NP-MRD: Showing NP-Card for (1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione (NP0230523)

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Record Information

Version

2.0

Created at

2022-09-06 10:59:56 UTC

Updated at

2022-09-06 10:59:56 UTC

NP-MRD ID

NP0230523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione

Description

(1S,2S,8S,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]Docosa-4(13),5,9,11,15-pentaene-14,18-dione 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. (1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione is found in Garcinia hanburyi. Based on a literature review very few articles have been published on (1S,2S,8S,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]Docosa-4(13),5,9,11,15-pentaene-14,18-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062212592D          

 38 43  0  0  1  0            999 V2000
    5.6294   -2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    2.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    3.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.6352   -0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    0.0921    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
    2.6970    0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -1.1107    0.0000 C   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
    1.0430    2.6404    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
    4.7029    3.5748    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  0  0  0  0  0  0  0  0  0  0
    7.6128    0.5668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2473   -0.0121    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
 24 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  2  0  0  0  0
 15 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  2  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  7 38  1  0  0  0  0
M  END


  Mrv1652309062212592D          

 38 43  0  0  1  0            999 V2000
    5.6294   -2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    2.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    3.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.6352   -0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    0.0921    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
    2.6970    0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -1.1107    0.0000 C   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
    1.0430    2.6404    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
    4.7029    3.5748    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  0  0  0  0  0  0  0  0  0  0
    7.6128    0.5668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2473   -0.0121    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
 24 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  2  0  0  0  0
 15 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  2  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  7 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1OC2=C(CC=C(C)C)C3=C(C(O)=C2C=C1)C(=O)C1=C[C@@H]2C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C2=O)[C@@]14O3

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O6/c1-16(2)8-10-21-27-20(11-9-18(5)36-27)25(33)24-26(34)22-14-19-15-23-30(6,7)38-31(29(19)35,13-12-17(3)4)32(22,23)37-28(21)24/h8-9,11-12,14,18-19,23,33H,10,13,15H2,1-7H3/t18-,19+,23-,31-,32+/m0/s1

> <INCHI_KEY>
BMXUVXIUASRKDN-FWEYBEAVSA-N

> <FORMULA>
C32H36O6

> <MOLECULAR_WEIGHT>
516.634

> <EXACT_MASS>
516.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.528523896225124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,8S,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaene-14,18-dione

> <JCHEM_LOGP>
6.573819876333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.743612103748195

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.589145949988362

> <JCHEM_PKA_STRONGEST_BASIC>
-4.133343297102028

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
149.0806

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,8S,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaene-14,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      10.508  -4.432   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.910  -3.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.381  -2.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.839  -1.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.211  -0.296   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      11.432   5.875   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       4.919  -0.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.485   0.172   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       5.034   1.070   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.383   0.065   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.202  -1.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.437  -2.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.788  -2.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.426   4.301   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.947   4.929   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.415   5.106   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.779   6.673   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.540   3.640   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.621   2.542   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.211   1.058   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.395  -0.023   0.000  0.00  0.00           C+0
HETATM   38  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   38                                                  
CONECT    8    7    9   34                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   32                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19   24                                             
CONECT   15   14   16   32                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
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   30                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   17   31                                                  
CONECT   31   30                                                            
CONECT   32   15   11   33                                                  
CONECT   33   32                                                            
CONECT   34    8   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    7                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₆O₆

Average Mass

516.6340 Da

Monoisotopic Mass

516.25119 Da

IUPAC Name

(1S,2S,8S,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaene-14,18-dione

Traditional Name

(1S,2S,8S,17S,19R)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaene-14,18-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1OC2=C(CC=C(C)C)C3=C(C(O)=C2C=C1)C(=O)C1=C[C@@H]2C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C2=O)[C@@]14O3

InChI Identifier

InChI=1S/C32H36O6/c1-16(2)8-10-21-27-20(11-9-18(5)36-27)25(33)24-26(34)22-14-19-15-23-30(6,7)38-31(29(19)35,13-12-17(3)4)32(22,23)37-28(21)24/h8-9,11-12,14,18-19,23,33H,10,13,15H2,1-7H3/t18-,19+,23-,31-,32+/m0/s1

InChI Key

BMXUVXIUASRKDN-FWEYBEAVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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 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
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl ketone
Alkyl aryl ether
Cyclohexenone
Oxepane
Benzenoid
Vinylogous acid
Tetrahydrofuran
Ketone
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen 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	6.57	ChemAxon
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	149.08 m³·mol⁻¹	ChemAxon
Polarizability	56.53 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

162970151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione (NP0230523)

MOL for NP0230523 ((1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione)

3D MOL for NP0230523 ((1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione)

3D SDF for NP0230523 ((1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione)

3D-SDF for NP0230523 ((1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione)

PDB for NP0230523 ((1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione)

3D PDB for NP0230523 ((1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione)

SMILES for NP0230523 ((1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione)

INCHI for NP0230523 ((1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione)

Structure for NP0230523 ((1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione)

3D Structure for NP0230523 ((1s,2s,8s,17s,19r)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione)