Mrv0541 05061311452D
29 31 0 0 0 0 999 V2000
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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
2.1434 -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
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -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
6.4302 -1.2375 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
1.4289 0.0000 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 0.8250 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
7.1447 -1.6500 0.0000 O 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
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
11 6 1 0 0 0 0
14 1 1 0 0 0 0
14 2 1 0 0 0 0
14 4 1 0 0 0 0
15 3 1 0 0 0 0
15 5 1 0 0 0 0
15 6 2 0 0 0 0
16 7 2 0 0 0 0
16 8 1 0 0 0 0
17 9 2 0 0 0 0
17 10 1 0 0 0 0
18 11 1 0 0 0 0
19 12 2 0 0 0 0
19 18 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 13 1 0 0 0 0
22 16 1 0 0 0 0
23 20 2 0 0 0 0
23 21 1 0 0 0 0
24 18 2 0 0 0 0
24 23 1 0 0 0 0
25 17 1 0 0 0 0
26 19 1 0 0 0 0
27 20 1 0 0 0 0
28 21 2 0 0 0 0
29 22 1 0 0 0 0
29 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020035
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CC\C(C)=C/CC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C24H28O5/c1-14(2)4-5-15(3)6-11-18-19(26)12-20(27)23-21(28)13-22(29-24(18)23)16-7-9-17(25)10-8-16/h6-10,12,14,22,25-27H,4-5,11,13H2,1-3H3/b15-6-
> <INCHI_KEY>
UUTNYYVTIPFXOI-UUASQNMZSA-N
> <FORMULA>
C24H28O5
> <MOLECULAR_WEIGHT>
396.4761
> <EXACT_MASS>
396.193674006
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
43.95330467589245
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
8-[(2Z)-3,6-dimethylhept-2-en-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
4.83
> <JCHEM_LOGP>
6.184400141
> <ALOGPS_LOGS>
-4.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.450032981077806
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.729239412948994
> <JCHEM_PKA_STRONGEST_BASIC>
-3.863091484174217
> <JCHEM_POLAR_SURFACE_AREA>
86.99
> <JCHEM_REFRACTIVITY>
113.88419999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.86e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-[(2Z)-3,6-dimethylhept-2-en-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020035
> <GENERIC_NAME>
8-(3,6-Dimethyl-2-heptenyl)-naringenin
$$$$