Mrv0541 06291320572D          

 36 39  0  0  0  0            999 V2000
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   -6.3716   -5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5137   -5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -5.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -4.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3703   -4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0586   -2.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7731   -0.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -1.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 16 24  1  0  0  0  0
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 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 29 32  1  6  0  0  0
 28 33  1  1  0  0  0
 27 34  1  6  0  0  0
 26 35  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037352

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=CC2=C1C(=O)C(OC)=C(O2)C1=CC(O)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O12/c1-32-14-6-12(26)7-15-17(14)19(29)23(33-2)22(35-15)10-3-4-11(13(27)5-10)9-34-24-21(31)20(30)18(28)16(8-25)36-24/h3-7,16,18,20-21,24-28,30-31H,8-9H2,1-2H3/t16-,18-,20+,21-,24-/m1/s1

> <INCHI_KEY>
GXSXKFFHCFHOBJ-FKYCOBHJSA-N

> <FORMULA>
C24H26O12

> <MOLECULAR_WEIGHT>
506.456

> <EXACT_MASS>
506.142426296

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
49.7731022900035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-0.46959918199999934

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.619097971879553

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.376352923179677

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083553670037

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
123.34400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-[3-hydroxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)phenyl]-3,5-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0037352

> <GENERIC_NAME>
Caryatin glucoside

> <SYNONYMS>
Caryatin glucoside

$$$$