Mrv1652304282202212D          

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    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0053818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)CCC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O12/c1-26(2,35)8-7-13-14(37-25-23(34)21(32)19(30)16(10-27)38-25)9-15-17(18(13)29)20(31)22(33)24(36-15)11-3-5-12(28)6-4-11/h3-6,9,16,19,21,23,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,19-,21+,23-,25-/m1/s1

> <INCHI_KEY>
BQLZQPGWNVTIHR-MQMBRUBPSA-N

> <FORMULA>
C26H30O12

> <MOLECULAR_WEIGHT>
534.514

> <EXACT_MASS>
534.173726406

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.004948149745566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.8548284879999994

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.535601336925744

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.380922669632671

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6304632934016468

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
132.2546

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0053818

> <GENERIC_NAME>
Phellatin

$$$$