Mrv0541 09041206472D
25 28 0 0 0 0 999 V2000
-1.4883 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 2.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 4.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 3.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3676 3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3690 2.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 2.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5115 3.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0603 2.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3690 0.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0833 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4724 1.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 0.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 2.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 23 1 0 0 0 0
2 5 2 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 16 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
21 25 1 0 0 0 0
23 24 2 0 0 0 0
M END
> <DATABASE_ID>
FDB001548
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H12O8/c1-22-17-14(21)12-10(5-11-16(13(12)20)24-6-23-11)25-15(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3
> <INCHI_KEY>
BBZORTSKYSEICL-UHFFFAOYSA-N
> <FORMULA>
C17H12O8
> <MOLECULAR_WEIGHT>
344.2724
> <EXACT_MASS>
344.05321736
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
33.01905959407638
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-(3,4-dihydroxyphenyl)-9-hydroxy-7-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one
> <ALOGPS_LOGP>
2.65
> <JCHEM_LOGP>
2.1959256426666665
> <ALOGPS_LOGS>
-3.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.980381696020272
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.35183705881557
> <JCHEM_PKA_STRONGEST_BASIC>
-4.406539562964967
> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002
> <JCHEM_REFRACTIVITY>
85.39940000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-(3,4-dihydroxyphenyl)-9-hydroxy-7-methoxy-2H-[1,3]dioxolo[4,5-g]chromen-8-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001548
> <GENERIC_NAME>
5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone
$$$$