Mrv2104 09172319322D          

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M  END
> <DATABASE_ID>
PHUB003022

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(=CC=C1O)C(C(CO)C1=CC(OC)=C(O)C=C1)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1/C24H26O7/c1-29-21-10-14(4-7-18(21)26)17(13-25)24(15-5-8-19(27)22(11-15)30-2)16-6-9-20(28)23(12-16)31-3/h4-12,17,24-28H,13H2,1-3H3

> <INCHI_KEY>
YYZUHPNBYRRBOR-UHFFFAOYNA-N

> <FORMULA>
C24H26O7

> <MOLECULAR_WEIGHT>
426.465

> <EXACT_MASS>
426.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0023174083946074396

> <JCHEM_AVERAGE_POLARIZABILITY>
44.653771299922404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-hydroxy-1,1-bis(4-hydroxy-3-methoxyphenyl)propan-2-yl]-2-methoxyphenol

> <JCHEM_LOGP>
3.475016024666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.062290351869565

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.58287504296194

> <JCHEM_PKA_STRONGEST_BASIC>
-2.644291296638526

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
116.7724

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
quebecol

> <JCHEM_VEBER_RULE>
0

$$$$