Mrv0541 05061310252D          

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   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031746

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15-16(17(11)24)18(25)19(26)20(27-15)10-4-6-12(21)14(23)7-10/h3-4,6-8,21-24,26H,5H2,1-2H3

> <INCHI_KEY>
OCIIFJFJVOTFTN-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.303987596675206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.884866463333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.354752495698776

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.2582211881907455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8491197804439023

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
101.10499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancaonin P

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gancaonin P

> <CAS>
129145-54-6

$$$$