Mrv0541 05061311002D          

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M  END
> <DATABASE_ID>
CHEM032644

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)CCC1=CC=C(OC2OC(COC(=O)\C=C\C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-31(40)21-15-23(34)27(37)24(35)16-21)29(39)28(38)25(43-32)17-41-26(36)14-11-19-5-3-2-4-6-19/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3/b14-11+

> <INCHI_KEY>
AHLBWJHZDLMJOJ-SDNWHVSQSA-N

> <FORMULA>
C32H32O12

> <MOLECULAR_WEIGHT>
608.5893

> <EXACT_MASS>
608.189376488

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
62.35219725200916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.4320494796666665

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.270685736542418

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101384946800453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649840290838065

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999994

> <JCHEM_REFRACTIVITY>
154.97540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside]

> <CAS>
105274-15-5

$$$$