Mrv0541 05061311292D
43 47 0 0 0 0 999 V2000
-1.4289 3.3000 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
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 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
5.0013 3.7125 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
7.8592 6.1875 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
-1.4289 2.4750 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
5.7158 3.3000 0.0000 C 0 0 0 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
1.4289 2.4750 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 5.7750 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
-2.1434 2.0625 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
6.4302 6.1875 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 5.7750 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
5.7158 4.9500 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
2.1434 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
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 7.0125 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
-2.8579 2.4750 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
6.4302 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.1875 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 4.5375 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 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 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
7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
10 1 1 0 0 0 0
11 3 2 0 0 0 0
11 4 1 0 0 0 0
12 5 2 0 0 0 0
12 6 1 0 0 0 0
13 9 2 0 0 0 0
13 11 1 0 0 0 0
14 7 2 0 0 0 0
15 7 1 0 0 0 0
16 8 1 0 0 0 0
17 14 1 0 0 0 0
18 10 1 0 0 0 0
19 13 1 0 0 0 0
19 17 1 0 0 0 0
20 16 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 15 2 0 0 0 0
26 17 2 0 0 0 0
26 25 1 0 0 0 0
27 23 1 0 0 0 0
28 24 1 0 0 0 0
29 8 1 0 0 0 0
30 14 1 0 0 0 0
31 18 1 0 0 0 0
32 19 2 0 0 0 0
33 20 1 0 0 0 0
34 21 1 0 0 0 0
35 22 1 0 0 0 0
36 23 1 0 0 0 0
37 24 1 0 0 0 0
38 2 1 0 0 0 0
38 25 1 0 0 0 0
39 9 1 0 0 0 0
39 26 1 0 0 0 0
40 10 1 0 0 0 0
40 27 1 0 0 0 0
41 12 1 0 0 0 0
41 28 1 0 0 0 0
42 15 1 0 0 0 0
42 27 1 0 0 0 0
43 16 1 0 0 0 0
43 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019570
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)42-15-7-14(30)17-19(32)13(9-39-26(17)25(15)38-2)11-3-5-12(6-4-11)41-28-24(37)22(35)20(33)16(8-29)43-28/h3-7,9-10,16,18,20-24,27-31,33-37H,8H2,1-2H3
> <INCHI_KEY>
SVRABECZTWRKCD-UHFFFAOYSA-N
> <FORMULA>
C28H32O15
> <MOLECULAR_WEIGHT>
608.5447
> <EXACT_MASS>
608.174120354
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
59.916458851729956
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-8-methoxy-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.04
> <JCHEM_LOGP>
-0.5700250960000004
> <ALOGPS_LOGS>
-2.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.906114697126643
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.000260334171067
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506
> <JCHEM_POLAR_SURFACE_AREA>
234.2899999999999
> <JCHEM_REFRACTIVITY>
140.89119999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-8-methoxy-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019570
> <GENERIC_NAME>
Isotectorigenin 4'-glucoside 7-rhamnoside
$$$$