Mrv0541 02241209132D          

 41 45  0  0  0  0            999 V2000
   -1.2216    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -0.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -0.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   -0.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   -1.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    2.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    0.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -1.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889   -2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -3.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -1.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024257

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(C)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19-20,22-29,31-37H,1-2H3

> <INCHI_KEY>
QXHHBGFIPDPRAX-UHFFFAOYSA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.5187

> <EXACT_MASS>
578.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.972767953496685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-0.03121280533333365

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.489449672716981

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196517192384065

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826114733837

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
137.33900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
eq-4''-Hydroxymaysin

> <CAS>
170079-82-0

> <SYNONYMS>
ax-4''-Hydroxymaysin

$$$$