Mrv0541 02241210222D          

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    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB016514

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-16(42-18(20)7-12)11-3-4-13(29)17(5-11)38-2/h3-8,10,19,21-30,32-37H,9H2,1-2H3

> <INCHI_KEY>
FVWCQCCVDNGNPX-UHFFFAOYSA-N

> <FORMULA>
C28H32O15

> <MOLECULAR_WEIGHT>
608.5447

> <EXACT_MASS>
608.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
59.732474451025475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.44297590433333345

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.281172937383545

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.432612736893718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
142.39110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016514

> <GENERIC_NAME>
Chrysoeriol 7-rutinoside

$$$$