Mrv0541 05061306412D          

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M  END
> <DATABASE_ID>
CHEM027110

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H58O29/c1-68-23-10-17(2-8-21(23)55)3-9-29(57)75-44-36(63)32(59)26(14-51)72-48(44)78-45-37(64)33(60)27(15-52)73-49(45)77-43-34(61)30-22(56)11-20(12-24(30)70-41(43)18-4-6-19(54)7-5-18)69-46-40(67)38(65)42(28(16-53)74-46)76-47-39(66)35(62)31(58)25(13-50)71-47/h2-12,25-28,31-33,35-40,42,44-56,58-60,62-67H,13-16H2,1H3/b9-3+

> <INCHI_KEY>
KFEVJAZSURUKLX-YCRREMRBSA-N

> <FORMULA>
C49H58O29

> <MOLECULAR_WEIGHT>
1110.9674

> <EXACT_MASS>
1110.306375894

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
106.65854391164108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-3.0783552283333315

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.714327167028484

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.09462772154026

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685812700221833

> <JCHEM_POLAR_SURFACE_AREA>
459.35000000000025

> <JCHEM_REFRACTIVITY>
252.2774000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside

> <CAS>
220342-44-9

$$$$