Isosakuranin
  Mrv2104 06072104222D          

 32 35  0  0  1  0            999 V2000
    5.0341    0.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245   -1.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566   -0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    1.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9329   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9478    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -0.8611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3149   -0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -0.4514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3180    0.3792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7470    0.3736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6051    0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0899    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0899   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9234    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9234   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5188    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5188    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2333    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2333    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6623    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  6  0  0  0
  4 12  1  0  0  0  0
 13  5  1  6  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 24  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  1  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000383

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)C(O)[C@@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3/t15?,17-,19?,20-,21-,22-/m1/s1

> <INCHI_KEY>
KEEWIHDTSNESJZ-NKGQIIMOSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.424

> <EXACT_MASS>
448.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.022456224532728757

> <JCHEM_AVERAGE_POLARIZABILITY>
44.525259949872535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.7129340130000004

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20012490815259

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.638942781741276

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
107.91650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isosakuranin

> <JCHEM_VEBER_RULE>
0

$$$$