NP-MRD: Showing NP-Card for 4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal (NP0148491)

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Record Information

Version

2.0

Created at

2022-09-02 04:15:08 UTC

Updated at

2022-09-02 04:15:09 UTC

NP-MRD ID

NP0148491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal

Description

4-[11-Hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]Henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. 4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal is found in Garcinia gaudichaudii. 4-[11-Hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]Henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231522102D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004231522102D          

 41 46  0  0  0  0            999 V2000
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    4.0288   -1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    1.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    0.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    2.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    3.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -1.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    0.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7553    0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6260    0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2472   -0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7603    1.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  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  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 34  1  0  0  0  0
 16 34  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  5 36  1  0  0  0  0
 13 36  2  0  0  0  0
  8 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
  2 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2OC(CC2=C(O)C2=C1OC13C4CC(C=C1C2=O)C(=O)C3(CC=C(C)C=O)OC4(C)C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O8/c1-16(2)8-9-19-27-20(14-23(39-27)30(4,5)38)25(35)24-26(36)21-12-18-13-22-31(6,7)41-32(29(18)37,11-10-17(3)15-34)33(21,22)40-28(19)24/h8,10,12,15,18,22-23,35,38H,9,11,13-14H2,1-7H3

> <INCHI_KEY>
QOSIIPFIQGNGLK-UHFFFAOYSA-N

> <FORMULA>
C33H38O8

> <MOLECULAR_WEIGHT>
562.659

> <EXACT_MASS>
562.256668184

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
61.12702759911292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.935883481000001

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.743016571329994

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.843415885609975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106445716807631

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
154.9095

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      11.572   6.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.805   5.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.579   4.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.787   2.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.721   1.091   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.208   0.689   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.501   1.526   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.696   0.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.142  -0.882   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.604  -0.799   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.513  -1.886   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.047  -3.383   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.026  -1.485   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.995  -2.667   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.393  -4.259   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.520  -2.083   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.726  -3.459   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.302  -2.831   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.744  -1.315   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.680   0.416   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.553   1.537   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.263   3.148   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.939   2.044   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.553   0.349   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.863  -0.600   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.496   1.345   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.745   2.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.447   3.947   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.990   4.445   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.607   4.960   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.309   6.471   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.006  -1.971   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.580  -2.684   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.726  -0.613   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.065   0.333   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.630   0.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.343   0.996   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.969   1.181   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.262  -0.338   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.353   2.671   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.265   5.486   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   36                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   34                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   32   34                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   25   18   33                                                  
CONECT   33   32                                                            
CONECT   34   25   16   20   35                                             
CONECT   35   34   36                                                       
CONECT   36   35    5   13                                                  
CONECT   37    8   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41    2                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈O₈

Average Mass

562.6590 Da

Monoisotopic Mass

562.25667 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2OC(CC2=C(O)C2=C1OC13C4CC(C=C1C2=O)C(=O)C3(CC=C(C)C=O)OC4(C)C)C(C)(C)O

InChI Identifier

InChI=1S/C33H38O8/c1-16(2)8-9-19-27-20(14-23(39-27)30(4,5)38)25(35)24-26(36)21-12-18-13-22-31(6,7)41-32(29(18)37,11-10-17(3)15-34)33(21,22)40-28(19)24/h8,10,12,15,18,22-23,35,38H,9,11,13-14H2,1-7H3

InChI Key

QOSIIPFIQGNGLK-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

Species Name	Source	Reference
Garcinia gaudichaudii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Furanochromone
Chromone
Aromatic monoterpenoid
Monoterpenoid
Coumaran
Aryl ketone
Alkyl aryl ether
Cyclohexenone
Oxepane
Benzenoid
Alpha,beta-unsaturated aldehyde
Enal
Vinylogous acid
Tetrahydrofuran
Tertiary alcohol
Ketone
Oxacycle
Ether
Dialkyl ether
Aldehyde
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
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	4.19	ALOGPS
logP	4.94	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	154.91 m³·mol⁻¹	ChemAxon
Polarizability	61.13 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

73657203

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal (NP0148491)

MOL for NP0148491 (4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal)

3D MOL for NP0148491 (4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal)

3D SDF for NP0148491 (4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal)

3D-SDF for NP0148491 (4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal)

PDB for NP0148491 (4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal)

3D PDB for NP0148491 (4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal)

SMILES for NP0148491 (4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal)

INCHI for NP0148491 (4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal)

Structure for NP0148491 (4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal)

3D Structure for NP0148491 (4-[11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁶,¹⁰]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal)