NP-MRD: Showing NP-Card for 4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal (NP0230301)

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Record Information

Version

2.0

Created at

2022-09-06 10:42:41 UTC

Updated at

2022-09-06 10:42:41 UTC

NP-MRD ID

NP0230301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal

Description

4-[7-(3,7-Dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]Octadeca-4,6,8,11-tetraen-15-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-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal is found in Garcinia hanburyi. 4-[7-(3,7-Dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]Octadeca-4,6,8,11-tetraen-15-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


  Mrv1533004171521532D          

 45 49  0  0  0  0            999 V2000
    8.1881   -2.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 37 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
M  END


  Mrv1533004171521532D          

 45 49  0  0  0  0            999 V2000
    8.1881   -2.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7597   -1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916    0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -3.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -3.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -0.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    1.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -0.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -4.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -1.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7591   -2.6519    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  6 44  1  0  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC34C5CC(C=C3C(=O)C2=C1O)C(=O)C4(CC=C(C)C=O)OC5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O7/c1-21(2)10-9-11-23(5)13-15-26-31(40)27(14-12-22(3)4)34-30(32(26)41)33(42)28-18-25-19-29-36(7,8)45-37(35(25)43,38(28,29)44-34)17-16-24(6)20-39/h10,12-13,16,18,20,25,29,40-41H,9,11,14-15,17,19H2,1-8H3

> <INCHI_KEY>
KYPSMUUXSFJTAR-UHFFFAOYSA-N

> <FORMULA>
C38H46O7

> <MOLECULAR_WEIGHT>
614.779

> <EXACT_MASS>
614.324353821

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.73315554283741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
8.071565442

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.296013219980962

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.567785110191137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0157707039805715

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
180.14350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      15.284  -4.951   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.951  -4.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.951  -2.641   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.618  -1.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.619  -0.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.285   0.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.951  -0.329   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.571   0.468   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.028  -0.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.686  -1.503   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.913  -2.497   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.214  -1.957   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.149  -3.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.418  -4.660   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.208  -6.186   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.782  -6.767   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.424  -7.130   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.085  -0.910   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.168  -1.168   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.144  -0.397   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.919  -0.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.696   0.332   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.671   1.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.486   2.130   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.677   1.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.246   1.611   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.497   3.232   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.428   0.592   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.899   1.046   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.344   2.576   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.110  -1.066   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.805  -1.281   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.292  -1.772   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.983  -2.117   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.755  -3.577   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.936  -4.881   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.397  -4.824   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.656  -6.242   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.837  -7.546   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.370  -2.987   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.030  -2.341   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.773  -3.801   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.504  -3.137   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.286   1.980   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.617  -4.950   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   44                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25   33                                             
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   18   29                                                  
CONECT   29   28    9   30                                                  
CONECT   30   29                                                            
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   20   34   40                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   33   41                                                       
CONECT   41   40   21   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    6                                                            
CONECT   45    2                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆O₇

Average Mass

614.7790 Da

Monoisotopic Mass

614.32435 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC34C5CC(C=C3C(=O)C2=C1O)C(=O)C4(CC=C(C)C=O)OC5(C)C

InChI Identifier

InChI=1S/C38H46O7/c1-21(2)10-9-11-23(5)13-15-26-31(40)27(14-12-22(3)4)34-30(32(26)41)33(42)28-18-25-19-29-36(7,8)45-37(35(25)43,38(28,29)44-34)17-16-24(6)20-39/h10,12-13,16,18,20,25,29,40-41H,9,11,14-15,17,19H2,1-8H3

InChI Key

KYPSMUUXSFJTAR-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 hanburyi	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
Aryl ketone
Alkyl aryl ether
Phenol
Oxepane
Cyclohexenone
Benzenoid
Vinylogous acid
Alpha,beta-unsaturated aldehyde
Oxolane
Enal
Ketone
Ether
Dialkyl ether
Oxacycle
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
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	6.01	ALOGPS
logP	8.07	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.57	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	180.14 m³·mol⁻¹	ChemAxon
Polarizability	69.73 Å³	ChemAxon
Number of Rings	5	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

85052325

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal (NP0230301)

MOL for NP0230301 (4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

3D MOL for NP0230301 (4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

3D SDF for NP0230301 (4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

3D-SDF for NP0230301 (4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

PDB for NP0230301 (4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

3D PDB for NP0230301 (4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

SMILES for NP0230301 (4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

INCHI for NP0230301 (4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

Structure for NP0230301 (4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

3D Structure for NP0230301 (4-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)