Mrv0541 10261207112D          

 40 43  0  0  0  0            999 V2000
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   -5.1459   -7.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4314   -8.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -6.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5748   -9.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4314   -9.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5699   -7.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028801

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1OC)C1=COC2=C(CCC(C)(C)O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O12/c1-28(2,35)8-7-14-18(39-27-25(34)24(33)23(32)20(11-29)40-27)10-16(30)21-22(31)15(12-38-26(14)21)13-5-6-17(36-3)19(9-13)37-4/h5-6,9-10,12,20,23-25,27,29-30,32-35H,7-8,11H2,1-4H3/t20-,23-,24+,25-,27-/m1/s1

> <INCHI_KEY>
AQOVBCDOFOOETK-KAPITKBASA-N

> <FORMULA>
C28H34O12

> <MOLECULAR_WEIGHT>
562.5624

> <EXACT_MASS>
562.205026552

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
58.24200673021056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dimethoxyphenyl)-5-hydroxy-8-(3-hydroxy-3-methylbutyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.4600588823333323

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20005070374411

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.92444584348752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6304635317705722

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
140.0017

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dimethoxyphenyl)-5-hydroxy-8-(3-hydroxy-3-methylbutyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside

$$$$