Mrv2104 06072104352D          

 31 33  0  0  1  0            999 V2000
   16.8827   -6.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5970   -6.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8827   -7.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393   -6.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4537   -4.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1682   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1682   -6.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4537   -6.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0248   -6.4886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0248   -7.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3103   -7.7261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3103   -8.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5960   -7.3136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8816   -7.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5960   -6.4886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3103   -6.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816   -6.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4537   -7.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0248   -4.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8827   -4.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816   -5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3115   -6.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7404   -4.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4549   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4549   -6.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7404   -6.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0259   -6.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0259   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1692   -4.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393   -7.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  8  1  1  0  0  0  0
  9  4  2  0  0  0  0
  5  4  1  0  0  0  0
 10  4  1  1  0  0  0
  6  5  2  0  0  0  0
 20  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
 21  7  1  0  0  0  0
  9  8  1  0  0  0  0
 19  9  1  0  0  0  0
 11 10  1  0  0  0  0
 17 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  1  0  0  0
 18 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 30 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
  2 23  1  0  0  0  0
 11 31  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002010

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C(C(=O)CCC2=CC=C(O)C=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1

> <INCHI_KEY>
VZBPTZZTCBNBOZ-VJXVFPJBSA-N

> <FORMULA>
C21H24O10

> <MOLECULAR_WEIGHT>
436.413

> <EXACT_MASS>
436.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2333717383533359

> <JCHEM_AVERAGE_POLARIZABILITY>
43.60350701649516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-1-{2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
1.138219627666666

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.149022170660674

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.541597882955646

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192626940293

> <JCHEM_POLAR_SURFACE_AREA>
188.14

> <JCHEM_REFRACTIVITY>
106.82560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nothofagin

> <JCHEM_VEBER_RULE>
0

$$$$