Mrv0541 05061305312D          

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    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024842

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(OC(C)=O)C1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-7-18(30-14(6)25)16-11-19(27)31-24-20(16)22(28)15(9-8-12(2)3)23(29)21(24)17(26)10-13(4)5/h8,11,13,18,28-29H,7,9-10H2,1-6H3

> <INCHI_KEY>
YOWZJSSQEMLPTC-UHFFFAOYSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.4908

> <EXACT_MASS>
430.199153314

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.54580046411253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propyl acetate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.943413376666669

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.99990162280807

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.773167579571266

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2044557640522

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
118.08349999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mammea E/BA

> <CAS>
111321-13-2

$$$$