Mrv0541 02241223392D          

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M  END
> <DATABASE_ID>
CHEM026211

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC2=C(C(O)=C1O)C1=C(OC2=O)C(O)=C2OC(=O)C3=CC(O)=C(O)C4=C3C2=C1C(=O)O4

> <INCHI_IDENTIFIER>
InChI=1S/C21H8O12/c22-5-1-3-7(14(26)12(5)24)9-11-10-8-4(2-6(23)13(25)16(8)33-21(11)30)20(29)32-18(10)15(27)17(9)31-19(3)28/h1-2,22-27H

> <INCHI_KEY>
JTFOBWXMEHITKZ-UHFFFAOYSA-N

> <FORMULA>
C21H8O12

> <MOLECULAR_WEIGHT>
452.281

> <EXACT_MASS>
452.00157572

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.86156567467032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,6,12,18,19-hexahydroxy-10,14,21-trioxahexacyclo[14.6.2.0²,¹¹.0³,⁸.0¹³,²³.0²⁰,²⁴]tetracosa-1(23),2(11),3(8),4,6,12,16,18,20(24)-nonaene-9,15,22-trione

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.6608734

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.905848277612493

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.767284589650696

> <JCHEM_PKA_STRONGEST_BASIC>
-4.795999156173399

> <JCHEM_POLAR_SURFACE_AREA>
200.28

> <JCHEM_REFRACTIVITY>
105.45049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,12,18,19-hexahydroxy-10,14,21-trioxahexacyclo[14.6.2.0²,¹¹.0³,⁸.0¹³,²³.0²⁰,²⁴]tetracosa-1(23),2(11),3(8),4,6,12,16,18,20(24)-nonaene-9,15,22-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flavogallol

$$$$