NP-MRD: Showing NP-Card for (2z)-4-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid (NP0296668)

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Record Information

Version

2.0

Created at

2022-09-10 06:23:25 UTC

Updated at

2022-09-10 06:23:25 UTC

NP-MRD ID

NP0296668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-4-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid

Description

(2Z)-4-[(1S,2S,9R,17S,19R)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid 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-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid is found in Garcinia lateriflora. Based on a literature review very few articles have been published on (2Z)-4-[(1S,2S,9R,17S,19R)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102208232D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309102208232D          

 42 47  0  0  1  0            999 V2000
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    4.0310    1.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    1.6316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7118    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    3.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    2.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7075    2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    1.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1790    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    1.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    1.5699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6698    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -0.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.9447    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
    1.0422    2.6261    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
    4.7033    3.5689    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  1  0  0  0  0  0  0  0  0  0
    8.6081    1.7248    0.0000 O   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
    8.4393    0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9891   -0.2386    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
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  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  6  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
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  2  0  0  0  0
 15 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
  7 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2OC(C)(C)[C@H](O)CC2=C(O)C2=C1O[C@@]13[C@H]4C[C@@H](C=C1C2=O)C(=O)[C@]3(C\C=C(\C)C(O)=O)OC4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O9/c1-15(2)8-9-18-26-19(14-22(34)31(6,7)40-26)24(35)23-25(36)20-12-17-13-21-30(4,5)42-32(28(17)37,11-10-16(3)29(38)39)33(20,21)41-27(18)23/h8,10,12,17,21-22,34-35H,9,11,13-14H2,1-7H3,(H,38,39)/b16-10-/t17-,21+,22-,32+,33-/m1/s1

> <INCHI_KEY>
JNRCOMNMKDSUEF-XNXOUGBGSA-N

> <FORMULA>
C33H38O9

> <MOLECULAR_WEIGHT>
578.658

> <EXACT_MASS>
578.251582804

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.0460774890322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[(1S,2S,9R,17S,19R)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid

> <JCHEM_LOGP>
5.094499733333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.84406422795499

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7740427712492095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3348424478930063

> <JCHEM_POLAR_SURFACE_AREA>
139.58999999999997

> <JCHEM_REFRACTIVITY>
155.83490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[(1S,2S,9R,17S,19R)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid

> <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      12.733  -3.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.215  -2.102   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.212  -0.928   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.700  -1.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.156  -0.302   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      11.422   5.869   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       5.002  -0.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.510   0.084   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       4.984   1.064   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.396   0.139   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.310  -1.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.598  -2.243   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.935  -2.093   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.647  -1.249   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.848  -3.630   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.426   4.301   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.946   4.902   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.415   5.106   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.780   6.662   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.540   3.640   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.621   2.542   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.069   3.220   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.211   1.058   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.753   0.453   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.913  -0.445   0.000  0.00  0.00           C+0
HETATM   42  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   42                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   34                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19   24                                             
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
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   32                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24   17   33                                                  
CONECT   33   32                                                            
CONECT   34   15   11   35                                                  
CONECT   35   34                                                            
CONECT   36    8   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39    7                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
(2Z)-4-[(1S,2S,9R,17S,19R)-9,12-Dihydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0,.0,.0,.0,]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoate	Generator

Chemical Formula

C₃₃H₃₈O₉

Average Mass

578.6580 Da

Monoisotopic Mass

578.25158 Da

IUPAC Name

(2Z)-4-[(1S,2S,9R,17S,19R)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2OC(C)(C)[C@H](O)CC2=C(O)C2=C1O[C@@]13[C@H]4C[C@@H](C=C1C2=O)C(=O)[C@]3(C\C=C(\C)C(O)=O)OC4(C)C

InChI Identifier

InChI=1S/C33H38O9/c1-15(2)8-9-18-26-19(14-22(34)31(6,7)40-26)24(35)23-25(36)20-12-17-13-21-30(4,5)42-32(28(17)37,11-10-16(3)29(38)39)33(20,21)41-27(18)23/h8,10,12,17,21-22,34-35H,9,11,13-14H2,1-7H3,(H,38,39)/b16-10-/t17-,21+,22-,32+,33-/m1/s1

InChI Key

JNRCOMNMKDSUEF-XNXOUGBGSA-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 lateriflora	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
Cyclohexenone
Oxepane
Benzenoid
Vinylogous acid
Tetrahydrofuran
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen 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	5.09	ChemAxon
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	155.83 m³·mol⁻¹	ChemAxon
Polarizability	61.05 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

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

163190381

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-4-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid (NP0296668)

MOL for NP0296668 ((2z)-4-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid)

3D MOL for NP0296668 ((2z)-4-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid)

3D SDF for NP0296668 ((2z)-4-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid)

3D-SDF for NP0296668 ((2z)-4-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid)

PDB for NP0296668 ((2z)-4-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid)

3D PDB for NP0296668 ((2z)-4-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid)

SMILES for NP0296668 ((2z)-4-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid)

INCHI for NP0296668 ((2z)-4-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid)

Structure for NP0296668 ((2z)-4-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid)

3D Structure for NP0296668 ((2z)-4-[(1s,2s,9r,17s,19r)-9,12-dihydroxy-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),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid)