Mrv0541 05061309122D          

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M  END
> <DATABASE_ID>
CHEM030239

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=CC3=C(C(C4C3C(C3=C4C=C(O)C=C3O)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O11/c35-13-24-31(41)32(42)33(43)34(45-24)44-19-11-21-28(23(40)12-19)26(15-3-7-17(37)8-4-15)29-20-9-18(38)10-22(39)27(20)25(30(21)29)14-1-5-16(36)6-2-14/h1-12,24-26,29-43H,13H2

> <INCHI_KEY>
LVYZAJNLNYSPIX-UHFFFAOYSA-N

> <FORMULA>
C34H32O11

> <MOLECULAR_WEIGHT>
616.6113

> <EXACT_MASS>
616.194461866

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
63.12198971207346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[6,12,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-2(7),3,5,10(15),11,13-hexaen-4-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.0460864586666654

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.611142175275182

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.142022780348517

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345701193

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
160.08640000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[6,12,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-2(7),3,5,10(15),11,13-hexaen-4-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pallidol 3-glucoside

$$$$