Mrv0541 05061311562D          

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M  END
> <DATABASE_ID>
CHEM033732

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-33,35-38H,7-8H2

> <INCHI_KEY>
LYZCSBKUDSHVOD-UHFFFAOYSA-N

> <FORMULA>
C27H32O16

> <MOLECULAR_WEIGHT>
612.5334

> <EXACT_MASS>
612.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
58.15873253100759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.9189541493333326

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.905356241852418

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.272096865374506

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483778415433896

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
137.18569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aromadendrin 3,7-diglucoside

> <CAS>
80212-10-8

$$$$