NP-MRD: Showing NP-Card for 5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol (NP0218297)

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Record Information

Version

2.0

Created at

2022-09-05 18:55:02 UTC

Updated at

2022-09-05 18:55:03 UTC

NP-MRD ID

NP0218297

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol

Description

5-Methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol is found in Albatrellus flettii, Albatrellus confluens, Albatrellus dispansus, Albatrellus ovinus, Albatrellus pes-caprae, Baorangia pseudocalopus, Neoalbatrellus caeruleoporus, Peperomia galioides, Phellodon niger and Rhododendron dauricum. 5-Methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
   -6.6498    2.5838    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2838    1.1527    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9636    0.1778    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    0.7018   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -0.7025   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -1.0229    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -0.4091   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    1.0453   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -1.2153   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -0.6822   -1.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -1.1190   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -0.6435   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -1.0697    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    0.1456    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    0.6559   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.3092   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    1.0654    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    2.1514    1.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    0.7413    1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827   -0.3299    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2229   -0.6538    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3502   -1.0707   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004   -0.7596   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -1.5459   -1.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007    3.0842    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7511    2.7293    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336    3.0649   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5725   -0.5342    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6297    0.7529    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2674   -0.3962    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8015    1.3907   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751   -1.3308    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639   -1.0872   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -2.1289    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.5408    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    1.6340    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    1.2813   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    1.5008   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -2.3053   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -1.0542   -3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    0.4386   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -0.8365   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -2.2580   -1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -0.2580    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.9370    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -1.3429    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    0.4537    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    0.2427   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    1.7771   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    2.4439    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    1.3638    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7761    0.2918    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748   -1.2126    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264   -1.3300    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8746   -1.9091   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -1.4944   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 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
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
M  END


  Mrv1533004171521192D          

 24 24  0  0  0  0            999 V2000
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
    0.0000    3.3000    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    2.0625    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
    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 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
    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   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  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
  6 23  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C=C(C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21(23)14-19(5)15-22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3

> <INCHI_KEY>
PZHNKNRPGLTZPO-UHFFFAOYSA-N

> <FORMULA>
C22H32O2

> <MOLECULAR_WEIGHT>
328.496

> <EXACT_MASS>
328.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.39175107225914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
6.927532111333333

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.647277968375189

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.19301081602902

> <JCHEM_PKA_STRONGEST_BASIC>
-5.715809105897486

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
106.90899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol

> <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      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20                                                            
CONECT   22   10                                                            
CONECT   23    6                                                            
CONECT   24    2                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₂

Average Mass

328.4960 Da

Monoisotopic Mass

328.24023 Da

IUPAC Name

5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol

Traditional Name

5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C=C(C)C=C1O

InChI Identifier

InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21(23)14-19(5)15-22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3

InChI Key

PZHNKNRPGLTZPO-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
Albatrellopsis flettii	LOTUS Database	35616633
Albatrellus confluens	LOTUS Database	35616633
Albatrellus dispansus	LOTUS Database	35616633
Albatrellus ovinus	LOTUS Database	35616633
Albatrellus pes-caprae	LOTUS Database	35616633
Baorangia pseudocalopus	LOTUS Database	35616633
Neoalbatrellus caeruleoporus	LOTUS Database	35616633
Peperomia galioides	LOTUS Database	35616633
Phellodon niger	LOTUS Database	35616633
Rhododendron dauricum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Resorcinol
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.69	ALOGPS
logP	6.93	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-5.7	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	8	ChemAxon
Refractivity	106.91 m³·mol⁻¹	ChemAxon
Polarizability	40.39 Å³	ChemAxon
Number of Rings	1	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

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

586192

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol (NP0218297)

MOL for NP0218297 (5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol)

3D MOL for NP0218297 (5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol)

3D SDF for NP0218297 (5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol)

3D-SDF for NP0218297 (5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol)

PDB for NP0218297 (5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol)

3D PDB for NP0218297 (5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol)

SMILES for NP0218297 (5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol)

INCHI for NP0218297 (5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol)

Structure for NP0218297 (5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol)

3D Structure for NP0218297 (5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol)