Mrv1652303192001543D          

 27 29  0  0  0  0            999 V2000
   -4.3498    0.3786   -2.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026   -1.0522   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713   -1.1292   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    1.3389   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    1.2932   -1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395    1.6985    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.7099   -2.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.0975   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100   -0.4549    3.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -0.9286    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.2745   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    0.3814   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    0.7457    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856    1.2142   -2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    0.4344    2.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -1.0581    3.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.3089    2.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.0244    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    0.3050   -1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -0.7447    2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    0.1555    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    1.6447   -3.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    1.0227    2.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -1.9275    4.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -2.1342    3.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -0.2028   -1.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889    0.4640    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  3  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  2  0  0  0  0
 18 27  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000745

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C(CC=C(C)C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-11(2)4-6-13-15(23)9-16(24)20-17(25)10-18(27-21(13)20)12-5-7-14(22)19(8-12)26-3/h4-5,7-10,22-24H,6H2,1-3H3

> <INCHI_KEY>
IHRNYHWGJUMPFJ-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.385

> <EXACT_MASS>
368.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88756651542985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.277584867333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.099461808878923

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.409119881306172

> <JCHEM_PKA_STRONGEST_BASIC>
-4.776260583563376

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
103.6199

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000745

> <GENERIC_NAME>
Isocannflavin B

$$$$