NP-MRD: Showing NP-Card for 6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol (NP0297290)

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Record Information

Version

2.0

Created at

2022-09-10 07:28:57 UTC

Updated at

2022-09-10 07:28:57 UTC

NP-MRD ID

NP0297290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol

Description

6-[2-(1,7-Dihydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,7,8,8a-octahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-decahydro-1-benzoxepine-3,7-diol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol is found in Callyspongia siphonella and Ovabunda biseriata. 6-[2-(1,7-Dihydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,7,8,8a-octahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-decahydro-1-benzoxepine-3,7-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191517332D          

 35 38  0  0  0  0            999 V2000
    8.6072    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242    0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7544    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2688   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0846   -0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8091    0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2975   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4817   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2982   -2.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549   -2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -3.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405   -3.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116   -2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -2.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9674   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026   -0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779    0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    3.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242    2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386    3.1031    0.0000 O   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  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 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
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END


  Mrv1533004191517332D          

 35 38  0  0  0  0            999 V2000
    8.6072    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242    0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7544    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2688   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0846   -0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8091    0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2975   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4817   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2982   -2.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549   -2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -3.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405   -3.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116   -2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -2.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9674   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026   -0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779    0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    3.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242    2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386    3.1031    0.0000 O   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  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 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
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CCC2C(C)(O)CCC3OC(C)(C)C(O)CCC23C)C(C)(C)C2CCC(C)(O)C2CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O5/c1-18-19(26(2,3)20-11-15-29(7,33)21(20)17-22(18)31)9-10-23-28(6)14-12-24(32)27(4,5)35-25(28)13-16-30(23,8)34/h20-25,31-34H,9-17H2,1-8H3

> <INCHI_KEY>
SERJIGRFXKIBIE-UHFFFAOYSA-N

> <FORMULA>
C30H52O5

> <MOLECULAR_WEIGHT>
492.741

> <EXACT_MASS>
492.381474774

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
58.147724066390595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,7,8,8a-octahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-decahydro-1-benzoxepine-3,7-diol

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.6194807583333346

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.355168622090119

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.804425951299148

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8972588669829813

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
140.31589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepine-3,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      16.067   3.201   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.527   3.201   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.859   1.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.819   0.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.342   0.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.302  -0.365   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.825  -0.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.334   1.324   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      20.177   0.601   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      19.785  -1.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.222  -2.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.699  -3.003   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.357  -4.504   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.969  -5.172   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.929  -6.376   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.009  -6.376   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.582  -4.504   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.378  -5.464   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.239  -3.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.199  -1.799   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.739  -1.799   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.872  -0.526   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.357   1.471   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.025   0.083   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.153   0.511   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.153   2.431   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.689   1.955   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.783   3.201   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.689   4.447   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.355   5.217   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.315   5.854   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.153   3.971   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.357   4.931   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.859   4.588   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.819   5.792   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    6   12   22                                             
CONECT   22   21                                                            
CONECT   23    3   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33    2   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₅

Average Mass

492.7410 Da

Monoisotopic Mass

492.38147 Da

IUPAC Name

6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,7,8,8a-octahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-decahydro-1-benzoxepine-3,7-diol

Traditional Name

6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepine-3,7-diol

CAS Registry Number

Not Available

SMILES

CC1=C(CCC2C(C)(O)CCC3OC(C)(C)C(O)CCC23C)C(C)(C)C2CCC(C)(O)C2CC1O

InChI Identifier

InChI=1S/C30H52O5/c1-18-19(26(2,3)20-11-15-29(7,33)21(20)17-22(18)31)9-10-23-28(6)14-12-24(32)27(4,5)35-25(28)13-16-30(23,8)34/h20-25,31-34H,9-17H2,1-8H3

InChI Key

SERJIGRFXKIBIE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Callyspongia siphonella	LOTUS Database	35616633
Ovabunda biseriata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oxepane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	4.04	ALOGPS
logP	3.62	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.8	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	140.32 m³·mol⁻¹	ChemAxon
Polarizability	58.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

53438507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol (NP0297290)

MOL for NP0297290 (6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

3D MOL for NP0297290 (6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

3D SDF for NP0297290 (6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

3D-SDF for NP0297290 (6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

PDB for NP0297290 (6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

3D PDB for NP0297290 (6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

SMILES for NP0297290 (6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

INCHI for NP0297290 (6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

Structure for NP0297290 (6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

3D Structure for NP0297290 (6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)