Mrv0541 02241208412D          

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M  END
> <DATABASE_ID>
CHEM023603

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(CCC(C)(C)O)C2=C(OC3=C(C2=O)C2=C(CCC(C)(C)O2)C(O)=C3)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(11-15(26)21(13)29-5)30-17-10-14(25)12-7-9-24(3,4)31-22(12)19(17)20(18)27/h10-11,25-26,28H,6-9H2,1-5H3

> <INCHI_KEY>
QEERGWNVXZILOR-UHFFFAOYSA-N

> <FORMULA>
C24H28O7

> <MOLECULAR_WEIGHT>
428.4749

> <EXACT_MASS>
428.18350325

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.07717097791975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-2,3,4,12-tetrahydro-1,7-dioxatetraphen-12-one

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.8818077056666644

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.245949110078678

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.616955415253078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.630420748619809

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
115.901

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-3,4-dihydro-1,7-dioxatetraphen-12-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Isomangostin hydrate

> <CAS>
26063-95-6

$$$$