Mrv0541 05061308172D          

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M  END
> <DATABASE_ID>
CHEM029119

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(C)O3)C1=O)C1=CC(O)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O7/c1-12(2)5-6-14-22(30)21-19(29)11-20-13(7-8-25(3,4)32-20)24(21)31-23(14)15-9-17(27)18(28)10-16(15)26/h5,7-11,26-29H,6H2,1-4H3

> <INCHI_KEY>
HDHRTQZSBFUBMJ-UHFFFAOYSA-N

> <FORMULA>
C25H24O7

> <MOLECULAR_WEIGHT>
436.4539

> <EXACT_MASS>
436.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.35754919377386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[2,3-h]chromen-4-one

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.914443313333334

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.918796961982688

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.309712714871688

> <JCHEM_PKA_STRONGEST_BASIC>
-4.812496772485264

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
122.84689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artonin E

> <JCHEM_VEBER_RULE>
0

> <NAME>
Artonin E

> <CAS>
129683-93-8

$$$$