NP-MRD: Showing NP-Card for (3s)-3-methyl-4-[3,5,11,13-tetrahydroxy-12-(3-methylbut-2-en-1-yl)-4,10-bis[(2s)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-2-one (NP0230849)

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Record Information

Version

2.0

Created at

2022-09-06 11:26:09 UTC

Updated at

2022-09-06 11:26:09 UTC

NP-MRD ID

NP0230849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(2S)-2-methyl-1-{3,5,11,13-tetrahydroxy-10-[(2S)-2-methyl-3-oxobutyl]-4-(3-methylbut-2-en-1-yl)-12-[(2S)-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. (3s)-3-methyl-4-[3,5,11,13-tetrahydroxy-12-(3-methylbut-2-en-1-yl)-4,10-bis[(2s)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-2-one is found in Achyrocline satureioides. Based on a literature review very few articles have been published on (2S)-2-methyl-1-{3,5,11,13-tetrahydroxy-10-[(2S)-2-methyl-3-oxobutyl]-4-(3-methylbut-2-en-1-yl)-12-[(2S)-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


  Mrv1652309062213262D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062213262D          

 40 42  0  0  1  0            999 V2000
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    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    0.9629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1168    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   -3.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -3.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    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
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 29 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 19 37  2  0  0  0  0
 37 38  1  0  0  0  0
 17 38  2  0  0  0  0
 38 39  1  0  0  0  0
  7 39  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230849

> <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](C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O8/c1-9-15(5)25(34)23-29(38)20(13-17(7)18(8)33)31-22(30(23)39)21-27(36)19(12-11-14(3)4)28(37)24(32(21)40-31)26(35)16(6)10-2/h11,15-17,36-39H,9-10,12-13H2,1-8H3/t15-,16-,17-/m0/s1

> <INCHI_KEY>
PFTSKQQONBRAAH-ULQDDVLXSA-N

> <FORMULA>
C32H40O8

> <MOLECULAR_WEIGHT>
552.664

> <EXACT_MASS>
552.272318248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.248006434966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
9.061958183000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.288702587742899

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.059130237370034

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8652496800377576

> <JCHEM_POLAR_SURFACE_AREA>
145.26999999999998

> <JCHEM_REFRACTIVITY>
155.83780000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.387  -5.069   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.119  -5.389   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.150  -4.245   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.674  -2.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.656  -4.565   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.132  -6.030   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.687  -3.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.211  -1.956   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.704  -1.636   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.241  -0.812   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.765   0.653   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.796   1.797   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.302   1.477   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.320   3.262   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.813   3.582   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.350   4.406   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.747  -1.132   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.993  -0.227   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.239  -1.132   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.746  -0.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.221   0.653   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.728   0.973   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.191   1.797   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.685   1.477   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.667   3.262   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.636   4.406   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.776  -1.956   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.282  -1.636   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.300  -3.421   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.331  -4.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.855  -6.030   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.885  -7.174   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.409  -8.639   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.392  -6.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.794  -3.741   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.318  -5.206   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.763  -2.597   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.223  -2.597   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.193  -3.741   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.669  -5.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   39                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10   18   38                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   20   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   19   38                                                  
CONECT   38   37   17   39                                                  
CONECT   39   38    7   40                                                  
CONECT   40   39                                                            
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

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

Traditional Name

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

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](C)C(C)=O

InChI Identifier

InChI=1S/C32H40O8/c1-9-15(5)25(34)23-29(38)20(13-17(7)18(8)33)31-22(30(23)39)21-27(36)19(12-11-14(3)4)28(37)24(32(21)40-31)26(35)16(6)10-2/h11,15-17,36-39H,9-10,12-13H2,1-8H3/t15-,16-,17-/m0/s1

InChI Key

PFTSKQQONBRAAH-ULQDDVLXSA-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 alkyl ketone
Aryl ketone
Benzenoid
Heteroaromatic compound
Vinylogous acid
Furan
Ketone
Oxacycle
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	9.06	ChemAxon
pKa (Strongest Acidic)	7.06	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.27 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	155.84 m³·mol⁻¹	ChemAxon
Polarizability	61.25 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

163105502

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-3-methyl-4-[3,5,11,13-tetrahydroxy-12-(3-methylbut-2-en-1-yl)-4,10-bis[(2s)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-2-one (NP0230849)

MOL for NP0230849 ((3s)-3-methyl-4-[3,5,11,13-tetrahydroxy-12-(3-methylbut-2-en-1-yl)-4,10-bis[(2s)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-2-one)

3D MOL for NP0230849 ((3s)-3-methyl-4-[3,5,11,13-tetrahydroxy-12-(3-methylbut-2-en-1-yl)-4,10-bis[(2s)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-2-one)

3D SDF for NP0230849 ((3s)-3-methyl-4-[3,5,11,13-tetrahydroxy-12-(3-methylbut-2-en-1-yl)-4,10-bis[(2s)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-2-one)

3D-SDF for NP0230849 ((3s)-3-methyl-4-[3,5,11,13-tetrahydroxy-12-(3-methylbut-2-en-1-yl)-4,10-bis[(2s)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-2-one)

PDB for NP0230849 ((3s)-3-methyl-4-[3,5,11,13-tetrahydroxy-12-(3-methylbut-2-en-1-yl)-4,10-bis[(2s)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-2-one)

3D PDB for NP0230849 ((3s)-3-methyl-4-[3,5,11,13-tetrahydroxy-12-(3-methylbut-2-en-1-yl)-4,10-bis[(2s)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-2-one)

SMILES for NP0230849 ((3s)-3-methyl-4-[3,5,11,13-tetrahydroxy-12-(3-methylbut-2-en-1-yl)-4,10-bis[(2s)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-2-one)

INCHI for NP0230849 ((3s)-3-methyl-4-[3,5,11,13-tetrahydroxy-12-(3-methylbut-2-en-1-yl)-4,10-bis[(2s)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-2-one)

Structure for NP0230849 ((3s)-3-methyl-4-[3,5,11,13-tetrahydroxy-12-(3-methylbut-2-en-1-yl)-4,10-bis[(2s)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-2-one)

3D Structure for NP0230849 ((3s)-3-methyl-4-[3,5,11,13-tetrahydroxy-12-(3-methylbut-2-en-1-yl)-4,10-bis[(2s)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-2-one)