NP-MRD: Showing NP-Card for methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1h-naphthalene-2-carboxylate (NP0196400)

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Record Information

Version

2.0

Created at

2022-09-04 14:29:07 UTC

Updated at

2022-09-04 14:29:07 UTC

NP-MRD ID

NP0196400

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1h-naphthalene-2-carboxylate

Description

Methyl 6-[3-(butan-2-yl)-2-methyloxiran-2-yl]-6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-1,4,4a,5,6,8a-hexahydronaphthalene-2-carboxylate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl 6-[3-(butan-2-yl)-2-methyloxiran-2-yl]-6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-1,4,4a,5,6,8a-hexahydronaphthalene-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171522242D          

 34 36  0  0  0  0            999 V2000
   -0.0392    2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  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
  9 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END


  Mrv1533004171522242D          

 34 36  0  0  0  0            999 V2000
   -0.0392    2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  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
  9 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196400

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1OC1(C)C1(O)C(C=CC=CC=CC(=O)OC)C2CC=C(CC2C=C1C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-7-18(2)25-27(4,34-25)28(31)19(3)16-21-17-20(26(30)33-6)14-15-22(21)23(28)12-10-8-9-11-13-24(29)32-5/h8-14,16,18,21-23,25,31H,7,15,17H2,1-6H3

> <INCHI_KEY>
SCNDZQCHKPQURO-UHFFFAOYSA-N

> <FORMULA>
C28H38O6

> <MOLECULAR_WEIGHT>
470.606

> <EXACT_MASS>
470.266838944

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.193208655432244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-[3-(butan-2-yl)-2-methyloxiran-2-yl]-6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-1,4,4a,5,6,8a-hexahydronaphthalene-2-carboxylate

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
4.929451289666666

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.853684145219226

> <JCHEM_PKA_STRONGEST_BASIC>
-3.737598554881111

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
136.02849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate

> <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      -0.073   4.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.061   2.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.200   1.758   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.596   2.409   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.066   0.224   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.717  -1.172   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.183  -1.037   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.587  -2.371   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.807   0.677   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5    7                                                       
CONECT    7    6    5    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   11   29                                             
CONECT   10    9                                                            
CONECT   11    9   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   11   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28    9   30                                                  
CONECT   30   29                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6-[3-(butan-2-yl)-2-methyloxiran-2-yl]-6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-1,4,4a,5,6,8a-hexahydronaphthalene-2-carboxylic acid	Generator

Chemical Formula

C₂₈H₃₈O₆

Average Mass

470.6060 Da

Monoisotopic Mass

470.26684 Da

IUPAC Name

methyl 6-[3-(butan-2-yl)-2-methyloxiran-2-yl]-6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-1,4,4a,5,6,8a-hexahydronaphthalene-2-carboxylate

Traditional Name

methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCC(C)C1OC1(C)C1(O)C(C=CC=CC=CC(=O)OC)C2CC=C(CC2C=C1C)C(=O)OC

InChI Identifier

InChI=1S/C28H38O6/c1-7-18(2)25-27(4,34-25)28(31)19(3)16-21-17-20(26(30)33-6)14-15-22(21)23(28)12-10-8-9-11-13-24(29)32-5/h8-14,16,18,21-23,25,31H,7,15,17H2,1-6H3

InChI Key

SCNDZQCHKPQURO-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Tertiary alcohol
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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	5.23	ALOGPS
logP	4.93	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	136.03 m³·mol⁻¹	ChemAxon
Polarizability	54.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

73048606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1h-naphthalene-2-carboxylate (NP0196400)

MOL for NP0196400 (methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1h-naphthalene-2-carboxylate)

3D MOL for NP0196400 (methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1h-naphthalene-2-carboxylate)

3D SDF for NP0196400 (methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1h-naphthalene-2-carboxylate)

3D-SDF for NP0196400 (methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1h-naphthalene-2-carboxylate)

PDB for NP0196400 (methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1h-naphthalene-2-carboxylate)

3D PDB for NP0196400 (methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1h-naphthalene-2-carboxylate)

SMILES for NP0196400 (methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1h-naphthalene-2-carboxylate)

INCHI for NP0196400 (methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1h-naphthalene-2-carboxylate)

Structure for NP0196400 (methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1h-naphthalene-2-carboxylate)

3D Structure for NP0196400 (methyl 6-hydroxy-5-(7-methoxy-7-oxohepta-1,3,5-trien-1-yl)-7-methyl-6-[2-methyl-3-(sec-butyl)oxiran-2-yl]-4,4a,5,8a-tetrahydro-1h-naphthalene-2-carboxylate)