Mrv0541 05061305312D          

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M  END
> <DATABASE_ID>
CHEM024841

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2C(CC)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-7-13(5)21(27)20-23(29)15(10-9-12(3)4)22(28)19-16(11-18(26)31-24(19)20)17(8-2)30-14(6)25/h9,11,13,17,28-29H,7-8,10H2,1-6H3

> <INCHI_KEY>
CIJFRPODNXMJFU-UHFFFAOYSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.4908

> <EXACT_MASS>
430.199153314

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.8438567627839

> <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-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propyl acetate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.199380558666668

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.989086906239365

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.7643140324209465

> <JCHEM_PKA_STRONGEST_BASIC>
-5.20597141851074

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
118.10939999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mammea E/BB

> <CAS>
26477-65-6

$$$$