Mrv0541 02241221082D
26 27 0 0 0 0 999 V2000
-1.1277 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4133 -0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4133 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3012 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4446 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4446 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3012 -1.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5880 0.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -1.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 0.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2712 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2712 -2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9856 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -1.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2712 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
12 10 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
11 15 2 0 0 0 0
7 16 2 0 0 0 0
15 17 1 0 0 0 0
4 18 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
21 25 1 0 0 0 0
19 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001599
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1CC(O)C(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+
> <INCHI_KEY>
YSOKENZJQWPLRA-UXBLZVDNSA-N
> <FORMULA>
C21H22O5
> <MOLECULAR_WEIGHT>
354.3964
> <EXACT_MASS>
354.146723814
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
38.902982384264064
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
> <ALOGPS_LOGP>
3.29
> <JCHEM_LOGP>
4.331213002666666
> <ALOGPS_LOGS>
-4.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.112576895823786
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.246180823362693
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0593517556375085
> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001
> <JCHEM_REFRACTIVITY>
101.9878
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.95e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
xanthoangelol D
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001599
> <GENERIC_NAME>
Xanthoangelol D
$$$$