NP-MRD: Showing NP-Card for 2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol (NP0320973)

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Record Information

Version

2.0

Created at

2022-09-11 22:55:57 UTC

Updated at

2022-09-11 22:55:58 UTC

NP-MRD ID

NP0320973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol

Description

Isozonarol belongs to the class of organic compounds known as hydroquinones. Hydroquinones are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4. 2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol is found in Dictyopteris undulata. 2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol was first documented in 2005 (PMID: 15921404). Based on a literature review a small amount of articles have been published on Isozonarol (PMID: 17346077) (PMID: 30207477) (PMID: 29783698) (PMID: 23649244).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.8394    2.2855    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    1.5015    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    2.1994    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    1.5110    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940    0.5609   -0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3045    0.1735   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -0.3142    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319    1.4536   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -0.7840   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -1.2795   -1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191   -1.6410   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -0.5102    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8504   -1.0359    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.0950   -0.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4974   -0.8676    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -0.6379    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -1.0816   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -0.8588   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -1.3096   -2.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726   -0.1473   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    0.3031    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    0.0660    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    0.5229    2.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    3.2692   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    1.7917   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    2.6283    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.2285    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    1.0402    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    2.2387    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    1.1700   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573   -0.1026    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269   -1.4077    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    0.2876    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749    1.9566    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449    2.0670   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    1.1090   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   -1.6601   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485   -0.3556   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -2.2275   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -0.5190   -2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -2.5767   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.9654   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -2.0615    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.3306    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -1.1167    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    0.0620   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -1.0918    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655   -1.8776    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -1.6468   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.8311   -3.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    0.0237   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    0.8607    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567    1.0366    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14  2  1  0
 22 16  1  0
 12  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  6
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  6
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
M  END


  Mrv1652309122200552D          

 23 25  0  0  1  0            999 V2000
    0.0000   -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
    0.7145   -0.4125    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  2  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
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    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  2  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
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  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
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=CC(O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h6-8,12,17,19,22-23H,5,9-11,13H2,1-4H3/t17-,19-,21+/m1/s1

> <INCHI_KEY>
ZEAWLOAAKXIHKG-QFUCXCTJSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.469

> <EXACT_MASS>
314.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.2209319628787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}benzene-1,4-diol

> <JCHEM_LOGP>
5.6936756520000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.713285996216694

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.842483896995155

> <JCHEM_PKA_STRONGEST_BASIC>
-5.887423155943787

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
96.20679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12    2   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₂

Average Mass

314.4690 Da

Monoisotopic Mass

314.22458 Da

IUPAC Name

2-{[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}benzene-1,4-diol

Traditional Name

2-{[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol

CAS Registry Number

Not Available

SMILES

CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=CC(O)=CC=C1O

InChI Identifier

InChI=1S/C21H30O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h6-8,12,17,19,22-23H,5,9-11,13H2,1-4H3/t17-,19-,21+/m1/s1

InChI Key

ZEAWLOAAKXIHKG-QFUCXCTJSA-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
Dictyopteris undulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinones. Hydroquinones are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	5.69	ChemAxon
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.21 m³·mol⁻¹	ChemAxon
Polarizability	37.22 Å³	ChemAxon
Number of Rings	3	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

C00042489

Chemspider ID

9658674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11483854

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rubio BK, Soest RW, Crews P: Extending the record of meroditerpenes from Cacospongia marine sponges. J Nat Prod. 2007 Apr;70(4):628-31. doi: 10.1021/np060633c. Epub 2007 Mar 9. [PubMed:17346077 ]
Zhang S, Wang X, Hao J, Li D, Csuk R, Li S: Expediently Scalable Synthesis and Antifungal Exploration of (+)-Yahazunol and Related Meroterpenoids. J Nat Prod. 2018 Sep 28;81(9):2010-2017. doi: 10.1021/acs.jnatprod.8b00310. Epub 2018 Sep 12. [PubMed:30207477 ]
Kumagai M, Nishikawa K, Matsuura H, Umezawa T, Matsuda F, Okino T: Antioxidants from the Brown Alga Dictyopteris undulata. Molecules. 2018 May 18;23(5):1214. doi: 10.3390/molecules23051214. [PubMed:29783698 ]
Ishibashi F, Sato S, Sakai K, Hirao S, Kuwano K: Algicidal sesquiterpene hydroquinones from the brown alga Dictyopteris undulata. Biosci Biotechnol Biochem. 2013;77(5):1120-2. doi: 10.1271/bbb.130018. Epub 2013 May 7. [PubMed:23649244 ]
Perez-Garcia E, Zubia E, Ortega MJ, Carballo JL: Merosesquiterpenes from two sponges of the genus Dysidea. J Nat Prod. 2005 May;68(5):653-8. doi: 10.1021/np040237z. [PubMed:15921404 ]
LOTUS database [Link]

Showing NP-Card for 2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol (NP0320973)

MOL for NP0320973 (2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol)

3D MOL for NP0320973 (2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol)

3D SDF for NP0320973 (2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol)

3D-SDF for NP0320973 (2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol)

PDB for NP0320973 (2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol)

3D PDB for NP0320973 (2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol)

SMILES for NP0320973 (2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol)

INCHI for NP0320973 (2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol)

Structure for NP0320973 (2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol)

3D Structure for NP0320973 (2-{[(1r,4ar,8ar)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}benzene-1,4-diol)