Mrv0541 05061307022D          

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M  END
> <DATABASE_ID>
CHEM027522

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H20O13/c28-12-6-14(29)13-8-20(40-27(38)11-4-15(30)22(34)16(31)5-11)26(39-19(13)7-12)10-1-9-2-18(33)24(36)25(37)21(9)23(35)17(32)3-10/h1-7,20,26,28-31,33-34,36-37H,8H2,(H,32,35)

> <INCHI_KEY>
CMGRMMSVGCHWOK-UHFFFAOYSA-N

> <FORMULA>
C27H20O13

> <MOLECULAR_WEIGHT>
552.4399

> <EXACT_MASS>
552.090390726

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
52.81837908090336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-{2,3,4,5-tetrahydroxy-6-oxo-6H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.8222828066666668

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.23508729852664

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.547910529511347

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8008524008744766

> <JCHEM_POLAR_SURFACE_AREA>
234.66999999999996

> <JCHEM_REFRACTIVITY>
140.97830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-{1,2,3,9-tetrahydroxy-8-oxobenzo[7]annulen-6-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epitheaflagallin 3-O-gallate

> <CAS>
102067-92-5

$$$$