NP-MRD: Showing NP-Card for (2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal (NP0218761)

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Record Information

Version

2.0

Created at

2022-09-05 19:32:01 UTC

Updated at

2022-09-05 19:32:01 UTC

NP-MRD ID

NP0218761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal

Description

(2E)-4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]Henicosa-4(12),5(9),10-trien-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. (2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal is found in Garcinia scortechinii. Based on a literature review very few articles have been published on (2E)-4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]Henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052221322D          

 43 48  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052221322D          

 43 48  0  0  1  0            999 V2000
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   -0.8552   -1.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3931    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.7384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4238    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    0.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    0.3698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6613    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    2.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -0.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -0.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6250    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -2.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732   -1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184   -1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993   -1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087   -2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    1.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646    0.6173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6788    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843   -0.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -2.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -0.9422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1414   -1.3260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0675   -2.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 17  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 39  1  1  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0218761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@]12C[C@@H]3C(C)(C)O[C@](C\C=C(/C)C=O)(C1=O)[C@@]31OC3=C(C(=O)[C@H]1[C@@H]2O)C(O)=C(CC=C(C)C)C1=C3C(C)(C)[C@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O9/c1-16(2)10-11-19-24(36)21-25(37)22-28(38)32(40-9)14-20-31(7,8)43-33(29(32)39,13-12-17(3)15-35)34(20,22)42-27(21)23-26(19)41-18(4)30(23,5)6/h10,12,15,18,20,22,28,36,38H,11,13-14H2,1-9H3/b17-12+/t18-,20+,22-,28-,32-,33+,34+/m0/s1

> <INCHI_KEY>
YMQQTJLXOYGJQT-YQOCDVSQSA-N

> <FORMULA>
C34H42O9

> <MOLECULAR_WEIGHT>
594.701

> <EXACT_MASS>
594.282882932

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.716949520466144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0^{2,14}.0^{2,18}.0^{4,12}.0^{5,9}]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal

> <JCHEM_LOGP>
4.999025504000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.952798710067846

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.138441457372111

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5363648994160206

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
159.8153

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0^{2,14}.0^{2,18}.0^{4,12}.0^{5,9}]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.234  -3.800   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.596  -2.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.481  -1.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.734   0.381   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.076   1.378   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.791   2.557   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.027   3.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.301   3.643   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.490   1.250   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.473   0.690   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.234   2.029   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.774   2.039   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.536   3.378   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.757   4.707   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.076   3.388   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.837   4.727   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.672  -0.440   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.207  -0.567   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.474  -0.001   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.033   0.190   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.261  -0.784   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.032  -2.307   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.237  -3.267   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.008  -4.790   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.670  -2.704   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.874  -3.664   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.308  -3.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.512  -4.060   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.945  -3.497   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.283  -5.583   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.899  -1.181   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.695  -0.221   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.235   1.221   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.745   1.608   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.465   2.744   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.774   1.152   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.734   2.357   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.184  -0.332   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.625  -2.898   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.313  -4.406   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.528  -1.759   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.264  -2.475   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.126  -3.965   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17   42                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   17   19                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   10    3   18                                                  
CONECT   18   17                                                            
CONECT   19   10    5   20   41                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23   39                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32   38                                                  
CONECT   32   31   21   33                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31                                                       
CONECT   39   22   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   19   42                                                  
CONECT   42   41    3   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₂O₉

Average Mass

594.7010 Da

Monoisotopic Mass

594.28288 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@]12C[C@@H]3C(C)(C)O[C@](C\C=C(/C)C=O)(C1=O)[C@@]31OC3=C(C(=O)[C@H]1[C@@H]2O)C(O)=C(CC=C(C)C)C1=C3C(C)(C)[C@H](C)O1

InChI Identifier

InChI=1S/C34H42O9/c1-16(2)10-11-19-24(36)21-25(37)22-28(38)32(40-9)14-20-31(7,8)43-33(29(32)39,13-12-17(3)15-35)34(20,22)42-27(21)23-26(19)41-18(4)30(23,5)6/h10,12,15,18,20,22,28,36,38H,11,13-14H2,1-9H3/b17-12+/t18-,20+,22-,28-,32-,33+,34+/m0/s1

InChI Key

YMQQTJLXOYGJQT-YQOCDVSQSA-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 scortechinii	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
Chromone
Aromatic monoterpenoid
Monoterpenoid
Coumaran
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Oxepane
Benzenoid
Vinylogous acid
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Tetrahydrofuran
Ketone
Secondary alcohol
Ether
Dialkyl ether
Oxacycle
Aldehyde
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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	ChemAxon
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	159.82 m³·mol⁻¹	ChemAxon
Polarizability	63.72 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

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PubChem Compound

163195672

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Showing NP-Card for (2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal (NP0218761)

MOL for NP0218761 ((2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal)

3D MOL for NP0218761 ((2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal)

3D SDF for NP0218761 ((2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal)

3D-SDF for NP0218761 ((2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal)

PDB for NP0218761 ((2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal)

3D PDB for NP0218761 ((2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal)

SMILES for NP0218761 ((2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal)

INCHI for NP0218761 ((2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal)

Structure for NP0218761 ((2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal)

3D Structure for NP0218761 ((2e)-4-[(1r,2r,7s,14s,15s,16s,18s)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal)