Mrv0541 02241214382D          

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M  END
> <DATABASE_ID>
CHEM031077

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1COC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)19-17(26)16(25)14-11(22)5-10(6-13(14)30-19)29-20-18(27)15(24)12(23)7-28-20/h1-6,12,15,18,20-24,26-27H,7H2

> <INCHI_KEY>
CCBSGQDAQUZKPI-UHFFFAOYSA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.3509

> <EXACT_MASS>
418.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.21805078769418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.8221316343333331

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.714096834049993

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.005609381167929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985037685867

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
101.0632

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kaempferol 7-arabinoside

> <CAS>
70427-13-3

$$$$