Mrv2104 06072104272D          

 41 45  0  0  1  0            999 V2000
    5.8278   -6.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780   -4.7742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5090   -7.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   -4.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1721   -3.5661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2256   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256   -6.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   -3.5661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5443   -3.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5090   -5.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -3.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9647   -4.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780   -3.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8503   -2.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -3.5661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1144   -7.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -2.3611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1721   -1.9465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3977   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144   -5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780   -5.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   -6.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -3.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090   -8.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -3.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144   -4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   -4.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6587   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -4.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144   -3.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -3.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780   -2.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144   -8.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -1.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753   -4.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753   -5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6587   -4.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534   -4.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  6  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  7  3  1  0  0  0  0
  8  1  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 24  1  6  0  0  0
 13  2  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 20 23  1  0  0  0  0
 21  8  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  2  0  0  0  0
 24 27  1  0  0  0  0
 25  6  1  0  0  0  0
 26  3  2  0  0  0  0
 16 27  1  6  0  0  0
  4 28  1  1  0  0  0
  5 29  1  1  0  0  0
 30 25  1  0  0  0  0
 31 25  2  0  0  0  0
  9 32  1  6  0  0  0
 10 33  1  1  0  0  0
 14 34  1  1  0  0  0
 35 17  1  0  0  0  0
 18 36  1  6  0  0  0
 37 39  2  0  0  0  0
 38 30  2  0  0  0  0
 39 31  1  0  0  0  0
 40 37  1  0  0  0  0
 19 41  1  1  0  0  0
 21 20  2  0  0  0  0
 11  6  1  0  0  0  0
 38 37  1  0  0  0  0
 16 14  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001923

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18-,20-,21-,22+,23+,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
FKIYLTVJPDLUDL-WCDRIBADSA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.523

> <EXACT_MASS>
578.163555646

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.35359827900911145

> <JCHEM_AVERAGE_POLARIZABILITY>
56.43798016483737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.28530463866666605

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.741203795557219

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.297634775502368

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182351683661

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
135.92790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$