCHEM_LOGP>
3.648079758

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.019406999750075

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.221404452220575

> <JCHEM_PKA_STRONGEST_BASIC>
-4.690592205081094

> <JCHEM_POLAR_SURFACE_AREA>
113.03999999999999

> <JCHEM_REFRACTIVITY>
149.84079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,7R,11S,14S,15S,16R,20S)-11-phenyl-15-[(2E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0^{2,14}.0^{3,7}.0^{8,13}.0^{16,20}]docos-8(13)-ene-5,9,18,22-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      11.841   4.943   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.559   4.089   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.497   2.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.015   2.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.332   0.753   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.795   0.654   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.113  -0.726   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.967  -2.008   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.284  -3.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.138  -4.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.456  -6.050   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.919  -6.149   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.065  -4.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.747  -3.487   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.504  -1.909   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.186  -0.528   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.723  -0.429   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.941   1.935   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.624   3.316   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.161   3.415   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.115   4.623   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.970   4.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.472   5.069   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.258   4.121   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.799   4.612   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.881   3.376   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.659   3.392   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.773   2.120   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.242   2.581   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.436   1.608   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.078   0.111   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.196  -0.949   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.602  -0.328   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.243  -1.826   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.767  -2.264   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.409  -3.762   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.067  -4.200   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.185  -3.141   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.827  -1.644   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.351  -1.205   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.815   3.351   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.292   3.574   0.000  0.00  0.00           O+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   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8   16                                                       
CONECT   16   15    5   17                                                  
CONECT   17   16                                                            
CONECT   18    6   19   30                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19    4   21                                                  
CONECT   21   20    2                                                       
CONECT   22   19   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   18   31   41                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   30   22   42                                                  
CONECT   42   41                                                            
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,2R,3S,7R,11S,14S,15S,16R,20S)-11-phenyl-15-[(2E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0^{2,14}.0^{3,7}.0^{8,13}.0^{16,20}]docos-8(13)-ene-5,9,18,22-tetrone

Traditional Name

(1R,2R,3S,7R,11S,14S,15S,16R,20S)-11-phenyl-15-[(2E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0^{2,14}.0^{3,7}.0^{8,13}.0^{16,20}]docos-8(13)-ene-5,9,18,22-tetrone

CAS Registry Number

Not Available

SMILES

O=C(\C=C\C1=CC=CC=C1)[C@]12[C@H]3CC(=O)O[C@H]3C[C@H]([C@@H]3[C@@H]4OC(=O)C[C@@H]4C4=C(O[C@@H](CC4=O)C4=CC=CC=C4)[C@H]13)C2=O

InChI Identifier

InChI=1S/C34H28O8/c35-22-16-23(18-9-5-2-6-10-18)41-32-28(22)19-14-26(37)42-31(19)29-20-13-24-21(15-27(38)40-24)34(30(29)32,33(20)39)25(36)12-11-17-7-3-1-4-8-17/h1-12,19-21,23-24,29-31H,13-16H2/b12-11+/t19-,20-,21+,23+,24+,29+,30-,31-,34-/m1/s1

InChI Key

YGCDQSYKYWKEBZ-PTTSDXAKSA-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Cinnamic acid or derivatives
Styrene
Dihydropyranone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Benzenoid
Acryloyl-group
Enone
Oxolane
Vinylogous ester
Alpha,beta-unsaturated ketone
Ketone
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen 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	3.65	ChemAxon
pKa (Strongest Acidic)	16.22	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	113.04 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	149.84 m³·mol⁻¹	ChemAxon
Polarizability	57.54 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

C00014741

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

101114932

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ren Y, Yuan C, Qian Y, Chai HB, Chen X, Goetz M, Kinghorn AD: Constituents of an extract of Cryptocarya rubra housed in a repository with cytotoxic and glucose transport inhibitory effects. J Nat Prod. 2014 Mar 28;77(3):550-6. doi: 10.1021/np400809w. Epub 2013 Dec 17. [PubMed:24344605 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone (NP0283044)

MOL for NP0283044 ((1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone)

3D MOL for NP0283044 ((1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone)

3D SDF for NP0283044 ((1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone)

3D-SDF for NP0283044 ((1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone)

PDB for NP0283044 ((1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone)

3D PDB for NP0283044 ((1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone)

SMILES for NP0283044 ((1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone)

INCHI for NP0283044 ((1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone)

Structure for NP0283044 ((1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone)

3D Structure for NP0283044 ((1r,2r,3s,7r,11s,14s,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone)