Mrv1572004251600062D          

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M  END
> <DATABASE_ID>
CHEM004750

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1OC2=CC=CC=C2C=C1.[H]\C(C)=C(\[H])C1=CC=C(OC)C=C1.OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1.[H][C@@]1(C)O[C@@]([H])(OCC2([H])O[C@@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7.C12H22O10.C10H12O.C9H6O2/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4;1-3-4-9-5-7-10(11-2)8-6-9;10-9-6-5-7-3-1-2-4-8(7)11-9/h1-5,16-19,21H;3-19H,2H2,1H3;3-8H,1-2H3;1-6H/b;;4-3+;/t;3-,4?,5-,6+,7+,8-,9-,10+,11+,12+;;/m.0../s1

> <INCHI_KEY>
ZESREECJGPNRQI-JNYUIMQPSA-N

> <FORMULA>
C46H50O20

> <MOLECULAR_WEIGHT>
922.886

> <EXACT_MASS>
922.28954401

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
30.502257864216904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S)-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol; 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one; 2H-chromen-2-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
-3.6564648969999993

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.142592971848309

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.249682871240303

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
66.79299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S)-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol; anethole; coumarin; quercetin

> <JCHEM_VEBER_RULE>
0

> <NAME>
ANISE (PIMPINELLA ANISUM L.)

> <CAS>
977007-65-0

> <SYNONYMS>
Anise

$$$$