Mrv0541 05061309482D
30 32 0 0 0 0 999 V2000
6.4302 2.0625 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
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 7.4250 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
0.0000 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 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
7 6 1 0 0 0 0
11 4 2 0 0 0 0
11 5 1 0 0 0 0
11 6 1 0 0 0 0
12 8 2 0 0 0 0
12 9 1 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
15 9 2 0 0 0 0
16 10 1 0 0 0 0
17 13 1 0 0 0 0
17 14 2 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 10 1 0 0 0 0
23 13 2 0 0 0 0
24 14 1 0 0 0 0
25 15 1 0 0 0 0
26 18 1 0 0 0 0
27 19 1 0 0 0 0
28 20 1 0 0 0 0
29 12 1 0 0 0 0
29 21 1 0 0 0 0
30 16 1 0 0 0 0
30 21 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM031004
> <DATABASE_NAME>
chemdb
> <SMILES>
OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-12-8-14(24)17(15(25)9-12)13(23)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-22,24-28H,6-7,10H2
> <INCHI_KEY>
PDEJQNUGODFPTR-UHFFFAOYSA-N
> <FORMULA>
C21H24O9
> <MOLECULAR_WEIGHT>
420.4099
> <EXACT_MASS>
420.142032366
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
42.22728553495213
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(2,6-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one
> <ALOGPS_LOGP>
0.56
> <JCHEM_LOGP>
1.9310377609999994
> <ALOGPS_LOGS>
-2.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.110595710378739
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.831131253945943
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758653
> <JCHEM_POLAR_SURFACE_AREA>
156.91
> <JCHEM_REFRACTIVITY>
103.87079999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(2,6-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one
> <JCHEM_VEBER_RULE>
0
> <NAME>
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside
> <CAS>
73519-16-1
$$$$