NP-MRD: Showing NP-Card for 3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol (NP0196183)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 14:12:56 UTC

Updated at

2022-09-04 14:12:56 UTC

NP-MRD ID

NP0196183

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol

Description

Avarol F belongs to the class of organic compounds known as hydroxyquinols and derivatives. Hydroxyquinols and derivatives are compounds containing a 1,2,4-trihydroxybenzene moiety. 3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol was first documented in 1990 (PMID: 1696911). Based on a literature review very few articles have been published on Avarol F.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.2886    1.5128   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    1.0727    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.6887    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    1.2577    2.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    0.7106    2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.4113    0.8085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3921   -0.1217    0.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9794   -1.1894    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.6087   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.2221   -1.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -0.1440   -1.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9972   -1.0140   -2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -0.3051    0.1953 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0512   -1.7206    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    0.4480    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    0.1024    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -0.9916    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -1.8316    1.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547   -1.3113    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -0.5601   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.5452   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    1.2732   -2.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    0.8409   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    1.9578   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    1.8060   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369    0.7410   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577    2.4085   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185    2.5438    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    2.1424    3.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056    0.5238    3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    1.5163    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -0.1400    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    1.4331    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965   -2.1084    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -1.4533    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -0.8262    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -1.7242   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -0.2131   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.9768   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    0.7325   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    0.9190   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -0.4248   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -1.6537   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -1.6675   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -2.4180    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -2.1900    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -1.7360    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.3469    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    1.5505    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221   -2.6107    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071   -2.1784    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -0.8070   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    2.0799   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    2.5834   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  1
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  6 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 13 11  1  0
 23 16  1  0
  2  7  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 11 41  1  1
 10 39  1  0
 10 40  1  0
  9 37  1  0
  9 38  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  6 33  1  6
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  3 28  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 24 54  1  0
M  END


  Mrv1652309042216122D          

 24 26  0  0  1  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
   -0.7145   -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
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  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  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
    2.8579   -1.6500    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
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -4.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -3.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -2.3208    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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  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  6  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196183

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC1=C(O)C=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-13-6-5-7-18-20(13,3)11-10-14(2)21(18,4)12-15-16(22)8-9-17(23)19(15)24/h6,8-9,14,18,22-24H,5,7,10-12H2,1-4H3/t14-,18+,20+,21+/m0/s1

> <INCHI_KEY>
RKQAGRNQCPPFNA-FEHMIHBQSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.271286754149344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol

> <JCHEM_LOGP>
5.390110330333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.252267771589514

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.676275859120073

> <JCHEM_PKA_STRONGEST_BASIC>
-5.584756349409923

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
98.18769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.760  -5.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.037  -7.105   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.498  -7.159   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.854  -8.411   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.393  -8.358   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.116  -6.998   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.655  -6.944   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.300  -5.692   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.022  -4.332   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₃

Average Mass

330.4680 Da

Monoisotopic Mass

330.21949 Da

IUPAC Name

3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol

Traditional Name

3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC1=C(O)C=CC(O)=C1O

InChI Identifier

InChI=1S/C21H30O3/c1-13-6-5-7-18-20(13,3)11-10-14(2)21(18,4)12-15-16(22)8-9-17(23)19(15)24/h6,8-9,14,18,22-24H,5,7,10-12H2,1-4H3/t14-,18+,20+,21+/m0/s1

InChI Key

RKQAGRNQCPPFNA-FEHMIHBQSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyquinols and derivatives. Hydroxyquinols and derivatives are compounds containing a 1,2,4-trihydroxybenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenetriols and derivatives

Direct Parent

Hydroxyquinols and derivatives

Alternative Parents

Substituents

Hydroxyquinol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Polyol
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	5.39	ChemAxon
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.19 m³·mol⁻¹	ChemAxon
Polarizability	37.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

398426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

452334

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Loya S, Hizi A: The inhibition of human immunodeficiency virus type 1 reverse transcriptase by avarol and avarone derivatives. FEBS Lett. 1990 Aug 20;269(1):131-4. doi: 10.1016/0014-5793(90)81137-d. [PubMed:1696911 ]
LOTUS database [Link]

Showing NP-Card for 3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol (NP0196183)

MOL for NP0196183 (3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol)

3D MOL for NP0196183 (3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol)

3D SDF for NP0196183 (3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol)

3D-SDF for NP0196183 (3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol)

PDB for NP0196183 (3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol)

3D PDB for NP0196183 (3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol)

SMILES for NP0196183 (3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol)

INCHI for NP0196183 (3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol)

Structure for NP0196183 (3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol)

3D Structure for NP0196183 (3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}benzene-1,2,4-triol)