6"-O-Acetyldaidzin
  Mrv2104 06072104202D          

 33 36  0  0  1  0            999 V2000
   -1.4289    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    4.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    4.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  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
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20  1  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000214

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=O)OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3

> <INCHI_KEY>
ZMOZJTDOTOZVRT-UHFFFAOYSA-N

> <FORMULA>
C23H22O10

> <MOLECULAR_WEIGHT>
458.419

> <EXACT_MASS>
458.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010780175944465087

> <JCHEM_AVERAGE_POLARIZABILITY>
45.358917629027246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.9034950283333332

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201933458355258

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962958691399564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028148858082

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
110.99790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$