Mrv0541 02241212192D          

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M  END
> <DATABASE_ID>
CHEM023824

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H]1O[C@@H]([C@@H](O)[C@H](O)C1=O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O10/c1-7-17(26)19(28)20(29)21(30-7)16-12(25)6-14-15(18(16)27)11(24)5-13(31-14)8-2-3-9(22)10(23)4-8/h2-7,19-23,25,27-29H,1H3/t7-,19+,20-,21+/m0/s1

> <INCHI_KEY>
WDPQNSQNFBXQCI-IMQBRNHPSA-N

> <FORMULA>
C21H18O10

> <MOLECULAR_WEIGHT>
430.3616

> <EXACT_MASS>
430.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.97985996076681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(2R,3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.3078890480000003

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.488686573690947

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196345583929597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.740364509097554

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
105.70269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2R,3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Derhamnosylmaysin

$$$$