Mrv0541 05061305312D
21 23 0 0 0 0 999 V2000
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 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
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 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
1.4289 -1.6500 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
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 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
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 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
6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
6 5 2 0 0 0 0
9 5 1 0 0 0 0
9 7 2 0 0 0 0
10 3 1 0 0 0 0
10 8 1 0 0 0 0
11 4 2 0 0 0 0
12 7 1 0 0 0 0
13 6 1 0 0 0 0
13 12 2 0 0 0 0
14 8 1 0 0 0 0
14 9 1 0 0 0 0
15 10 2 0 0 0 0
15 11 1 0 0 0 0
16 15 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 16 2 0 0 0 0
20 1 1 0 0 0 0
20 13 1 0 0 0 0
21 14 1 0 0 0 0
21 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002757
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=C(C=C1)C1CC2=C(C(=O)O1)C(O)=CC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3
> <INCHI_KEY>
PBILBHLAPJTJOT-UHFFFAOYSA-N
> <FORMULA>
C16H14O5
> <MOLECULAR_WEIGHT>
286.2794
> <EXACT_MASS>
286.084123558
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
29.187364644524706
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one
> <ALOGPS_LOGP>
2.63
> <JCHEM_LOGP>
3.486049564666666
> <ALOGPS_LOGS>
-3.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.027654687161956
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.413291405948051
> <JCHEM_PKA_STRONGEST_BASIC>
-4.295553684032247
> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001
> <JCHEM_REFRACTIVITY>
76.1007
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.71e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
phyllodulcin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002757
> <GENERIC_NAME>
3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one
$$$$