NP-MRD: Showing NP-Card for (2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one (NP0323354)

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Record Information

Version

1.0

Created at

2022-09-12 02:43:08 UTC

Updated at

2022-09-12 02:43:08 UTC

NP-MRD ID

NP0323354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one

Description

(2S,4'aS,9'aS)-3',4'a,5',6,7',8-hexamethoxy-4',6',7-tris(propan-2-yl)-2',3,4,4'a,9',9'a-hexahydrospiro[1-benzopyran-2,1'-xanthene]-2'-one belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. (2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one is found in Uvaria scheffleri. Based on a literature review very few articles have been published on (2S,4'aS,9'aS)-3',4'a,5',6,7',8-hexamethoxy-4',6',7-tris(propan-2-yl)-2',3,4,4'a,9',9'a-hexahydrospiro[1-benzopyran-2,1'-xanthene]-2'-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122204432D          

 45 49  0  0  1  0            999 V2000
    1.6776    3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    3.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 44  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309122204432D          

 45 49  0  0  1  0            999 V2000
    1.6776    3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    3.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    2.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    3.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    3.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4188    2.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    1.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    1.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042   -0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006   -1.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265    1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451    1.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    1.4391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5667    1.5674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8630    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108   -0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -0.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005    0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    1.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    1.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    1.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    2.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
 26 25  1  1  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 27 43  1  6  0  0  0
 27 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0323354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(O[C@@]3(OC)[C@@H](C2)[C@@]2(CCC4=CC(OC)=C(C(C)C)C(OC)=C4O2)C(=O)C(OC)=C3C(C)C)C(OC)=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O9/c1-18(2)26-23(38-7)15-21-13-14-35(44-29(21)31(26)40-9)25-17-22-16-24(39-8)27(19(3)4)32(41-10)30(22)45-36(25,43-12)28(20(5)6)33(42-11)34(35)37/h15-16,18-20,25H,13-14,17H2,1-12H3/t25-,35-,36-/m0/s1

> <INCHI_KEY>
JTSFHYGCFPAFLN-QCDRQXDQSA-N

> <FORMULA>
C36H48O9

> <MOLECULAR_WEIGHT>
624.771

> <EXACT_MASS>
624.329833126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.5367431501653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4'aS,9'aS)-3',4'a,5',6,7',8-hexamethoxy-4',6',7-tris(propan-2-yl)-2',3,4,4'a,9',9'a-hexahydrospiro[1-benzopyran-2,1'-xanthene]-2'-one

> <JCHEM_LOGP>
7.611581615000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8851927064958187

> <JCHEM_POLAR_SURFACE_AREA>
90.91000000000003

> <JCHEM_REFRACTIVITY>
172.1506

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4'aS,9'aS)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthene]-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       3.132   7.237   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.653   6.998   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.206   5.561   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.727   5.321   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.695   6.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.217   6.279   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.142   7.956   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.280   3.884   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.248   5.082   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.770   4.842   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.802   3.644   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.355   2.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.387   1.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.940  -0.428   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.461  -0.667   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.014  -2.104   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.536  -2.344   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.429   0.530   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.951   0.291   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.504  -1.146   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.919   1.489   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.876   1.968   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.844   3.165   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.291   4.603   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.866   1.249   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.312   2.686   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.791   2.926   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.344   1.489   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.376   0.291   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.855   0.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.887  -0.667   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.366  -0.428   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.602  -1.625   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.049  -3.063   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.188   1.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.709   1.249   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.262   2.686   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.677   0.051   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.780   2.207   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.227   3.644   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.195   4.842   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.302   1.968   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.270   3.165   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.238   4.363   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.717   4.603   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   11   26                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   12   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   13   26                                                       
CONECT   26   25    8   27                                                  
CONECT   27   26   28   43   44                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   30   43                                                  
CONECT   43   42   27                                                       
CONECT   44   27    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈O₉

Average Mass

624.7710 Da

Monoisotopic Mass

624.32983 Da

IUPAC Name

(2S,4'aS,9'aS)-3',4'a,5',6,7',8-hexamethoxy-4',6',7-tris(propan-2-yl)-2',3,4,4'a,9',9'a-hexahydrospiro[1-benzopyran-2,1'-xanthene]-2'-one

Traditional Name

(2S,4'aS,9'aS)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthene]-2'-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(O[C@@]3(OC)[C@@H](C2)[C@@]2(CCC4=CC(OC)=C(C(C)C)C(OC)=C4O2)C(=O)C(OC)=C3C(C)C)C(OC)=C1C(C)C

InChI Identifier

InChI=1S/C36H48O9/c1-18(2)26-23(38-7)15-21-13-14-35(44-29(21)31(26)40-9)25-17-22-16-24(39-8)27(19(3)4)32(41-10)30(22)45-36(25,43-12)28(20(5)6)33(42-11)34(35)37/h15-16,18-20,25H,13-14,17H2,1-12H3/t25-,35-,36-/m0/s1

InChI Key

JTSFHYGCFPAFLN-QCDRQXDQSA-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
Uvaria scheffleri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Anisole
Alkyl aryl ether
Ketal
Cyclohexenone
Benzenoid
Ketone
Oxacycle
Acetal
Ether
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	7.61	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	90.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.15 m³·mol⁻¹	ChemAxon
Polarizability	68.54 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

163044836

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one (NP0323354)

MOL for NP0323354 ((2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one)

3D MOL for NP0323354 ((2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one)

3D SDF for NP0323354 ((2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one)

3D-SDF for NP0323354 ((2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one)

PDB for NP0323354 ((2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one)

3D PDB for NP0323354 ((2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one)

SMILES for NP0323354 ((2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one)

INCHI for NP0323354 ((2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one)

Structure for NP0323354 ((2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one)

3D Structure for NP0323354 ((2s,4'as,9'as)-4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one)