Mrv0541 02241210482D          

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M  END
> <DATABASE_ID>
CHEM034283

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2

> <INCHI_KEY>
JUYBMOHJXUXKDN-UHFFFAOYSA-N

> <FORMULA>
C32H40O18

> <MOLECULAR_WEIGHT>
712.6492

> <EXACT_MASS>
712.221464476

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
70.69233399056827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-3.3239618746666655

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.206076423425884

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.660932890443764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423791405643646

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
160.2679

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Neoliquiritin 4'-[apiosyl-(1->2)-glucoside]

> <CAS>
157226-47-6

$$$$