Mrv1533004171500452D
31 33 0 0 0 0 999 V2000
-5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 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
-4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -5.3625 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
-5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -10.3125 0.0000 O 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 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 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
1 2 1 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
7 6 1 4 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
14 23 1 0 0 0 0
23 24 1 0 0 0 0
12 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
9 27 1 0 0 0 0
11 28 1 0 0 0 0
6 29 1 0 0 0 0
29 30 2 0 0 0 0
3 30 1 0 0 0 0
30 31 1 0 0 0 0
M END
> <DATABASE_ID>
NP0329603
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC=C(C=CC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(=O)O2)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C20H22O11/c1-28-13-5-3-9(6-11(13)22)2-4-10-7-12(23)18(19(27)29-10)31-20-17(26)16(25)15(24)14(8-21)30-20/h2-7,14-17,20-26H,8H2,1H3
> <INCHI_KEY>
ZAQHLKKETXFKKN-UHFFFAOYSA-N
> <FORMULA>
C20H22O11
> <MOLECULAR_WEIGHT>
438.385
> <EXACT_MASS>
438.116211528
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
42.74212183456838
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-pyran-2-one
> <ALOGPS_LOGP>
0.07
> <JCHEM_LOGP>
-0.48253320966666635
> <ALOGPS_LOGS>
-2.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.836680619727531
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.524579997557305
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923805551806
> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998
> <JCHEM_REFRACTIVITY>
106.8143
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.88e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pyran-2-one
> <JCHEM_VEBER_RULE>
0
$$$$