Mrv0541 05061306552D
31 34 0 0 0 0 999 V2000
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 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
-2.1434 -0.4125 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
-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
-0.7145 2.0625 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
3.5724 3.7125 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
0.0000 2.4750 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
-0.7145 1.2375 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
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 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
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 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
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
10 1 1 0 0 0 0
11 6 2 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 9 2 0 0 0 0
14 8 2 0 0 0 0
14 11 1 0 0 0 0
15 9 1 0 0 0 0
16 12 1 0 0 0 0
16 15 2 0 0 0 0
17 10 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 13 1 0 0 0 0
21 16 1 0 0 0 0
21 20 2 0 0 0 0
22 19 1 0 0 0 0
23 12 2 0 0 0 0
24 13 1 0 0 0 0
25 17 1 0 0 0 0
26 18 1 0 0 0 0
27 19 1 0 0 0 0
28 2 1 0 0 0 0
28 20 1 0 0 0 0
29 10 1 0 0 0 0
29 22 1 0 0 0 0
30 14 1 0 0 0 0
30 15 1 0 0 0 0
31 21 1 0 0 0 0
31 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011093
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(OC2OC(C)C(O)C(O)C2O)C2=C(OC(=CC2=O)C2=CC=CC=C2)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O9/c1-10-17(25)18(26)19(27)22(29-10)31-21-16-12(23)8-14(11-6-4-3-5-7-11)30-15(16)9-13(24)20(21)28-2/h3-10,17-19,22,24-27H,1-2H3
> <INCHI_KEY>
NNXFUYOQDUBSHH-UHFFFAOYSA-N
> <FORMULA>
C22H22O9
> <MOLECULAR_WEIGHT>
430.4047
> <EXACT_MASS>
430.126382302
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
43.2789192772026
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-hydroxy-6-methoxy-2-phenyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one
> <ALOGPS_LOGP>
1.55
> <JCHEM_LOGP>
0.9814250630000005
> <ALOGPS_LOGS>
-2.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.213288653098141
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.049458794783839
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003835893244
> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003
> <JCHEM_REFRACTIVITY>
107.99689999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.63e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-6-methoxy-2-phenyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011093
> <GENERIC_NAME>
5,7-Dihydroxy-6-methoxyflavone 5-rhamnoside
$$$$