Mrv0541 02241212572D
26 28 0 0 0 0 999 V2000
-4.5670 4.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2814 3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2814 2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5670 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 2.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 2.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 3.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 4.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5670 4.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 5.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9959 4.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7104 3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9959 2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5670 1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 4.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 2.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 2.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 2.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4343 1.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1488 1.5910 0.0000 C 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
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 7 1 0 0 0 0
5 6 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
1 11 1 0 0 0 0
11 12 1 0 0 0 0
2 13 1 0 0 0 0
13 14 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
16 17 1 0 0 0 0
10 18 2 0 0 0 0
8 19 1 0 0 0 0
20 19 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303147
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2OC
> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-16(23-2)18(24-3)15(21)19(25-4)17(14)26-13/h5-9,21H,1-4H3
> <INCHI_KEY>
IPCCBZZCWJJFIF-UHFFFAOYSA-N
> <FORMULA>
C19H18O7
> <MOLECULAR_WEIGHT>
358.342
> <EXACT_MASS>
358.10525293
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
36.77085286973481
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-hydroxy-5,6,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
3.01
> <JCHEM_LOGP>
2.0331347143333334
> <ALOGPS_LOGS>
-4.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.683146617974263
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.562449534612064
> <JCHEM_PKA_STRONGEST_BASIC>
-4.2908025470259
> <JCHEM_POLAR_SURFACE_AREA>
83.45
> <JCHEM_REFRACTIVITY>
94.80490000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.35e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-5,6,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$