ChEBI
  Mrv2104 03282421062D          

 32 35  0  0  1  0            999 V2000
   10.7166  -10.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7166  -11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -9.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021  -11.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876  -10.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876  -11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455  -10.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455  -11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309   -9.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309  -11.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587  -10.1754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8587  -11.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1443   -9.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443  -11.4129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4298  -10.1754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4298  -11.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5732   -9.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5732  -11.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443  -12.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154  -11.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153   -9.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009  -10.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021  -12.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309  -12.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2889  -11.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2889  -12.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5744  -11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5744  -12.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8599  -11.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8599  -12.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9837  -12.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7144  -12.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  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  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  6  0  0  0
 14 19  1  1  0  0  0
 16 20  1  6  0  0  0
 15 21  1  1  0  0  0
 22 21  1  0  0  0  0
  5 17  1  0  0  0  0
 23  4  1  0  0  0  0
 24 10  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  2  0  0  0  0
  8 29  1  0  0  0  0
 31 26  1  0  0  0  0
 32 31  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003034

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1

> <INCHI_KEY>
LFEUICHQZGNOHD-RECXWPGBSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.408

> <EXACT_MASS>
446.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3431215282434582

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38230732292193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.9546983523333339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200145466547728

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.282050987396348

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
108.30959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sissotrin

> <JCHEM_VEBER_RULE>
0

$$$$