Mrv0541 02241212132D          

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M  END
> <DATABASE_ID>
CHEM024075

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3=C2O[C@H](CC3=O)C2=CC=C(O)C=C2)O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O15/c27-7-14-17(32)19(34)24(40-26-21(36)18(33)20(35)25(37)41-26)23(39-14)16-11(30)5-10(29)15-12(31)6-13(38-22(15)16)8-1-3-9(28)4-2-8/h1-5,13-14,17-21,23-30,32-37H,6-7H2/t13-,14-,17-,18-,19+,20-,21-,23+,24-,25-,26-/m1/s1

> <INCHI_KEY>
RSOASCRBGDBQFY-VCLDZDMQSA-N

> <FORMULA>
C26H30O15

> <MOLECULAR_WEIGHT>
582.5074

> <EXACT_MASS>
582.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.38920360638205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-1.4269375000000002

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.437402765199268

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.480769421766415

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655996436320149

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
131.8888

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2R)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside

> <CAS>
278614-44-1

$$$$