Mrv2104 06072104292D          

 31 34  0  0  0  0            999 V2000
    1.7861   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2150   -4.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9295   -3.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9295   -2.8332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2150   -2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6440   -2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -4.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -4.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -4.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -4.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 19  1  0  0  0  0
 25  7  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  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
 24 26  1  6  0  0  0
 23 27  1  1  0  0  0
 22 28  1  6  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001354

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=CC(O)=CC=C3C2=O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/s2

> <INCHI_KEY>
ATUYSKUVHUPXBV-XBPNQXGGNA-N

> <FORMULA>
C21H18O10

> <MOLECULAR_WEIGHT>
430.365

> <EXACT_MASS>
430.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7686317007653287

> <JCHEM_AVERAGE_POLARIZABILITY>
41.26787389901516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.7826441560000006

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.478448736390276

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.18624805580845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761383337

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
101.71379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$