Mrv0541 02241211292D          

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M  END
> <DATABASE_ID>
CHEM033271

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=C5C6C3C3=C2C(C=C1)=CC=C3OC6(O)C(=O)C1=C(C=CC(C=C4)=C51)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H

> <INCHI_KEY>
MQHLUOTXEDJGPU-UHFFFAOYSA-N

> <FORMULA>
C38H22O8

> <MOLECULAR_WEIGHT>
606.5765

> <EXACT_MASS>
606.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
63.3898718206316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
6.392456671333333

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.314852166609377

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.861609652031893

> <JCHEM_PKA_STRONGEST_BASIC>
-4.749074301056624

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
167.10840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
4',4''-Dihydroxyanigorootin

$$$$