Mrv0541 02241210092D          

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M  END
> <DATABASE_ID>
CHEM023221

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O12/c1-33-14-5-3-13(4-6-14)17-11-35-18-9-15(7-8-16(18)22(17)29)37-26-25(32)24(31)23(30)19(38-26)12-36-21(28)10-20(27)34-2/h3-9,11,19,23-26,30-32H,10,12H2,1-2H3

> <INCHI_KEY>
DQNRUSGVMUYAHO-UHFFFAOYSA-N

> <FORMULA>
C26H26O12

> <MOLECULAR_WEIGHT>
530.4774

> <EXACT_MASS>
530.142426296

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.34927063498232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl 3-(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl propanedioate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.0875115863333338

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.840723773507253

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.133186411383319

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030253787216

> <JCHEM_POLAR_SURFACE_AREA>
167.28

> <JCHEM_REFRACTIVITY>
126.59339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl 3-(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl propanedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Formononetin 7-(6''-methylmalonylglucoside)

> <CAS>
34232-18-3

$$$$