Mrv2104 06072104302D          

 30 32  0  0  0  0            999 V2000
   -4.0179    2.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    3.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467    2.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -2.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -2.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -3.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -3.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179   -2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -2.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -3.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -4.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -3.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 15  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 21 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001543

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=C(\C=C\C2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+

> <INCHI_KEY>
GKAJCVFOJGXVIA-NSCUHMNNNA-N

> <FORMULA>
C21H24O9

> <MOLECULAR_WEIGHT>
420.414

> <EXACT_MASS>
420.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.023606163625223515

> <JCHEM_AVERAGE_POLARIZABILITY>
42.65348323684759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.9766515273333334

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.457822023280965

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.711220561940094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
106.06309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$