Mrv0541 05061312392D
34 37 0 0 0 0 999 V2000
0.0000 0.0000 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
5.0013 -1.2375 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
5.7158 0.0000 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
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
6.4302 -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
6.4302 -0.4125 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
7.8592 2.0625 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
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 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
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 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 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 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
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
7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
10 3 1 0 0 0 0
10 5 2 0 0 0 0
11 6 2 0 0 0 0
11 7 1 0 0 0 0
12 6 1 0 0 0 0
13 8 1 0 0 0 0
14 4 1 0 0 0 0
15 8 1 0 0 0 0
15 10 1 0 0 0 0
16 5 1 0 0 0 0
16 14 2 0 0 0 0
17 7 2 0 0 0 0
18 9 1 0 0 0 0
19 12 2 0 0 0 0
19 13 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 9 1 0 0 0 0
25 12 1 0 0 0 0
26 13 2 0 0 0 0
27 20 1 0 0 0 0
28 21 1 0 0 0 0
29 22 1 0 0 0 0
30 1 1 0 0 0 0
30 11 1 0 0 0 0
31 2 1 0 0 0 0
31 14 1 0 0 0 0
32 15 1 0 0 0 0
32 17 1 0 0 0 0
33 16 1 0 0 0 0
33 23 1 0 0 0 0
34 18 1 0 0 0 0
34 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021337
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(OC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C23H26O11/c1-30-11-6-12(25)19-13(26)8-15(32-17(19)7-11)10-3-4-14(31-2)16(5-10)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-7,15,18,20-25,27-29H,8-9H2,1-2H3
> <INCHI_KEY>
VHGJMSVFUPCQGC-UHFFFAOYSA-N
> <FORMULA>
C23H26O11
> <MOLECULAR_WEIGHT>
478.4459
> <EXACT_MASS>
478.147511674
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
47.44978165829623
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-2-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
0.26
> <JCHEM_LOGP>
0.5552627473333329
> <ALOGPS_LOGS>
-2.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.201147884118004
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.888383560937221
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549110475
> <JCHEM_POLAR_SURFACE_AREA>
164.36999999999998
> <JCHEM_REFRACTIVITY>
114.37969999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.97e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-methoxy-2-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzopyran-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021337
> <GENERIC_NAME>
Persicogenin 3'-glucoside
$$$$