NP-MRD: Showing NP-Card for Cannabigerol monomethylether (NP0044830)

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Record Information

Version

2.0

Created at

2022-03-10 18:36:14 UTC

Updated at

2022-03-10 22:19:08 UTC

NP-MRD ID

NP0044830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cannabigerol monomethylether

Description

Cannabigerol monomethylether is a methoxylated derivative of cannabigerol, which is a phytocannabinoid. Cannabigerol is a resorcinol, due to the meta arrangement of its two hydroxyl groups on the benzene ring. It is biosynthetically derived from olivetolic acid on which the hydrogen at position 3 is substituted by a geranyl group. It is a molecule of mixed biosynthetic origin, in which its aromatic moiety (derived from olivetolic acid) occurs through the polyketide biosynthetic pathway while the prenylated sidechain derives from the MEP pathway of the terpenoids (DOI: 10.1016/B978-0-12-800756-3.00002-8). Thus, cannabigerol monomethylether can be considered a polyketide, a monoterpenoid and a resorcinol. Cannabigerol is a minor constituent of cannabis (approximately 1 % of dry weight). During growth, most of the cannabigerol present in the plant‚Äö√Ñ√¥s tissues is converted into other cannabinoids, primarily tetrahydrocannabinol (THC) or cannabidiol (CBD) (PMID: 26836472 ). Cannabigerol monomethylether was first reported to be isolated from the japanese ‚Äö√Ñ√∫Minamioshihara No.1‚Äö√Ñ√π Domestic variety in 1968 (PMID: 5706840 ).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    6.6221    2.6363   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    2.4107   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    0.9441   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.2495    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -1.2166    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -1.4647    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -1.5593    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -1.7886    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -1.8865    2.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.9348    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -2.1833    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -0.9559    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -0.4080   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -1.0679   -1.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    0.8407   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794    0.4641   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509    1.6483   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4483    1.6176    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3247    2.7772    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5807    0.3839    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -1.8403   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -1.9851   -2.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -1.8926   -3.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -1.6108   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    2.5417    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    2.0226   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209    3.7000   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    2.9341    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    2.9211   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.8951   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    0.5077   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    0.7767    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    0.3744    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807   -1.7220   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461   -1.6328    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -1.4473    2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -1.7942    3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -2.6670   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -2.9235    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -0.4666    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -2.1179   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -0.9171   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -0.5594   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    1.2540    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    1.5567   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310   -0.3347    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880    0.1459   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750    2.5533   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2229    2.4219    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125    3.5051    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6129    3.2518    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8470   -0.4682    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3413    0.5379    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272    0.1401    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -0.8540   -3.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -2.2366   -4.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -2.5384   -3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -1.5381   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  6 24  1  0
 24 21  2  0
 21 22  1  0
 22 23  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 21 10  1  0
 12 40  1  0
 11 38  1  0
 11 39  1  0
  9 37  1  0
  7 36  1  0
  5 34  1  0
  5 35  1  0
  4 32  1  0
  4 33  1  0
  3 30  1  0
  3 31  1  0
  2 28  1  0
  2 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 24 58  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
M  END


  Mrv1652307312018212D          

 25 25  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    6.4302   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 10  2  0  0  0  0
 18  4  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  2  0  0  0  0
 19 12  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  5  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC1=C(O)C=C(CCCCC)C=C1OC)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-6-7-8-12-19-15-21(23)20(22(16-19)24-5)14-13-18(4)11-9-10-17(2)3/h10,13,15-16,23H,6-9,11-12,14H2,1-5H3/b18-13+

> <INCHI_KEY>
KASVLYINZPAMNS-QGOAFFKASA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.512

> <EXACT_MASS>
330.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.55888831886316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-5-pentylphenol

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
7.191986552333334

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.390996087813946

> <JCHEM_PKA_STRONGEST_BASIC>
-4.846498316976466

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
105.99269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-5-pentylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 31-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-JUL-20         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      12.003  -5.390   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   24                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12                                                       
CONECT    9   10   11                                                       
CONECT   10    9   17                                                       
CONECT   11    9   18                                                       
CONECT   12    8   19                                                       
CONECT   13   14   18   25                                                  
CONECT   14   13   20                                                       
CONECT   15   19   21                                                       
CONECT   16   19   22                                                       
CONECT   17    2    3   10                                                  
CONECT   18    4   11   13                                                  
CONECT   19   12   15   16                                                  
CONECT   20   14   21   22                                                  
CONECT   21   15   20   23                                                  
CONECT   22   16   20   24                                                  
CONECT   23   21                                                            
CONECT   24    5   22                                                       
CONECT   25   13                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₂

Average Mass

330.5120 Da

Monoisotopic Mass

330.25588 Da

IUPAC Name

2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-5-pentylphenol

Traditional Name

2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-5-pentylphenol

CAS Registry Number

Not Available

SMILES

[H]\C(CC1=C(O)C=C(CCCCC)C=C1OC)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C22H34O2/c1-6-7-8-12-19-15-21(23)20(22(16-19)24-5)14-13-18(4)11-9-10-17(2)3/h10,13,15-16,23H,6-9,11-12,14H2,1-5H3/b18-13+

InChI Key

KASVLYINZPAMNS-QGOAFFKASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cannabis sativa	NULL	Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Methoxyphenol
Monocyclic monoterpenoid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Ether
Hydrocarbon derivative
Organic oxygen compound
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	7.21	ALOGPS
logP	7.19	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	105.99 m³·mol⁻¹	ChemAxon
Polarizability	41.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

13864080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cannabigerol monomethylether (NP0044830)

MOL for NP0044830 (Cannabigerol monomethylether)

3D MOL for NP0044830 (Cannabigerol monomethylether)

3D SDF for NP0044830 (Cannabigerol monomethylether)

3D-SDF for NP0044830 (Cannabigerol monomethylether)

PDB for NP0044830 (Cannabigerol monomethylether)

3D PDB for NP0044830 (Cannabigerol monomethylether)

SMILES for NP0044830 (Cannabigerol monomethylether)

INCHI for NP0044830 (Cannabigerol monomethylether)

Structure for NP0044830 (Cannabigerol monomethylether)

3D Structure for NP0044830 (Cannabigerol monomethylether)