Mrv0541 05061306142D          

 30 32  0  0  0  0            999 V2000
    4.6148    4.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    3.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026745

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC1(C)OC2=C(O)C=CC(CCC(=O)C3=C(O)C=C(O)C=C3)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-16(2)5-4-13-25(3)14-12-19-17(7-11-22(28)24(19)30-25)6-10-21(27)20-9-8-18(26)15-23(20)29/h5,7-9,11-12,14-15,26,28-29H,4,6,10,13H2,1-3H3

> <INCHI_KEY>
NZEMOONSVTXJCP-UHFFFAOYSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.4868

> <EXACT_MASS>
408.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.520486392471796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-5-yl]propan-1-one

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
6.187397261333333

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.806100360689072

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.883560709872251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.908504803738821

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
119.84539999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)chromen-5-yl]propan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone

> <CAS>
116207-29-5

$$$$