Mrv0541 05061309512D
33 36 0 0 0 0 999 V2000
-3.5724 -1.2375 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
-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
-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
5.0013 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
-2.1434 -0.4125 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
-2.8579 0.0000 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
4.2868 2.4750 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
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 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
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 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
-2.1434 -1.2375 0.0000 O 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
5.0013 3.7125 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
3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 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
0.0000 0.8250 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
3 2 2 0 0 0 0
8 2 1 0 0 0 0
8 4 2 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
11 6 2 0 0 0 0
12 3 1 0 0 0 0
12 9 2 0 0 0 0
13 5 2 0 0 0 0
13 8 1 0 0 0 0
14 6 1 0 0 0 0
15 7 1 0 0 0 0
16 10 1 0 0 0 0
16 14 2 0 0 0 0
17 11 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
19 17 2 0 0 0 0
20 18 1 0 0 0 0
21 20 1 0 0 0 0
22 17 1 0 0 0 0
22 21 1 0 0 0 0
23 7 1 0 0 0 0
24 9 1 0 0 0 0
25 10 2 0 0 0 0
26 11 1 0 0 0 0
27 18 1 0 0 0 0
28 19 1 0 0 0 0
29 20 1 0 0 0 0
30 21 1 0 0 0 0
31 1 1 0 0 0 0
31 12 1 0 0 0 0
32 13 1 0 0 0 0
32 14 1 0 0 0 0
33 15 1 0 0 0 0
33 22 1 0 0 0 0
M END
> <DATABASE_ID>
NP0048834
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(C1OC(CO)C(O)C(O)C1O)=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-31-12-3-2-8(4-9(12)24)13-5-10(25)16-14(32-13)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3
> <INCHI_KEY>
ADVFPEKLSDNTRV-UHFFFAOYSA-N
> <FORMULA>
C22H22O11
> <MOLECULAR_WEIGHT>
462.4035
> <EXACT_MASS>
462.116211546
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
45.66968058942281
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
> <ALOGPS_LOGP>
0.51
> <JCHEM_LOGP>
-0.20830303699999958
> <ALOGPS_LOGS>
-2.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.809086804981058
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197767423787099
> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192626943843
> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998
> <JCHEM_REFRACTIVITY>
112.49539999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.30e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$