NP-MRD: Showing NP-Card for Cannabizetol (NP0351483)

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Record Information

Version

2.0

Created at

2025-08-25 09:46:08 UTC

Updated at

2025-08-25 12:00:37 UTC

NP-MRD ID

NP0351483

Natural Product DOI

https://doi.org/10.57994/4530

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cannabizetol

Description

Based on a literature review very few articles have been published on Cannabizetol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03012302572D          

 47 48  0  0  0  0            999 V2000
   -7.1936   -1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1074   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7748   -0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6886    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3560    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1097    0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1959    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7771    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3537   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138    0.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252    0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1560    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9874    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -0.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8662   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -2.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514   -1.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 23 44  2  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 21 46  2  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END


  Mrv2104 03012302572D          

 47 48  0  0  0  0            999 V2000
   -7.1936   -1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1074   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7748   -0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6886    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3560    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1097    0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1959    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7771    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3537   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138    0.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252    0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4416    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -0.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1716   -2.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0567   -2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514   -1.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  2  0  0  0  0
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  2  9  2  0  0  0  0
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 31 33  2  0  0  0  0
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 21 46  2  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351483

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=CC(O)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1CC1=C(O)C(C\C=C(/C)CCC=C(C)C)=C(O)C=C1CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H64O4/c1-9-11-13-21-34-27-40(44)36(25-23-32(7)19-15-17-30(3)4)42(46)38(34)29-39-35(22-14-12-10-2)28-41(45)37(43(39)47)26-24-33(8)20-16-18-31(5)6/h17-18,23-24,27-28,44-47H,9-16,19-22,25-26,29H2,1-8H3/b32-23+,33-24+

> <INCHI_KEY>
SEKYRSYNBAOTHM-GRSDYBEUSA-N

> <FORMULA>
C43H64O4

> <MOLECULAR_WEIGHT>
644.981

> <EXACT_MASS>
644.480460541

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
79.9378600295641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-({3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylphenyl}methyl)-5-pentylbenzene-1,3-diol

> <JCHEM_LOGP>
14.21073320366667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.254553040580085

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.646636036070234

> <JCHEM_PKA_STRONGEST_BASIC>
-5.687920405941439

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
206.70000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-({3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylphenyl}methyl)-5-pentylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAR-23         0                                  
HETATM    1  C   UNK     0     -13.428  -2.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.267  -1.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.513  -0.228   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.352   1.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.598   2.209   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.005   1.583   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.166   0.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.251   2.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.860  -0.506   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.614  -1.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.207  -0.785   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.047   0.746   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.292   1.651   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.640   1.373   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.394   0.467   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.987   1.094   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.826   2.625   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.419   3.252   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.258   4.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.851   5.410   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.555  -1.064   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.650  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.118  -2.149   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.492  -0.742   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.492   0.798   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.158   1.568   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.824   0.798   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.509   1.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.843   0.798   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.960  -0.581   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.055  -1.827   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.477  -1.666   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.681  -3.234   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.776  -4.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.756  -4.319   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.661  -5.565   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.192  -5.404   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.097  -6.650   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.629  -6.489   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.255  -5.082   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.350  -3.836   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.787  -4.921   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.034  -6.972   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.213  -3.395   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.839  -4.802   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.962  -1.690   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.123  -3.222   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   46                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   15   22   46                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   44                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   36                                                            
CONECT   44   23   33   45                                                  
CONECT   45   44                                                            
CONECT   46   21   11   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₄O₄

Average Mass

644.9810 Da

Monoisotopic Mass

644.48046 Da

IUPAC Name

2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-({3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylphenyl}methyl)-5-pentylbenzene-1,3-diol

Traditional Name

2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-({3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylphenyl}methyl)-5-pentylbenzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(O)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1CC1=C(O)C(C\C=C(/C)CCC=C(C)C)=C(O)C=C1CCCCC

InChI Identifier

InChI=1S/C43H64O4/c1-9-11-13-21-34-27-40(44)36(25-23-32(7)19-15-17-30(3)4)42(46)38(34)29-39-35(22-14-12-10-2)28-41(45)37(43(39)47)26-24-33(8)20-16-18-31(5)6/h17-18,23-24,27-28,44-47H,9-16,19-22,25-26,29H2,1-8H3/b32-23+,33-24+

InChI Key

SEKYRSYNBAOTHM-GRSDYBEUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	luca.pozzi@unimi.it	Università degli Studi di Milano	Luca Pozzi	2025-08-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	luca.pozzi@unimi.it	Università degli Studi di Milano	Luca Pozzi	2025-08-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	luca.pozzi@unimi.it	Università degli Studi di Milano	Luca Pozzi	2025-08-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	luca.pozzi@unimi.it	Università degli Studi di Milano	Luca Pozzi	2025-08-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	luca.pozzi@unimi.it	Università degli Studi di Milano	Luca Pozzi	2025-08-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cannabis sativa		Not Available

Chemical Taxonomy

Classification

Not classified

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	14.21	ChemAxon
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	206.7 m³·mol⁻¹	ChemAxon
Polarizability	79.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cannabizetol (NP0351483)

MOL for NP0351483 (Cannabizetol)

3D MOL for NP0351483 (Cannabizetol)

3D SDF for NP0351483 (Cannabizetol)

3D-SDF for NP0351483 (Cannabizetol)

PDB for NP0351483 (Cannabizetol)

3D PDB for NP0351483 (Cannabizetol)

SMILES for NP0351483 (Cannabizetol)

INCHI for NP0351483 (Cannabizetol)

Structure for NP0351483 (Cannabizetol)

3D Structure for NP0351483 (Cannabizetol)