Mrv0541 02241221542D          

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M  END
> <DATABASE_ID>
CHEM034702

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
DKVCLOWHUOSJGW-UHFFFAOYSA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.3509

> <EXACT_MASS>
418.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.511086912205684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.7653906606666665

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.920217446254055

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.297405389908997

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985037685867

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
101.0767

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.70e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Luteolin 7-xyloside

> <CAS>
98575-26-9

$$$$