Isoxanthohumol
  Mrv1572001071617292D          

 26 28  0  0  0  0            999 V2000
    0.7145   -4.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.5712    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  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
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012290

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C2C(=O)CC(OC2=C(CC=C(C)C)C(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3

> <INCHI_KEY>
YKGCBLWILMDSAV-UHFFFAOYSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.402

> <EXACT_MASS>
354.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40126742507229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
4.059569105666666

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.478487883256605

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.664454342976803

> <JCHEM_PKA_STRONGEST_BASIC>
-4.626074648338253

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
100.01489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoxanthohumol(sophora)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012290

> <GENERIC_NAME>
Isoxanthohumol

$$$$