NP-MRD: Showing NP-Card for 4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione (NP0154093)

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Record Information

Version

2.0

Created at

2022-09-02 10:51:28 UTC

Updated at

2022-09-02 10:51:28 UTC

NP-MRD ID

NP0154093

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione

Description

4-Hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-2H,4H,4aH,7H,9H,9aH-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-2H,4H,4aH,7H,9H,9aH-azuleno[6,5-b]furan-2,7-dione belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione is found in Salvia nubicola. 4-Hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-2H,4H,4aH,7H,9H,9aH-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-2H,4H,4aH,7H,9H,9aH-azuleno[6,5-b]furan-2,7-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171515192D          

 38 43  0  0  0  0            999 V2000
    6.2369    5.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629    4.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7842    4.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    2.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    3.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    4.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    4.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    4.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    4.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    5.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    5.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770    1.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    0.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.4902    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
  6 18  1  0  0  0  0
 14 19  1  0  0  0  0
  9 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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  2  0  0  0  0
 32 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END


  Mrv1533004171515192D          

 38 43  0  0  0  0            999 V2000
    6.2369    5.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629    4.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7842    4.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    2.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    3.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    4.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    4.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    4.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    4.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    5.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    5.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770    1.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    0.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.4902    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
  6 18  1  0  0  0  0
 14 19  1  0  0  0  0
  9 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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  2  0  0  0  0
 32 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)C2=C(C)C(C3OC(=O)C(C)=C3C(O)C12)C1C2OC(=O)C(C)=C2C(O)C2C(C)=CC(=O)C2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O8/c1-9-7-15(31)19-11(3)21(27-23(25(33)17(9)19)13(5)29(35)37-27)22-12(4)20-16(32)8-10(2)18(20)26(34)24-14(6)30(36)38-28(22)24/h7-8,17-18,21-22,25-28,33-34H,1-6H3

> <INCHI_KEY>
FAXNIHZOESRKGW-UHFFFAOYSA-N

> <FORMULA>
C30H30O8

> <MOLECULAR_WEIGHT>
518.562

> <EXACT_MASS>
518.194067926

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.048116473607514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-2H,4H,4aH,7H,9H,9aH-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-2H,4H,4aH,7H,9H,9aH-azuleno[6,5-b]furan-2,7-dione

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.0845684300000014

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.195333380946249

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.651148013316876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2131322055132685

> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002

> <JCHEM_REFRACTIVITY>
139.46720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4H,4aH,9H,9aH-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4H,4aH,9H,9aH-azuleno[6,5-b]furan-2,7-dione

> <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      11.642  10.531   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.504   8.997   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.664   7.984   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.059   6.568   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.848   5.246   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.525   6.706   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.565   5.502   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.233   4.114   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.025   5.502   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.064   6.706   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.531   6.568   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.925   7.984   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.424   8.326   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.085   8.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.407   8.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.795   8.875   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.795  10.415   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.182   8.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.947  10.531   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.356   4.114   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.317   2.910   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.850   3.048   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.456   1.632   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.957   1.289   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.296   0.619   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.974   1.409   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.586   0.741   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.586  -0.799   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.199   1.409   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.877   0.619   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.717   1.632   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.322   3.048   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.533   4.370   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.856   2.910   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.816   4.114   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.148   5.502   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.739  -0.915   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.434  -0.915   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   18                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    2    6                                                  
CONECT   19   14                                                            
CONECT   20    9   21   35                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   38                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   29   35                                                  
CONECT   35   34   20   36                                                  
CONECT   36   35                                                            
CONECT   37   30                                                            
CONECT   38   25                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₀O₈

Average Mass

518.5620 Da

Monoisotopic Mass

518.19407 Da

IUPAC Name

4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-2H,4H,4aH,7H,9H,9aH-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-2H,4H,4aH,7H,9H,9aH-azuleno[6,5-b]furan-2,7-dione

Traditional Name

4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4H,4aH,9H,9aH-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4H,4aH,9H,9aH-azuleno[6,5-b]furan-2,7-dione

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)C2=C(C)C(C3OC(=O)C(C)=C3C(O)C12)C1C2OC(=O)C(C)=C2C(O)C2C(C)=CC(=O)C2=C1C

InChI Identifier

InChI=1S/C30H30O8/c1-9-7-15(31)19-11(3)21(27-23(25(33)17(9)19)13(5)29(35)37-27)22-12(4)20-16(32)8-10(2)18(20)26(34)24-14(6)30(36)38-28(22)24/h7-8,17-18,21-22,25-28,33-34H,1-6H3

InChI Key

FAXNIHZOESRKGW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salvia nubicola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	2.09	ALOGPS
logP	2.08	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	139.47 m³·mol⁻¹	ChemAxon
Polarizability	54.05 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	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

73239299

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione (NP0154093)

MOL for NP0154093 (4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione)

3D MOL for NP0154093 (4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione)

3D SDF for NP0154093 (4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione)

3D-SDF for NP0154093 (4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione)

PDB for NP0154093 (4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione)

3D PDB for NP0154093 (4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione)

SMILES for NP0154093 (4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione)

INCHI for NP0154093 (4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione)

Structure for NP0154093 (4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione)

3D Structure for NP0154093 (4-hydroxy-9-{4-hydroxy-3,5,8-trimethyl-2,7-dioxo-4h,4ah,9h,9ah-azuleno[6,5-b]furan-9-yl}-3,5,8-trimethyl-4h,4ah,9h,9ah-azuleno[6,5-b]furan-2,7-dione)