Mrv2104 05262319392D
35 38 0 0 0 0 999 V2000
-6.2609 1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9754 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9754 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2609 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5465 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5465 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 1.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1175 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1175 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6899 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2609 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 3.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 -1.9520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4031 -2.3645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6886 -1.9520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6886 -1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4031 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9741 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
1 6 2 0 0 0 0
7 6 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
12 16 2 0 0 0 0
8 17 2 0 0 0 0
9 18 1 0 0 0 0
2 19 1 0 0 0 0
4 20 1 0 0 0 0
12 21 1 0 0 0 0
16 22 1 0 0 0 0
28 18 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
23 28 1 0 0 0 0
27 29 1 6 0 0 0
26 30 1 6 0 0 0
25 31 1 1 0 0 0
24 32 1 6 0 0 0
29 34 1 0 0 0 0
34 33 1 0 0 0 0
34 35 2 0 0 0 0
M END
> <DATABASE_ID>
NP0338701
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](OC(C)=O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1/C23H22O12/c1-8-17(29)19(31)22(33-9(2)24)23(32-8)35-21-18(30)16-14(28)6-11(25)7-15(16)34-20(21)10-3-4-12(26)13(27)5-10/h3-8,17,19,22-23,25-29,31H,1-2H3/t8-,17-,19+,22+,23-/s2
> <INCHI_KEY>
QYSPPPJDISHVRH-HKROHKGHNA-N
> <FORMULA>
C23H22O12
> <MOLECULAR_WEIGHT>
490.417
> <EXACT_MASS>
490.111126148
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
46.44828956168408
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetate
> <JCHEM_LOGP>
1.3432000809999998
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.8725324613966094
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372403248635596
> <JCHEM_PKA_STRONGEST_BASIC>
-3.612922572809443
> <JCHEM_POLAR_SURFACE_AREA>
192.44
> <JCHEM_REFRACTIVITY>
116.88329999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$