Mrv0541 05061306522D          

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M  END
> <DATABASE_ID>
CHEM027313

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O15/c37-16-8-21(39)19-11-27(45)35(50-29(19)9-16)18-10-26(44)33(47)31-17(18)3-15(6-25(43)32(31)46)36(48)51-30-7-14-5-23(41)24(42)12-28(14)49-34(30)13-1-2-20(38)22(40)4-13/h1-6,8-10,12,27,30,34-35,37-42,44-45,47H,7,11H2,(H,43,46)

> <INCHI_KEY>
SEDUYIBVUMLAFJ-UHFFFAOYSA-N

> <FORMULA>
C36H28O15

> <MOLECULAR_WEIGHT>
700.5985

> <EXACT_MASS>
700.142820226

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
69.18555009974837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
4.797297361666667

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.827694381710717

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.877215578850575

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7890395301258293

> <JCHEM_POLAR_SURFACE_AREA>
264.12999999999994

> <JCHEM_REFRACTIVITY>
177.5534000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Theaflavate B

$$$$