NP-MRD: Showing NP-Card for 6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde (NP0279950)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 05:31:33 UTC

Updated at

2022-09-09 05:31:34 UTC

NP-MRD ID

NP0279950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde

Description

12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al has been detected, but not quantified in, a few different foods, such as alcoholic beverages, herbs and spices, and tea. 6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde is found in Juniperus formosana and Salvia sclarea. This could make 12-hydroxy-7-oxo-8,11,13-abietatrien-18-al a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    4.9188    0.5997    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    0.2663    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187   -1.0499   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    0.1686   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    0.1570    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    0.0453    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -0.0508   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -0.0408   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    0.0680   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226    0.0780   -2.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -0.1369   -0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2285   -1.0822   -2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712    1.2205   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    1.9806   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    1.3015    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   -0.1357    0.4119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0306   -0.7537    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -0.3487   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397   -0.7752   -0.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363   -0.7535    0.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3783   -0.8063    1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    0.0100    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.6381    2.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874   -0.0248    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    1.6997    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    0.4432    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.0559   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -1.8501   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -1.0113   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -1.3710    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865    0.2365    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -0.1150   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    0.0070   -3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.4938   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -1.7553   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -1.7533   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    1.1460   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    1.8939   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108    2.3304   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    2.9567   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    1.7882    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    1.3215    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.7644    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1234   -0.9051    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -0.0628    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -0.1596   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -1.8306    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -1.8662    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -0.5156    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  6
 18 19  2  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  9  4  1  0
 20 11  1  0
 22  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  6
 21 48  1  0
 21 49  1  0
M  END


  Mrv0541 05061312052D          

 23 25  0  0  0  0            999 V2000
    4.5375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19  3  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0279950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C=O)C1CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-12(2)13-8-14-15(9-16(13)22)20(4)7-5-6-19(3,11-21)18(20)10-17(14)23/h8-9,11-12,18,22H,5-7,10H2,1-4H3

> <INCHI_KEY>
WWTJTTLCNJCBCJ-UHFFFAOYSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.4186

> <EXACT_MASS>
314.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.906195471727536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbaldehyde

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.142207800333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.244059955724627

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.193506692872122

> <JCHEM_PKA_STRONGEST_BASIC>
-6.688697366507079

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
91.28599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.470   4.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   1.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.503   0.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   4.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770   4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.390   1.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850   4.414   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.413   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.217   1.220   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.700   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.160   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850   1.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.390   4.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   0.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.770   1.746   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.770   1.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.485  -0.297   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.160   5.747   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.850  -0.921   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5    6    7                                                       
CONECT    6    5   19                                                       
CONECT    7    5   20                                                       
CONECT    8   13   14                                                       
CONECT    9   15   16                                                       
CONECT   10   17   18                                                       
CONECT   11   19   21                                                       
CONECT   12    1    2   13                                                  
CONECT   13    8   12   16                                                  
CONECT   14    8   15   17                                                  
CONECT   15    9   14   20                                                  
CONECT   16    9   13   22                                                  
CONECT   17   10   14   23                                                  
CONECT   18   10   19   20                                                  
CONECT   19    3    6   11   18                                             
CONECT   20    4    7   15   18                                             
CONECT   21   11                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₃

Average Mass

314.4186 Da

Monoisotopic Mass

314.18819 Da

IUPAC Name

6-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbaldehyde

Traditional Name

6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C=O)C1CC2=O

InChI Identifier

InChI=1S/C20H26O3/c1-12(2)13-8-14-15(9-16(13)22)20(4)7-5-6-19(3,11-21)18(20)10-17(14)23/h8-9,11-12,18,22H,5-7,10H2,1-4H3

InChI Key

WWTJTTLCNJCBCJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Juniperus formosana	LOTUS Database	35616633
Salvia sclarea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Ketone
Organooxygen compound
Aldehyde
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.45	ALOGPS
logP	4.14	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.29 m³·mol⁻¹	ChemAxon
Polarizability	35.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040746

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020556

KNApSAcK ID

Not Available

Chemspider ID

8194106

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10018533

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde (NP0279950)

MOL for NP0279950 (6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde)

3D MOL for NP0279950 (6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde)

3D SDF for NP0279950 (6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde)

3D-SDF for NP0279950 (6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde)

PDB for NP0279950 (6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde)

3D PDB for NP0279950 (6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde)

SMILES for NP0279950 (6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde)

INCHI for NP0279950 (6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde)

Structure for NP0279950 (6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde)

3D Structure for NP0279950 (6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carbaldehyde)