Mrv0541 05061312232D          

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M  END
> <DATABASE_ID>
CHEM034233

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=C(C=C1)C1COC2=CC(O)=CC(OC)=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O5/c1-13(2)5-6-17-19(25-3)8-7-16(22(17)24)14-9-18-20(26-4)10-15(23)11-21(18)27-12-14/h5,7-8,10-11,14,23-24H,6,9,12H2,1-4H3

> <INCHI_KEY>
RRBCXJUMJUPDST-UHFFFAOYSA-N

> <FORMULA>
C22H26O5

> <MOLECULAR_WEIGHT>
370.4388

> <EXACT_MASS>
370.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.766718330602124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.604902345333332

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.021614384379927

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.383226135710037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.37399900382998

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
106.12939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kanzonol R

> <CAS>
156250-73-6

$$$$