Mrv1652303192001313D          

 25 26  0  0  0  0            999 V2000
   -6.3631    0.9427   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    2.8454    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392   -0.5480    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -3.8059    2.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    1.4608   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -0.6677   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    0.3775    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    0.3774   -1.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -0.2259   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    1.5096   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -0.1595    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -1.8747    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    0.9744   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    1.7025   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -0.9280   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    0.5584    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -0.4557   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    1.7152   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015    0.0274    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -2.1254    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -1.3995   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636    2.6893   -1.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -1.6428    0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589   -0.7386    1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -3.0684    1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  3  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
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 12 20  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000328

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC(CCC2=CC(CC=C(C)C)=C(O)C(OC)=C2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O4/c1-14(2)5-8-17-9-15(12-20(25-4)21(17)23)6-7-16-10-18(22)13-19(11-16)24-3/h5,9-13,22-23H,6-8H2,1-4H3

> <INCHI_KEY>
MTPFJBMNZHSOND-UHFFFAOYSA-N

> <FORMULA>
C21H26O4

> <MOLECULAR_WEIGHT>
342.435

> <EXACT_MASS>
342.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.354109816181364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxy-6-(3-methylbut-2-en-1-yl)phenol

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
5.315702332666667

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.201690626478236

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.460131971491059

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5624920327176115

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
101.52719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxy-6-(3-methylbut-2-en-1-yl)phenol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000328

> <GENERIC_NAME>
3-[2-(3-Isoprenyl-4-hydroxy-5-methoxy-phenyl)ethyl]-5-methoxyphenol

$$$$