Mrv0541 05061307222D          

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    4.5690    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027954

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C=C(CC=C(C)C)C(O)=C1)C1COC2=C(C1=O)C(O)=C1C=CC(C)(C)OC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O6/c1-14(2)6-7-15-10-17(20(30-5)11-19(15)27)18-13-31-22-12-21-16(8-9-26(3,4)32-21)24(28)23(22)25(18)29/h6,8-12,18,27-28H,7,13H2,1-5H3

> <INCHI_KEY>
REBVXJPVOISSEO-UHFFFAOYSA-N

> <FORMULA>
C26H28O6

> <MOLECULAR_WEIGHT>
436.4969

> <EXACT_MASS>
436.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.39321417018537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-6-[4-hydroxy-2-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-one

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
5.502742571333332

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.883163970910607

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.132651362170993

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9880763917506465

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
124.79499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-O-methylcajanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
2'-O-Methylcajanone

> <CAS>
71765-79-2

$$$$