Mrv1652303192001543D          

 25 26  0  0  0  0            999 V2000
    7.3684   -2.0515   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826   -1.7787   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669   -0.6859   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228    0.1470   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330    1.2535    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    2.0732    1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.4948    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    0.6916   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    0.9226   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.2443    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    0.5569    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -0.2362    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    0.0295   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -0.9021   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -1.8103   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998   -2.0215   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9398   -1.3473   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703   -2.9589    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    1.1111    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298    1.4380    0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448    2.3203   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    1.9361    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    3.0393    1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    1.6504    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -0.4142   -0.7433 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  8 25  2  0  0  0  0
 25  3  1  0  0  0  0
 24 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000751

> <DATABASE_NAME>
CDB

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

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

> <INCHI_KEY>
ZRAWGGRJVKXQIK-UHFFFAOYSA-N

> <FORMULA>
C21H26O4

> <MOLECULAR_WEIGHT>
342.435

> <EXACT_MASS>
342.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86730656822449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
5.315702332666667

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.114854368021563

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.429018167858535

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5628721751332515

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
101.52720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000751

> <GENERIC_NAME>
3,4'-Dihydroxy-5,3'-dimethoxy-5' isoprenyl bibenzyl

$$$$