Mrv2104 06072104342D          

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    1.5438   -0.6136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8181    0.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5642    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6688   -0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2112   -0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    2.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605    1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    2.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4041    2.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1187    4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  1  0  0  0
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M  END
> <DATABASE_ID>
PHUB001905

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1OCC(O)[C@@H](O)[C@@H]1O.COC1=CC=C(C=C1)C1CC(=O)C2=C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C22H24O10.C6H12O5/c1-29-12-4-2-10(3-5-12)14-8-13(25)18-15(30-14)6-11(24)7-16(18)31-22-21(28)20(27)19(26)17(9-23)32-22;7-1-4-6(10)5(9)3(8)2-11-4/h2-7,14,17,19-24,26-28H,8-9H2,1H3;3-10H,1-2H2/t14?,17?,19-,20+,21?,22-;3?,4?,5-,6-/s2

> <INCHI_KEY>
HTUYMKDNLBAKCJ-SYZIDKMENA-N

> <FORMULA>
C28H36O15

> <MOLECULAR_WEIGHT>
612.581

> <EXACT_MASS>
612.205420459

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13360993824109707

> <JCHEM_AVERAGE_POLARIZABILITY>
44.77087295223317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R)-2-(hydroxymethyl)oxane-3,4,5-triol; 7-hydroxy-2-(4-methoxyphenyl)-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.06293401300000039

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.199934986940633

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.81190181875162

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463048313

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
107.9165

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-2-(hydroxymethyl)oxane-3,4,5-triol; 7-hydroxy-2-(4-methoxyphenyl)-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$