Mrv2104 06072104242D          

 38 41  0  0  0  0            999 V2000
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   -1.4883    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    2.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    4.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    2.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    2.9598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9865    3.6743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5740    4.3888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7490    4.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3365    3.6743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3365    5.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865    2.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865    5.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    2.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    1.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
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 30 14  1  1  0  0  0
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 29 30  1  0  0  0  0
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 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000670

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/s2

> <INCHI_KEY>
IXUDTZUOBGRRSD-ASUQPOSZNA-N

> <FORMULA>
C24H24O14

> <MOLECULAR_WEIGHT>
536.442

> <EXACT_MASS>
536.116605453

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5794093334473023

> <JCHEM_AVERAGE_POLARIZABILITY>
50.89610982107743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.309556088333333

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.911639635838352

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0577995885587788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760639147

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
124.57069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$