Mrv0541 02241220402D
34 37 0 0 0 0 999 V2000
-3.4768 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 -2.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -1.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 -2.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -3.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 -3.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 -0.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 -2.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9452 -0.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3774 0.6878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2021 0.6649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5946 -0.0607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1625 -0.7634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3378 -0.7405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5550 -1.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4193 -0.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6343 1.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9057 -1.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6222 3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 2.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4171 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 3.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 5 1 0 0 0 0
2 19 1 0 0 0 0
19 3 2 0 0 0 0
3 4 1 0 0 0 0
6 5 1 0 0 0 0
5 4 2 0 0 0 0
4 7 1 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
12 10 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
7 16 2 0 0 0 0
15 18 1 0 0 0 0
3 17 1 0 0 0 0
2 30 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 29 1 1 0 0 0
22 23 1 0 0 0 0
22 28 1 6 0 0 0
23 24 1 0 0 0 0
23 27 1 1 0 0 0
24 25 1 0 0 0 0
24 26 1 6 0 0 0
29 33 1 0 0 0 0
25 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
M END
> <DATABASE_ID>
NP0046804
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C23H22O11/c1-10(24)31-9-18-20(28)21(29)22(30)23(34-18)32-13-6-14(26)19-15(27)8-16(33-17(19)7-13)11-2-4-12(25)5-3-11/h2-8,18,20-23,25-26,28-30H,9H2,1H3/t18-,20-,21+,22-,23-/m1/s1
> <INCHI_KEY>
LYFXRHUNCZZUTQ-DODNOZFWSA-N
> <FORMULA>
C23H22O11
> <MOLECULAR_WEIGHT>
474.4142
> <EXACT_MASS>
474.116211546
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
46.21038746001814
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate
> <ALOGPS_LOGP>
1.26
> <JCHEM_LOGP>
0.8797464506666666
> <ALOGPS_LOGS>
-3.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.93337605351628
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305521445059279
> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102814951009
> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998
> <JCHEM_REFRACTIVITY>
114.20979999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.70e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$