Mrv0541 05061309592D
44 48 0 0 0 0 999 V2000
6.4302 -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
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
2.2960 -5.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 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
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 -4.4120 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
0.7145 -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
7.1447 0.0000 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
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5253 -2.9599 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
2.4454 -3.7445 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 0.8250 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
1.8111 -5.8331 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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 -4.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 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
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7553 -4.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 -2.7050 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
5.7158 0.0000 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
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -2.9599 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 3 2 0 0 0 0
9 1 1 0 0 0 0
10 3 1 0 0 0 0
10 5 2 0 0 0 0
11 6 2 0 0 0 0
11 7 1 0 0 0 0
12 6 1 0 0 0 0
13 8 1 0 0 0 0
14 4 1 0 0 0 0
15 5 1 0 0 0 0
15 14 2 0 0 0 0
16 7 2 0 0 0 0
17 12 2 0 0 0 0
17 16 1 0 0 0 0
18 9 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 10 1 0 0 0 0
25 13 1 0 0 0 0
25 21 1 0 0 0 0
26 19 1 0 0 0 0
26 24 2 0 0 0 0
27 22 1 0 0 0 0
28 23 1 0 0 0 0
29 8 1 0 0 0 0
30 11 1 0 0 0 0
31 12 1 0 0 0 0
32 13 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 22 1 0 0 0 0
38 23 1 0 0 0 0
39 2 1 0 0 0 0
39 15 1 0 0 0 0
40 9 1 0 0 0 0
40 27 1 0 0 0 0
41 16 1 0 0 0 0
41 24 1 0 0 0 0
42 14 1 0 0 0 0
42 27 1 0 0 0 0
43 25 1 0 0 0 0
43 28 1 0 0 0 0
44 26 1 0 0 0 0
44 28 1 0 0 0 0
M END
> <DATABASE_ID>
NP0048883
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(C(O)CO)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)42-14-4-3-10(5-15(14)39-2)24-26(19(34)17-12(31)6-11(30)7-16(17)41-24)44-28-23(38)21(36)25(43-28)13(32)8-29/h3-7,9,13,18,20-23,25,27-33,35-38H,8H2,1-2H3
> <INCHI_KEY>
ZLIPIZSDFWLLOS-UHFFFAOYSA-N
> <FORMULA>
C28H32O16
> <MOLECULAR_WEIGHT>
624.5441
> <EXACT_MASS>
624.169034976
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
60.38286560309467
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.01
> <JCHEM_LOGP>
-1.2200993666666664
> <ALOGPS_LOGS>
-2.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.107366032719685
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.437259917069005
> <JCHEM_PKA_STRONGEST_BASIC>
-3.524515060559172
> <JCHEM_POLAR_SURFACE_AREA>
254.5199999999999
> <JCHEM_REFRACTIVITY>
144.35849999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.96e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}chromen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$