6,8-Diprenylnaringenin
  Mrv2104 06072104222D          

 30 32  0  0  1  0            999 V2000
    5.8309  -11.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027  -14.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676  -11.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205  -14.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4082  -10.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098  -13.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133  -12.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027  -11.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027  -13.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851  -13.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851  -12.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240  -13.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449  -12.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415  -13.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2624  -11.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027  -11.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676  -13.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697  -12.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659  -11.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133  -10.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569  -13.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871  -12.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765  -10.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906  -11.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -9.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429  -13.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240   -9.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027   -9.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254  -13.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429  -14.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000374

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C(CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3

> <INCHI_KEY>
HCNLDGTUMBOHKT-UHFFFAOYSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.494

> <EXACT_MASS>
408.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.24805611482100604

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31907803086477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
6.292242049000001

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.070830180014887

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.50827130496677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.961077727446398

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
119.7754

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$