NP-MRD: Showing NP-Card for 3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate (NP0280866)

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Record Information

Version

2.0

Created at

2022-09-09 06:53:47 UTC

Updated at

2022-09-09 06:53:47 UTC

NP-MRD ID

NP0280866

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate

Description

3-(3,7-Dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate is found in Cannabis sativa. 3-(3,7-Dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502562D          

 27 27  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
    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
    2.8579   -2.4750    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    2.4750    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
    5.7158   -2.4750    0.0000 O   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
    4.2868   -4.1250    0.0000 C   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 61 61  0  0  0  0  0  0  0  0999 V2000
   -5.5770   -1.7620    2.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -2.6484    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -2.1865    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -0.8220    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -0.4884   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    0.7833   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.9916   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -0.1296    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.3625    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -0.0292   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -0.9731   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.4189    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411   -0.7873    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323   -0.4081    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -0.8795    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -1.7988   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730   -0.5068    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079    2.2542   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    2.5296   -0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    3.2798   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    3.1030   -1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    4.1427   -1.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652    1.8415   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939    1.6012   -1.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513    1.9583   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6163    1.7352   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356    2.4886    0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2918   -2.4062    3.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1613   -1.2274    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -1.0157    3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -2.8687    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -3.6499    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -2.8955    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246   -2.1295   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.0644    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -0.9363    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -0.6313   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -1.2874   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -0.9362   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.5840    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    1.0400    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -1.9119   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -1.1769   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -0.5080   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    0.8891   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    1.1357    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -1.4703   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -1.2843    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720    0.2680    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617   -2.0827   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -1.3319   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770   -2.7197   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663   -0.8699   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6066    0.5990    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8241   -0.9263    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    3.4214   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    4.2540   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668    3.9622   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106    2.6871   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067    0.9387   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8619    1.6485   -1.8576 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
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 11 42  1  0
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 13 48  1  0
 14 49  1  0
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 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
M  END


  Mrv1533004261502562D          

 27 27  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
    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
    2.8579   -2.4750    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    2.4750    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
    5.7158   -2.4750    0.0000 O   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
    4.2868   -4.1250    0.0000 C   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=C(CC=C(C)CCC=C(C)C)C(O)=CC(O)=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O4/c1-6-7-8-12-20-19(14-13-17(4)11-9-10-16(2)3)21(25)15-22(26)23(20)27-18(5)24/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3

> <INCHI_KEY>
DZLSXQDQGMAPKJ-UHFFFAOYSA-N

> <FORMULA>
C23H34O4

> <MOLECULAR_WEIGHT>
374.521

> <EXACT_MASS>
374.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.23985800212194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
7.303353470666667

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.10745770129729

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.435577867259655

> <JCHEM_PKA_STRONGEST_BASIC>
-4.060453988165723

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
112.64279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    7   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    6   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
3-(3,7-Dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetic acid	Generator

Chemical Formula

C₂₃H₃₄O₄

Average Mass

374.5210 Da

Monoisotopic Mass

374.24571 Da

IUPAC Name

3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate

Traditional Name

3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate

CAS Registry Number

Not Available

SMILES

CCCCCC1=C(CC=C(C)CCC=C(C)C)C(O)=CC(O)=C1OC(C)=O

InChI Identifier

InChI=1S/C23H34O4/c1-6-7-8-12-20-19(14-13-17(4)11-9-10-16(2)3)21(25)15-22(26)23(20)27-18(5)24/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3

InChI Key

DZLSXQDQGMAPKJ-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
Cannabis sativa	LOTUS Database	35616633

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
Phenol ester
Monocyclic monoterpenoid
Phenoxy compound
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	6.84	ALOGPS
logP	7.3	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	112.64 m³·mol⁻¹	ChemAxon
Polarizability	44.24 Å³	ChemAxon
Number of Rings	1	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

74932475

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate (NP0280866)

MOL for NP0280866 (3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate)

3D MOL for NP0280866 (3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate)

3D SDF for NP0280866 (3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate)

3D-SDF for NP0280866 (3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate)

PDB for NP0280866 (3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate)

3D PDB for NP0280866 (3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate)

SMILES for NP0280866 (3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate)

INCHI for NP0280866 (3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate)

Structure for NP0280866 (3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate)

3D Structure for NP0280866 (3-(3,7-dimethylocta-2,6-dien-1-yl)-4,6-dihydroxy-2-pentylphenyl acetate)