Mrv0541 05061312412D          

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M  END
> <DATABASE_ID>
CHEM034569

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)

> <INCHI_KEY>
WWGLAVUKYJELNJ-UHFFFAOYSA-N

> <FORMULA>
C27H28O14

> <MOLECULAR_WEIGHT>
576.5028

> <EXACT_MASS>
576.147905604

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.18239142565767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.35485092399999973

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.305530614205042

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753150975574804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083920901482806

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999992

> <JCHEM_REFRACTIVITY>
135.70379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chamaemeloside

> <CAS>
173356-77-9

$$$$