NP-MRD: Showing NP-Card for Cannabitriol (NP0045048)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-10 18:53:20 UTC

Updated at

2022-03-10 22:19:37 UTC

NP-MRD ID

NP0045048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cannabitriol

Description

Cannabitriol (CBT) was first isolated in 1966 and its structure was established in 1976 (https://Doi.Org/10.1080/00021369.1966.10858651; PMID: 1253891 ). CBT shares the same basic skeleton of THC with the addition of two hydroxil groups and the isomerization of a double bond on the isoprenoid moiety. Little experimental data has been published in regards to the biological activities of CBT. It has been proposed that CBT is an intermediate in the aromatization of delta-9-THC to cannabinol (CBN) (PMID: 27722705 ). Cannabitriol has been described as one of the cannabinoids isolated from Cannabis sativa plants (PMID: 6991645 ).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
    5.1514   -1.3212    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713   -1.0980    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    0.2730   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    0.5155   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -0.3796   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.2383   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7057   -2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    0.8647   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.8177   -2.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    0.0389   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -0.9290   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022   -1.0543   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -1.7645    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -1.6563    1.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1638   -3.0071    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -1.4399    2.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -0.6403    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217    0.1859   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521    1.0868   -0.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0564    1.5762   -2.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    1.9123    0.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7885    3.1317    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425    2.4162   -0.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    1.0400    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -0.4344    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067   -0.3373    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -1.7584    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151   -2.0142    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -1.9113   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116   -1.1646   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    0.3692    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    1.0503    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    1.5817   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316    0.4097   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -0.2100   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -1.4394   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    1.3427   -3.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    2.4267   -3.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -1.8155   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -3.4709    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -3.6842    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -2.8859    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -1.9425    3.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -1.8619    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.3490    2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    0.3191   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    1.7902   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    2.7976    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    3.5220   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    3.8834    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    3.0484   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    1.2423    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665    1.2545    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -1.0221    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -0.7724    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  6
 21 24  1  0
 24 25  1  0
 11 12  2  0
 12  6  1  0
 18 10  1  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  9 38  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 19 46  1  6
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 12 39  1  0
M  END


  Mrv1652303192001363D          

 25 27  0  0  0  0            999 V2000
    7.8990   -0.0744    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -0.9876    2.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -2.8079    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2789    1.0679   -2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876   -0.1621    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    0.0285   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -0.0311   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    1.0070   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -0.9426    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    0.2358    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.4487   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -0.0238    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    0.8108   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.6072    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    1.2620   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -0.2104    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    0.2275   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    0.4344   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    0.9130   -1.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7936   -1.3048    1.5945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3358    0.2495   -1.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6807    1.9345   -2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    2.2313   -1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -1.0621   -1.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -1.0649    1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=CC(O)=C2C(OC(C)(C)C3=C2[C@H](O)[C@@](C)(O)CC3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18/h11-12,19,22-24H,5-10H2,1-4H3/t19-,21-/m0/s1

> <INCHI_KEY>
ZLYNXDIDWUWASO-FPOVZHCZSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.32767897913445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10S)-6,6,9-trimethyl-3-pentyl-6H,7H,8H,9H,10H-cyclohexa[c]chromene-1,9,10-triol

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.805029244

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.244580948336683

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.24144165351176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2498226261544296

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
99.3565

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10S)-6,6,9-trimethyl-3-pentyl-7H,8H,10H-cyclohexa[c]chromene-1,9,10-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0       7.899  -0.074   0.079  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.430  -0.988   2.951  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.997  -2.808   1.356  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.279   1.068  -2.196  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.388  -0.162   0.296  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.742   0.029  -1.042  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.245  -0.031  -0.998  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.627   1.007  -0.119  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.066  -0.943   0.691  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.799   0.236   0.077  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.367   1.449  -1.123  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.490  -0.024   0.697  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.138   0.811  -0.187  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.599  -0.607   0.578  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.002   1.262  -1.176  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.118  -0.210   0.643  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.124   0.228  -0.347  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.657   0.434  -0.303  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.931   0.913  -1.353  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.794  -1.305   1.595  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.336   0.250  -1.342  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.681   1.935  -2.135  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.275   2.231  -1.030  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.236  -1.062  -1.788  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.440  -1.065   1.569  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   13                                                       
CONECT    9   10   14                                                       
CONECT   10    9   21                                                       
CONECT   11   13   15                                                       
CONECT   12   13   16                                                       
CONECT   13    8   11   12                                                  
CONECT   14    9   17   20                                                  
CONECT   15   11   18   22                                                  
CONECT   16   12   18   25                                                  
CONECT   17   14   18   19                                                  
CONECT   18   15   16   17                                                  
CONECT   19   17   21   23                                                  
CONECT   20    2    3   14   25                                             
CONECT   21    4   10   19   24                                             
CONECT   22   15                                                            
CONECT   23   19                                                            
CONECT   24   21                                                            
CONECT   25   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₄

Average Mass

346.4670 Da

Monoisotopic Mass

346.21441 Da

IUPAC Name

(9S,10S)-6,6,9-trimethyl-3-pentyl-6H,7H,8H,9H,10H-cyclohexa[c]chromene-1,9,10-triol

Traditional Name

(9S,10S)-6,6,9-trimethyl-3-pentyl-7H,8H,10H-cyclohexa[c]chromene-1,9,10-triol

CAS Registry Number

74184-29-5

SMILES

CCCCCC1=CC(O)=C2C(OC(C)(C)C3=C2[C@H](O)[C@@](C)(O)CC3)=C1

InChI Identifier

InChI=1S/C21H30O4/c1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18/h11-12,19,22-24H,5-10H2,1-4H3/t19-,21-/m0/s1

InChI Key

ZLYNXDIDWUWASO-FPOVZHCZSA-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 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Tertiary alcohol
1,2-diol
Secondary alcohol
Ether
Polyol
Oxacycle
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.35	ALOGPS
logP	3.81	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.24	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.36 m³·mol⁻¹	ChemAxon
Polarizability	40.33 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

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

156460

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chan WR, Magnus KE, Watson HA: The structure of cannabitriol. Experientia. 1976 Mar 15;32(3):283-4. doi: 10.1007/BF01940792. [PubMed:1253891 ]

Showing NP-Card for Cannabitriol (NP0045048)

MOL for NP0045048 (Cannabitriol)

3D MOL for NP0045048 (Cannabitriol)

3D SDF for NP0045048 (Cannabitriol)

3D-SDF for NP0045048 (Cannabitriol)

PDB for NP0045048 (Cannabitriol)

3D PDB for NP0045048 (Cannabitriol)

SMILES for NP0045048 (Cannabitriol)

INCHI for NP0045048 (Cannabitriol)

Structure for NP0045048 (Cannabitriol)

3D Structure for NP0045048 (Cannabitriol)