NP-MRD: Showing NP-Card for 4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5h-furan-2-one (NP0254250)

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Record Information

Version

2.0

Created at

2022-09-07 18:21:25 UTC

Updated at

2022-09-07 18:21:25 UTC

NP-MRD ID

NP0254250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5h-furan-2-one

Description

4-{10,22-Dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacosa-1,19-dien-19-yl}-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as 14-hydroxysteroids. These are steroids carrying a hydroxyl group at the 14-position of the steroid backbone. 4-{10,22-Dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacosa-1,19-dien-19-yl}-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161521242D          

 37 43  0  0  0  0            999 V2000
   -4.5893    1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680    0.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -1.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -1.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    2.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    0.2511    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 15 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END


  Mrv1533004161521242D          

 37 43  0  0  0  0            999 V2000
   -4.5893    1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680    0.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -1.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -1.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    2.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    0.2511    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 15 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CCOC2OC3C=C4CCC5C(CCC6(C)C(=CCC56O)C5=CC(=O)OC5)C4(C)CC3OC12O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-26-14-22-21(36-25-29(32,37-22)23(33-3)8-11-34-25)13-17(26)4-5-20-19(26)6-9-27(2)18(7-10-28(20,27)31)16-12-24(30)35-15-16/h7,12-13,19-23,25,31-32H,4-6,8-11,14-15H2,1-3H3

> <INCHI_KEY>
HYPZYWNDRKIHOH-UHFFFAOYSA-N

> <FORMULA>
C29H38O8

> <MOLECULAR_WEIGHT>
514.615

> <EXACT_MASS>
514.256668184

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.48741807303708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.5021394889999984

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.454823683824122

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.361204250500517

> <JCHEM_PKA_STRONGEST_BASIC>
0.1558772392260246

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
134.6102

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -8.567   2.495   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.407   1.482   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.704  -0.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.162  -0.527   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.459  -2.038   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.300  -3.051   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.842  -2.553   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.683  -3.566   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.225  -3.069   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.065  -4.082   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.608  -3.584   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.448  -4.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.009  -4.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.307  -2.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.147  -1.575   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.444  -0.064   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.902   0.433   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.061  -0.580   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.515   0.892   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.590  -0.396   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.238  -1.793   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.109  -2.841   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.764  -2.091   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.626  -3.625   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.340   0.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.693   2.347   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.822   3.394   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.638   4.923   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.167   2.644   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.869   1.133   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.311  -2.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.013  -0.562   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.470  -1.060   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.928  -1.558   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.087  -0.544   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.545  -1.042   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.247   0.469   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   36                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   31                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   23                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   14   18   24                                             
CONECT   24   23                                                            
CONECT   25   20   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   25                                                       
CONECT   31   15   11   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33    9   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35    3    7   37                                             
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₈

Average Mass

514.6150 Da

Monoisotopic Mass

514.25667 Da

IUPAC Name

4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

COC1CCOC2OC3C=C4CCC5C(CCC6(C)C(=CCC56O)C5=CC(=O)OC5)C4(C)CC3OC12O

InChI Identifier

InChI=1S/C29H38O8/c1-26-14-22-21(36-25-29(32,37-22)23(33-3)8-11-34-25)13-17(26)4-5-20-19(26)6-9-27(2)18(7-10-28(20,27)31)16-12-24(30)35-15-16/h7,12-13,19-23,25,31-32H,4-6,8-11,14-15H2,1-3H3

InChI Key

HYPZYWNDRKIHOH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 14-hydroxysteroids. These are steroids carrying a hydroxyl group at the 14-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

14-hydroxysteroids

Alternative Parents

Substituents

14-hydroxysteroid
Para-dioxane
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Hemiacetal
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Acetal
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.15	ALOGPS
logP	2.5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.61 m³·mol⁻¹	ChemAxon
Polarizability	54.49 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5h-furan-2-one (NP0254250)

MOL for NP0254250 (4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5h-furan-2-one)

3D MOL for NP0254250 (4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5h-furan-2-one)

3D SDF for NP0254250 (4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5h-furan-2-one)

3D-SDF for NP0254250 (4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5h-furan-2-one)

PDB for NP0254250 (4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5h-furan-2-one)

3D PDB for NP0254250 (4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5h-furan-2-one)

SMILES for NP0254250 (4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5h-furan-2-one)

INCHI for NP0254250 (4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5h-furan-2-one)

Structure for NP0254250 (4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5h-furan-2-one)

3D Structure for NP0254250 (4-{10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosa-1,19-dien-19-yl}-5h-furan-2-one)