Biochanin A
Mrv1572001071617322D
21 23 0 0 0 0 999 V2000
4.1848 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1848 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7559 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0414 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0414 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7559 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3269 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3269 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8165 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5310 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2454 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5310 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8165 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8165 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
3 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
12 19 1 0 0 0 0
19 20 1 0 0 0 0
9 20 1 0 0 0 0
20 21 2 0 0 0 0
M END
> <DATABASE_ID>
FDB012223
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
> <INCHI_KEY>
WUADCCWRTIWANL-UHFFFAOYSA-N
> <FORMULA>
C16H12O5
> <MOLECULAR_WEIGHT>
284.267
> <EXACT_MASS>
284.068473486
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
28.681815372351288
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
3.44
> <JCHEM_LOGP>
3.2227664456666663
> <ALOGPS_LOGS>
-3.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.149242145390627
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5479486099736
> <JCHEM_PKA_STRONGEST_BASIC>
-4.716057035165476
> <JCHEM_POLAR_SURFACE_AREA>
75.99
> <JCHEM_REFRACTIVITY>
76.1652
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.83e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
biochanin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012223
> <GENERIC_NAME>
Biochanin A
$$$$