Mrv0541 05061309552D          

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M  END
> <DATABASE_ID>
CHEM031166

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1CC2=C(OC1C1=CC=C(O)C=C1)C(C1C(O)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)28-22(38)10-16-18(34)11-21(37)25(30(16)41-28)26-24-20(36)8-15(32)9-23(24)40-29(27(26)39)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2

> <INCHI_KEY>
MTCFYYIJIXJCPF-UHFFFAOYSA-N

> <FORMULA>
C30H26O11

> <MOLECULAR_WEIGHT>
562.5208

> <EXACT_MASS>
562.147511674

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
56.473261655691495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
3.419310335333334

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.193592845798097

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.75811302252475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.465188481408471

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
144.52710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,3',4',5,7-Pentahydroxyflavan(4->8)-3,4',5,7-tetrahydroxyflavan

$$$$