Mrv0541 05061310572D          

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M  END
> <DATABASE_ID>
CHEM032559

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C/CO)=CC(OC)=C1OC(CO)C(O)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)39-27-25(34)24(33)23(32)21(13-30)40-27)22(31)20(12-29)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4-

> <INCHI_KEY>
XMGKCJUCYBLMBY-PLNGDYQASA-N

> <FORMULA>
C27H36O13

> <MOLECULAR_WEIGHT>
568.5669

> <EXACT_MASS>
568.215591238

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
57.76784205369434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(1,3-dihydroxy-2-{4-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}propyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.922703522333333

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.979978463650248

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.167474409136984

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5264907609046254

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995

> <JCHEM_REFRACTIVITY>
139.70819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(1,3-dihydroxy-2-{4-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}propyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Citrusin B

> <CAS>
105279-10-5

$$$$