Licoisoflavone A
  Mrv2104 06072104202D          

 26 28  0  0  0  0            999 V2000
   -0.7029   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    0.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -1.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -2.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    0.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000229

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC1=C(O)C(=CC=C1O)C1=COC2=C(C(O)=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3

> <INCHI_KEY>
KCUZCRLRQVRBBV-UHFFFAOYSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.358

> <EXACT_MASS>
354.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.892053721969867

> <JCHEM_AVERAGE_POLARIZABILITY>
36.43910245626071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
4.501874067333334

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.93350274052494

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.535585812393612

> <JCHEM_PKA_STRONGEST_BASIC>
-5.347046407487893

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
97.9066

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licoisoflavone A

> <JCHEM_VEBER_RULE>
0

$$$$