Mrv0541 05061311442D          

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M  END
> <DATABASE_ID>
CHEM033522

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC=CC=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O18/c1-11-19(36)23(40)26(43)31(46-11)45-10-18-22(39)25(42)30(51-32-27(44)24(41)20(37)12(2)47-32)33(49-18)50-29-21(38)14-5-3-4-6-17(14)48-28(29)13-7-8-15(34)16(35)9-13/h3-9,11-12,18-20,22-27,30-37,39-44H,10H2,1-2H3

> <INCHI_KEY>
ZOLZRMBQJLBHSS-UHFFFAOYSA-N

> <FORMULA>
C33H40O18

> <MOLECULAR_WEIGHT>
724.6599

> <EXACT_MASS>
724.221464476

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
70.40971185692081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-1.635556010666666

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.686329960609301

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.555345575239544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489828974861593

> <JCHEM_POLAR_SURFACE_AREA>
283.98

> <JCHEM_REFRACTIVITY>
167.05290000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]

> <CAS>
95880-20-9

$$$$