NP-MRD: Showing NP-Card for (2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one (NP0294909)

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Record Information

Version

2.0

Created at

2022-09-10 03:39:36 UTC

Updated at

2022-09-10 03:39:36 UTC

NP-MRD ID

NP0294909

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one

Description

(2R)-2-methyl-1-{3,5,11,13-tetrahydroxy-10-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-4-(3-methylbut-2-en-1-yl)-12-[(2R)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}butan-1-one belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. (2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one is found in Achyrocline satureioides. Based on a literature review very few articles have been published on (2R)-2-methyl-1-{3,5,11,13-tetrahydroxy-10-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-4-(3-methylbut-2-en-1-yl)-12-[(2R)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}butan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205392D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309102205392D          

 40 42  0  0  1  0            999 V2000
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    2.6435    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -1.7698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5017   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 32 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 22 40  2  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC1=C2C(O)=C(C(=O)[C@H](C)CC)C(O)=C1C[C@@H](O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O8/c1-9-16(7)25(34)23-29(38)19(13-20(33)15(5)6)31-22(30(23)39)21-27(36)18(12-11-14(3)4)28(37)24(32(21)40-31)26(35)17(8)10-2/h11,16-17,20,33,36-39H,5,9-10,12-13H2,1-4,6-8H3/t16-,17-,20-/m1/s1

> <INCHI_KEY>
WXPMFVVMYYHSEH-MBOZVWFJSA-N

> <FORMULA>
C32H40O8

> <MOLECULAR_WEIGHT>
552.664

> <EXACT_MASS>
552.272318248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.50665033016156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2R)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one

> <JCHEM_LOGP>
8.662719030333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.43978450472088

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.151986710297169

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8600934763433825

> <JCHEM_POLAR_SURFACE_AREA>
148.42999999999998

> <JCHEM_REFRACTIVITY>
156.48940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2R)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      10.327  -4.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.820  -3.944   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.790  -5.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.344  -2.479   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.375  -1.335   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.838  -2.159   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.899   0.130   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.947   3.059   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.471   4.524   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.454   2.739   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.930   1.274   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.484   3.883   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.990   3.563   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.935   3.699   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.610  -1.280   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.382  -2.159   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.124  -2.479   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.412  -3.304   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.936  -4.768   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.919  -2.984   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.949  -4.128   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.234   2.739   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.264   3.883   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.770   3.563   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.788   5.348   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.285   3.699   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   40                                                  
CONECT   20   19    7   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   23   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   22   19                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀O₈

Average Mass

552.6640 Da

Monoisotopic Mass

552.27232 Da

IUPAC Name

(2R)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2R)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC1=C2C(O)=C(C(=O)[C@H](C)CC)C(O)=C1C[C@@H](O)C(C)=C

InChI Identifier

InChI=1S/C32H40O8/c1-9-16(7)25(34)23-29(38)19(13-20(33)15(5)6)31-22(30(23)39)21-27(36)18(12-11-14(3)4)28(37)24(32(21)40-31)26(35)17(8)10-2/h11,16-17,20,33,36-39H,5,9-10,12-13H2,1-4,6-8H3/t16-,17-,20-/m1/s1

InChI Key

WXPMFVVMYYHSEH-MBOZVWFJSA-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
Achyrocline satureioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
Butyrophenone
Aryl ketone
Aryl alkyl ketone
Benzenoid
Furan
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxide
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	8.66	ChemAxon
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	148.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	156.49 m³·mol⁻¹	ChemAxon
Polarizability	61.51 Å³	ChemAxon
Number of Rings	3	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

162896613

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one (NP0294909)

MOL for NP0294909 ((2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one)

3D MOL for NP0294909 ((2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one)

3D SDF for NP0294909 ((2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one)

3D-SDF for NP0294909 ((2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one)

PDB for NP0294909 ((2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one)

3D PDB for NP0294909 ((2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one)

SMILES for NP0294909 ((2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one)

INCHI for NP0294909 ((2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one)

Structure for NP0294909 ((2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one)

3D Structure for NP0294909 ((2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one)