Mrv2104 06072104322D          

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    4.3327   -6.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5424   -7.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB001728

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CC2COC(C2CO)C2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3

> <INCHI_KEY>
MWGNJVCCJCKLGJ-UHFFFAOYNA-N

> <FORMULA>
C30H36O10

> <MOLECULAR_WEIGHT>
556.608

> <EXACT_MASS>
556.230847359

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002320866952202335

> <JCHEM_AVERAGE_POLARIZABILITY>
58.83640467071422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-2-(4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)propane-1,3-diol

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.4537710169999998

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.422284835478056

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.749884254914544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6393326877072285

> <JCHEM_POLAR_SURFACE_AREA>
147.3

> <JCHEM_REFRACTIVITY>
146.6576

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-2-(4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$