Mrv0541 02241210192D
35 38 0 0 0 0 999 V2000
0.3574 2.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 2.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -0.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 -2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 -2.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9294 -0.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 -2.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 -2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 -2.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 -1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9294 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 11 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
5 6 2 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 27 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
M END
> <DATABASE_ID>
NP0048795
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC1C(O)C(O)C(CO)OC1C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-8(25)33-23-20(32)19(31)16(7-24)35-22(23)18-13(29)5-12(28)17-14(30)6-15(34-21(17)18)9-2-3-10(26)11(27)4-9/h2-6,16,19-20,22-24,26-29,31-32H,7H2,1H3
> <INCHI_KEY>
BUWALTSLLYTARL-UHFFFAOYSA-N
> <FORMULA>
C23H22O12
> <MOLECULAR_WEIGHT>
490.4136
> <EXACT_MASS>
490.111126168
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
46.5055647892709
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate
> <ALOGPS_LOGP>
1.17
> <JCHEM_LOGP>
0.08692831733333334
> <ALOGPS_LOGS>
-2.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.598953609306742
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.198448084799366
> <JCHEM_PKA_STRONGEST_BASIC>
-2.979193257631163
> <JCHEM_POLAR_SURFACE_AREA>
203.44
> <JCHEM_REFRACTIVITY>
117.16460000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.22e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$