Mrv0541 02271201322D
22 23 0 0 0 0 999 V2000
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.8375 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
9 6 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 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
15 16 2 0 0 0 0
11 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
8 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
13 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029809
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C(\C=C\C2=CC(O)=C(OC)C(CO)=C2)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C17H18O5/c1-21-16-6-5-11(8-14(16)19)3-4-12-7-13(10-18)17(22-2)15(20)9-12/h3-9,18-20H,10H2,1-2H3/b4-3+
> <INCHI_KEY>
DLSNLGWOPCTNJJ-ONEGZZNKSA-N
> <FORMULA>
C17H18O5
> <MOLECULAR_WEIGHT>
302.3218
> <EXACT_MASS>
302.115423686
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
32.642320680850204
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-(hydroxymethyl)-2-methoxyphenol
> <ALOGPS_LOGP>
2.23
> <JCHEM_LOGP>
2.6232639093333328
> <ALOGPS_LOGS>
-3.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.077934347393812
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.463963971491038
> <JCHEM_PKA_STRONGEST_BASIC>
-2.966205074600663
> <JCHEM_POLAR_SURFACE_AREA>
79.15
> <JCHEM_REFRACTIVITY>
85.2169
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.18e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-(hydroxymethyl)-2-methoxyphenol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029809
> <GENERIC_NAME>
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene
$$$$