Mrv2104 05262315532D
35 38 0 0 0 0 999 V2000
7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 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
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 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
2.1434 -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
5.7158 -1.6500 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
3.5724 -0.4125 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
5.7158 -2.4750 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
3.5724 2.0625 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
3.5724 -1.2375 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
5.7158 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 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
6.4302 -1.2375 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
2.8579 -1.6500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 3 2 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
10 6 2 0 0 0 0
11 7 2 0 0 0 0
12 5 2 0 0 0 0
12 11 1 0 0 0 0
13 6 1 0 0 0 0
13 11 1 0 0 0 0
14 3 1 0 0 0 0
15 4 2 0 0 0 0
16 7 1 0 0 0 0
17 8 1 0 0 0 0
18 14 2 0 0 0 0
18 15 1 0 0 0 0
19 17 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 9 1 0 0 0 0
22 16 2 0 0 0 0
23 21 1 0 0 0 0
24 8 1 0 0 0 0
25 10 1 0 0 0 0
26 12 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 14 1 0 0 0 0
32 2 1 0 0 0 0
32 15 1 0 0 0 0
33 13 2 0 0 0 0
33 22 1 0 0 0 0
34 16 1 0 0 0 0
34 23 1 0 0 0 0
35 17 1 0 0 0 0
35 23 1 0 0 0 0
M CHG 1 33 1
M END
> <DATABASE_ID>
NP0337991
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
> <INCHI_IDENTIFIER>
InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1
> <INCHI_KEY>
PXUQTDZNOHRWLI-UHFFFAOYNA-O
> <FORMULA>
C23H25O12
> <MOLECULAR_WEIGHT>
493.44
> <EXACT_MASS>
493.134052665
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
60
> <JCHEM_AVERAGE_POLARIZABILITY>
47.618031868094484
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_LOGP>
0.16599999999999837
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.421262411832434
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3829279988198975
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262
> <JCHEM_POLAR_SURFACE_AREA>
191.66999999999996
> <JCHEM_REFRACTIVITY>
127.20299999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$