Mrv0541 05061308062D
27 29 0 0 0 0 999 V2000
-0.0980 -0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4323 0.3627 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
7.1447 -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
5.7158 -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
7.1447 0.0000 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
1.4289 -1.6500 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
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -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
4.2868 -1.6500 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
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -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
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
9 6 2 0 0 0 0
12 4 2 0 0 0 0
12 5 1 0 0 0 0
12 6 1 0 0 0 0
13 7 2 0 0 0 0
13 8 1 0 0 0 0
14 10 1 0 0 0 0
15 9 1 0 0 0 0
16 11 2 0 0 0 0
16 14 1 0 0 0 0
17 11 1 0 0 0 0
18 10 1 0 0 0 0
19 15 1 0 0 0 0
19 17 2 0 0 0 0
20 14 2 0 0 0 0
20 19 1 0 0 0 0
21 1 1 0 0 0 0
21 2 1 0 0 0 0
21 18 1 0 0 0 0
22 13 1 0 0 0 0
23 15 2 0 0 0 0
24 18 1 0 0 0 0
25 20 1 0 0 0 0
26 3 1 0 0 0 0
26 17 1 0 0 0 0
27 16 1 0 0 0 0
27 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013439
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C2CC(O)C(C)(C)OC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+
> <INCHI_KEY>
GUQGMEWOCKDLDE-RMKNXTFCSA-N
> <FORMULA>
C21H22O6
> <MOLECULAR_WEIGHT>
370.3958
> <EXACT_MASS>
370.141638436
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
39.706590224694054
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
> <ALOGPS_LOGP>
3.21
> <JCHEM_LOGP>
3.7245573916666666
> <ALOGPS_LOGS>
-4.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.116813689954514
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.268978109953846
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3326512486799613
> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001
> <JCHEM_REFRACTIVITY>
102.09429999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.32e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
xanthohumol B
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013439
> <GENERIC_NAME>
Xanthohumol B
$$$$