Mrv0541 02241217282D          

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M  END
> <DATABASE_ID>
FDB000366

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-41-37(53)35(51)38(29(17-46)58-41)59-42-39(34(50)32(48)22(4)56-42)60-40-36(52)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3

> <INCHI_KEY>
SLKDWTBGYHJQNM-UHFFFAOYSA-N

> <FORMULA>
C45H72O16

> <MOLECULAR_WEIGHT>
869.0436

> <EXACT_MASS>
868.482036256

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
95.53748334384757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.7086184503333346

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.36822867601309

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.883554180311762

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813780597780237

> <JCHEM_POLAR_SURFACE_AREA>
235.67999999999998

> <JCHEM_REFRACTIVITY>
214.41840000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000366

> <GENERIC_NAME>
Dioscin

$$$$