Mrv0541 05061309522D
25 27 0 0 0 0 999 V2000
9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
8 7 1 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
12 7 2 0 0 0 0
13 3 2 0 0 0 0
13 4 1 0 0 0 0
14 9 2 0 0 0 0
14 10 1 0 0 0 0
15 5 2 0 0 0 0
15 6 1 0 0 0 0
16 9 1 0 0 0 0
17 11 1 0 0 0 0
18 11 1 0 0 0 0
18 13 1 0 0 0 0
19 10 2 0 0 0 0
20 16 2 0 0 0 0
20 17 1 0 0 0 0
20 19 1 0 0 0 0
21 14 1 0 0 0 0
22 16 1 0 0 0 0
23 17 2 0 0 0 0
24 8 1 0 0 0 0
24 15 1 0 0 0 0
25 18 1 0 0 0 0
25 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016689
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCOC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-12(2)7-8-24-15-5-3-13(4-6-15)18-11-17(23)20-16(22)9-14(21)10-19(20)25-18/h3-7,9-10,18,21-22H,8,11H2,1-2H3
> <INCHI_KEY>
GYSDUVRPSWKYDJ-UHFFFAOYSA-N
> <FORMULA>
C20H20O5
> <MOLECULAR_WEIGHT>
340.3698
> <EXACT_MASS>
340.13107375
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
37.10636615968449
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7-dihydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
3.11
> <JCHEM_LOGP>
4.342248196000001
> <ALOGPS_LOGS>
-4.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.653155606714913
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.921833859807965
> <JCHEM_PKA_STRONGEST_BASIC>
-3.861319654049411
> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001
> <JCHEM_REFRACTIVITY>
94.89029999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.46e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
selinone
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016689
> <GENERIC_NAME>
4'-Prenylnaringenin
$$$$