Mrv2104 05262306392D
41 45 0 0 0 0 999 V2000
5.7158 -4.9500 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
4.2868 0.0000 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
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 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
2.8579 0.0000 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
4.2868 0.8250 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
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 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
0.7145 -1.2375 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 -3.7125 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
6.4302 -2.8875 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
2.1434 -0.4125 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
3.5724 -2.8875 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
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 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
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 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 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
8 1 1 0 0 0 0
9 2 1 0 0 0 0
9 4 2 0 0 0 0
10 5 2 0 0 0 0
10 6 1 0 0 0 0
11 3 1 0 0 0 0
12 4 1 0 0 0 0
12 11 2 0 0 0 0
13 5 1 0 0 0 0
14 7 1 0 0 0 0
15 6 2 0 0 0 0
16 13 2 0 0 0 0
16 15 1 0 0 0 0
17 8 1 0 0 0 0
18 14 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 20 1 0 0 0 0
22 9 1 0 0 0 0
23 19 1 0 0 0 0
23 22 2 0 0 0 0
24 18 1 0 0 0 0
25 21 1 0 0 0 0
26 24 1 0 0 0 0
27 10 1 0 0 0 0
28 11 1 0 0 0 0
29 12 1 0 0 0 0
30 13 1 0 0 0 0
31 14 1 0 0 0 0
32 17 1 0 0 0 0
33 18 1 0 0 0 0
34 19 2 0 0 0 0
35 20 1 0 0 0 0
36 21 1 0 0 0 0
37 7 1 0 0 0 0
37 26 1 0 0 0 0
38 8 1 0 0 0 0
38 25 1 0 0 0 0
39 15 1 0 0 0 0
39 22 1 0 0 0 0
40 23 1 0 0 0 0
40 26 1 0 0 0 0
41 24 1 0 0 0 0
41 25 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335972
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C26H28O15/c1-8-17(32)20(35)21(36)25(38-8)41-24-18(33)14(31)7-37-26(24)40-23-19(34)16-13(30)5-10(27)6-15(16)39-22(23)9-2-3-11(28)12(29)4-9/h2-6,8,14,17-18,20-21,24-33,35-36H,7H2,1H3
> <INCHI_KEY>
IKTXLMAFUIXYTI-UHFFFAOYNA-N
> <FORMULA>
C26H28O15
> <MOLECULAR_WEIGHT>
580.495
> <EXACT_MASS>
580.142820202
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
55.04000955167331
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
> <JCHEM_LOGP>
-0.23842603299999976
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.872518822015038
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3724055910981265
> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182629449046
> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994
> <JCHEM_REFRACTIVITY>
134.18259999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$