Mrv0541 02241218172D          

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M  END
> <DATABASE_ID>
CHEM023534

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2C(COC(C)=O)OC(OC3=CC(O)=CC4=C3C(=O)C=C(O4)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3

> <INCHI_KEY>
RHJULGLSOARXMO-UHFFFAOYSA-N

> <FORMULA>
C29H32O15

> <MOLECULAR_WEIGHT>
620.5554

> <EXACT_MASS>
620.174120354

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
60.60295603708619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-0.4941792283333328

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.726874447855023

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.525911518480515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608900981

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
145.0794

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4,5-dihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Apigenin 5-[4''-rhamnosyl-6''-acetylglucoside]

> <CAS>
109232-77-1

$$$$