Mrv1652304282202332D          

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  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054094

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-8(24)33-7-15-19(29)21(31)22(32)23(35-15)16-13(27)5-14-17(20(16)30)18(28)10(6-34-14)9-2-3-11(25)12(26)4-9/h2-6,15,19,21-23,25-27,29-32H,7H2,1H3/t15-,19-,21+,22-,23+/m1/s1

> <INCHI_KEY>
ZIKWNNIZDCRJGO-IBUWVLCJSA-N

> <FORMULA>
C23H22O12

> <MOLECULAR_WEIGHT>
490.417

> <EXACT_MASS>
490.111126148

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.323924970518135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.45711157333333374

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.679369324572181

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.10809565057765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6454382028355017

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
115.93359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0054094

> <GENERIC_NAME>
Orobol 6-C-(6''-acetylglucoside)

$$$$