Mrv2104 06072104242D          

 38 42  0  0  0  0            999 V2000
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   -3.0472   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5251   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3168   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -0.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -0.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7310    1.1189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4935    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6685    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    1.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 38  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000651

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C3=C(OCO3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C24H22O14/c1-32-10-5-8(3-4-9(10)37-24-18(29)16(27)17(28)22(38-24)23(30)31)19-21(33-2)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)/t16-,17-,18+,22-,24+/s2

> <INCHI_KEY>
SYRSHYBWNZNHHW-ASUQPOSZNA-N

> <FORMULA>
C24H22O14

> <MOLECULAR_WEIGHT>
534.426

> <EXACT_MASS>
534.100955388

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2108697661122692

> <JCHEM_AVERAGE_POLARIZABILITY>
50.346136212155116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}-2-methoxyphenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.39402614333333397

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.5728673194477105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.057846389733059

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760639147

> <JCHEM_POLAR_SURFACE_AREA>
199.9

> <JCHEM_REFRACTIVITY>
121.89349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-6-yl}-2-methoxyphenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$