Mrv0541 02241210062D
41 46 0 0 0 0 999 V2000
-2.1824 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1824 -1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 -1.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 -1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0413 -1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0413 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6724 -3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3848 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3848 -1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6724 -1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8975 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6126 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6126 -1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8975 -1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 0.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8975 0.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3277 -1.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0999 -3.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 0.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4714 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4714 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 2.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1865 0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1865 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9002 -0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9002 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6697 2.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3848 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3848 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6697 0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 3.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6697 3.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0999 0.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3277 -0.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3277 1.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 3 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 36 1 0 0 0 0
6 17 2 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
11 12 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
26 37 2 0 0 0 0
27 28 2 0 0 0 0
27 32 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 40 1 0 0 0 0
31 32 2 0 0 0 0
31 41 1 0 0 0 0
33 34 2 0 0 0 0
33 38 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 39 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017743
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC=C(C=C1)C1OC2=C(C(O)=CC(O)=C2)C(=O)C1C1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2
> <INCHI_KEY>
IMIXFUXOSFSXPC-UHFFFAOYSA-N
> <FORMULA>
C30H22O11
> <MOLECULAR_WEIGHT>
558.4891
> <EXACT_MASS>
558.116211546
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
53.67297816303785
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
3.90
> <JCHEM_LOGP>
5.070195214
> <ALOGPS_LOGS>
-4.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.139342521437715
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.31206488095129
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8634534928319573
> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998
> <JCHEM_REFRACTIVITY>
143.17200000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.53e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017743
> <GENERIC_NAME>
Dihydromorelloflavone
$$$$