Mrv0541 05061308272D          

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M  END
> <DATABASE_ID>
HMDB0035439

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O16/c1-11-22(33)24(35)26(37)29(43-11)42-10-20-23(34)25(36)27(38)30(46-20)44-13-7-14(31)21-15(32)9-16(45-17(21)8-13)12-5-18(39-2)28(41-4)19(6-12)40-3/h5-9,11,20,22-27,29-31,33-38H,10H2,1-4H3

> <INCHI_KEY>
QVXXLWMUTXHCGR-UHFFFAOYSA-N

> <FORMULA>
C30H36O16

> <MOLECULAR_WEIGHT>
652.5972

> <EXACT_MASS>
652.200335104

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
64.73909983408157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.4547531139999999

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912168666169636

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.513978190494713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
232.51999999999992

> <JCHEM_REFRACTIVITY>
153.3366

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.17e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0035439

> <GENERIC_NAME>
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside]

$$$$