Mrv1572004221603342D          

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M  END
> <DATABASE_ID>
CHEM006867

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=CC(O)=C(C(=O)CCC4=CC(O)=C(OC)C=C4)C(O)=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

> <INCHI_KEY>
ITVGXXMINPYUHD-CUVHLRMHSA-N

> <FORMULA>
C28H36O15

> <MOLECULAR_WEIGHT>
612.581

> <EXACT_MASS>
612.205420459

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.546088318799214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.7458754946666666

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.740489690897489

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.797316816469111

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
143.18449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neohesperidin dihydrochalcone

> <JCHEM_VEBER_RULE>
0

> <NAME>
NEOHESPERIDIN DIHYDROCHALCONE

> <CAS>
20702-77-6

$$$$