Mrv0541 05061306182D          

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M  END
> <DATABASE_ID>
CHEM026830

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C1C=CC(O)=C3)C1=CC(O)=C(O)C=C1)=C(O)C=C2O

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

> <INCHI_KEY>
CVPALQKJIJFGCD-UHFFFAOYSA-N

> <FORMULA>
C30H26O11

> <MOLECULAR_WEIGHT>
562.5208

> <EXACT_MASS>
562.147511674

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
56.352582573911874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.419310335333334

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.176206311338191

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.732490367452916

> <JCHEM_PKA_STRONGEST_BASIC>
-3.445237910704024

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
144.52710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.82e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epifisetinidol-(4beta->8)-catechin

$$$$