Mrv0541 05061311582D          

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M  END
> <DATABASE_ID>
CHEM033759

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(CC(CO2)C2=C3OC(C)(C)C=CC3=C(O)C=C2)C(OC)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O5/c1-16(2)7-8-20-23(29-5)14-24-21(25(20)30-6)13-17(15-31-24)18-9-10-22(28)19-11-12-27(3,4)32-26(18)19/h7,9-12,14,17,28H,8,13,15H2,1-6H3

> <INCHI_KEY>
RVKDAOFCDAPVGX-UHFFFAOYSA-N

> <FORMULA>
C27H32O5

> <MOLECULAR_WEIGHT>
436.54

> <EXACT_MASS>
436.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.27864128724832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethyl-2H-chromen-5-ol

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.809091068999999

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.627282467142829

> <JCHEM_PKA_STRONGEST_BASIC>
-4.26990690171281

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
128.54189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethylchromen-5-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kanzonol I

> <CAS>
152546-94-6

$$$$