Mrv0541 02241220542D          

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M  END
> <DATABASE_ID>
CHEM023826

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@@H]1CO[C@H]([C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C([C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2/t11-,12-,17-,18-,21+,22+,24+,25+/m1/s1

> <INCHI_KEY>
LDVNKZYMYPZDAI-DSSHJQBISA-N

> <FORMULA>
C25H26O13

> <MOLECULAR_WEIGHT>
534.4661

> <EXACT_MASS>
534.137340918

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
51.64532220461139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-1.5472827923333337

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.477573080464905

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.763739185331087

> <JCHEM_PKA_STRONGEST_BASIC>
-3.522904143195306

> <JCHEM_POLAR_SURFACE_AREA>
226.82999999999996

> <JCHEM_REFRACTIVITY>
127.22550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6,8-Di-C-beta-D-arabinopyranosylapigenin

> <CAS>
107911-03-5

$$$$