NP-MRD: Showing NP-Card for (2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal (NP0261093)

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Record Information

Version

2.0

Created at

2022-09-08 03:26:47 UTC

Updated at

2022-09-08 03:26:47 UTC

NP-MRD ID

NP0261093

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal

Description

Morellin belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. (2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal is found in Garcinia hanburyi. (2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal was first documented in 2005 (PMID: 15997152). Based on a literature review very few articles have been published on Morellin (PMID: 17534879).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205262D          

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M  END

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M  END


  Mrv1652309082205262D          

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    2.2894    1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -1.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    2.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    3.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    1.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6128    0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4525    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9714   -0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143    0.3595    0.0000 O   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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 14 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
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  2  0  0  0  0
 15 33  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  2  0  0  0  0
  8 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
  7 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1O[C@@]13C4CC(C=C1C2=O)C(=O)C3(C\C=C(\C)C=O)OC4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19?,23?,32?,33-/m1/s1

> <INCHI_KEY>
COQAPWLZSHQTKA-PYOCCJRJSA-N

> <FORMULA>
C33H36O7

> <MOLECULAR_WEIGHT>
544.644

> <EXACT_MASS>
544.246103499

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.75382630267152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[(2S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal

> <JCHEM_LOGP>
5.887472891333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.743409114296796

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.582144843800686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9671056194014995

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
154.5106

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[(2S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      13.160  -1.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.117  -2.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.577  -3.659   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.614  -1.853   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.130  -0.305   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.149   1.381   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.640   1.768   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.050   3.253   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.969   4.350   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.420   5.863   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.479   3.963   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.069   2.479   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.525   2.169   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.109   3.046   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.929   4.500   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.093   5.885   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.607   5.332   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.054   3.811   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.058   2.035   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.067   0.829   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.580   0.024   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.986  -0.673   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.005   1.938   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.274   2.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.991   1.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.434   0.182   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.383  -1.357   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.690  -2.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.025  -2.083   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.974  -3.622   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.426   4.301   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.939   4.868   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.415   5.106   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.782   6.654   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.540   3.640   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.621   2.542   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.211   1.058   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.778   0.558   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.880  -0.445   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.720   0.671   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   33                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19   24                                             
CONECT   15   14   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   14   25   31                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   24   17   32                                                  
CONECT   32   31                                                            
CONECT   33   15   11   34                                                  
CONECT   34   33                                                            
CONECT   35    8   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37    7                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₆O₇

Average Mass

544.6440 Da

Monoisotopic Mass

544.24610 Da

IUPAC Name

(2Z)-4-[(2S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1O[C@@]13C4CC(C=C1C2=O)C(=O)C3(C\C=C(\C)C=O)OC4(C)C

InChI Identifier

InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19?,23?,32?,33-/m1/s1

InChI Key

COQAPWLZSHQTKA-PYOCCJRJSA-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 hanburyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl ketone
Alkyl aryl ether
Oxepane
Cyclohexenone
Benzenoid
Vinylogous acid
Alpha,beta-unsaturated aldehyde
Oxolane
Enal
Ketone
Oxacycle
Dialkyl ether
Ether
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Organooxygen compound
Hydrocarbon derivative
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	5.89	ChemAxon
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	154.51 m³·mol⁻¹	ChemAxon
Polarizability	58.75 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

C00002967

Chemspider ID

4444974

KEGG Compound ID

C10085

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281655

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rajagopal Rao D, Gurudutt KN, Mamatha S, Mohan Rao LJ: Guttiferic acid, a novel rearrangement product from minor chromenoxanthone pigments of Garcinia morella Desr. Magn Reson Chem. 2007 Jul;45(7):578-82. doi: 10.1002/mrc.2011. [PubMed:17534879 ]
Sukpondma Y, Rukachaisirikul V, Phongpaichit S: Antibacterial caged-tetraprenylated xanthones from the fruits of Garcinia hanburyi. Chem Pharm Bull (Tokyo). 2005 Jul;53(7):850-2. doi: 10.1248/cpb.53.850. [PubMed:15997152 ]
LOTUS database [Link]

Showing NP-Card for (2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal (NP0261093)

MOL for NP0261093 ((2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal)

3D MOL for NP0261093 ((2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal)

3D SDF for NP0261093 ((2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal)

3D-SDF for NP0261093 ((2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal)

PDB for NP0261093 ((2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal)

3D PDB for NP0261093 ((2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal)

SMILES for NP0261093 ((2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal)

INCHI for NP0261093 ((2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal)

Structure for NP0261093 ((2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal)

3D Structure for NP0261093 ((2z)-4-[(2s)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal)