Mrv1533007141517462D
36 39 0 0 1 0 999 V2000
5.7158 0.8250 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
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.7750 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
0.7145 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
2.1434 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
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 2 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
2.1434 2.0625 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 4.5375 0.0000 C 0 0 2 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
-0.7145 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 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 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 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
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
7 2 2 0 0 0 0
7 3 1 0 0 0 0
8 4 2 0 0 0 0
8 5 1 0 0 0 0
9 2 1 0 0 0 0
10 4 1 0 0 0 0
11 3 2 0 0 0 0
12 5 2 0 0 0 0
13 6 1 1 0 0 0
14 9 2 0 0 0 0
14 11 1 0 0 0 0
15 10 2 0 0 0 0
15 12 1 0 0 0 0
16 9 1 0 0 0 0
16 10 1 0 0 0 0
17 13 1 0 0 0 0
18 14 1 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 6 1 0 0 0 0
23 8 1 0 0 0 0
24 11 1 0 0 0 0
25 16 2 0 0 0 0
17 26 1 6 0 0 0
27 18 2 0 0 0 0
19 28 1 6 0 0 0
20 29 1 6 0 0 0
30 12 1 0 0 0 0
21 30 1 1 0 0 0
31 13 1 0 0 0 0
31 21 1 0 0 0 0
13 32 1 6 0 0 0
17 33 1 1 0 0 0
19 34 1 6 0 0 0
20 35 1 1 0 0 0
21 36 1 6 0 0 0
M END
> <DATABASE_ID>
FDB004597
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC3=C2C(=O)C2=C(C=C(C)C=C2O)C3=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1
> <INCHI_KEY>
HSWIRQIYASIOBE-JNHRPPPUSA-N
> <FORMULA>
C21H20O10
> <MOLECULAR_WEIGHT>
432.381
> <EXACT_MASS>
432.105646844
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
41.98113743566809
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,6-dihydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione
> <ALOGPS_LOGP>
0.71
> <JCHEM_LOGP>
0.9033634056666668
> <ALOGPS_LOGS>
-2.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.384816465769099
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.241426518585031
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346280806
> <JCHEM_POLAR_SURFACE_AREA>
173.97999999999996
> <JCHEM_REFRACTIVITY>
104.27929999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.23e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
emodin 8-glucoside
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB004597
> <GENERIC_NAME>
Glucocapangulin
$$$$