Mrv0541 05061307552D          

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M  END
> <DATABASE_ID>
FDB013082

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O20/c1-10-3-13(36)20-14(48-10)5-11-4-12(46-2)6-15(19(11)24(20)40)49-32-27(43)26(42)22(38)18(52-32)9-47-31-29(45)30(23(39)17(8-35)50-31)53-33-28(44)25(41)21(37)16(7-34)51-33/h3-6,16-18,21-23,25-35,37-45H,7-9H2,1-2H3

> <INCHI_KEY>
HLSFLOGWAMZXNK-UHFFFAOYSA-N

> <FORMULA>
C33H42O20

> <MOLECULAR_WEIGHT>
758.6746

> <EXACT_MASS>
758.226943784

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
73.88523677339697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-3.0635112676666667

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.773918711833263

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.990034233914651

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486859988633826

> <JCHEM_POLAR_SURFACE_AREA>
313.44000000000005

> <JCHEM_REFRACTIVITY>
170.9534000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013082

> <GENERIC_NAME>
Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside]

$$$$