Neohesperidin
  Mrv2104 06072104222D          

 43 47  0  0  1  0            999 V2000
    7.9921    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9921   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9921   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5632   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5632   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8474   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1329   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2960   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2960   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1329   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5619   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9908   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9908    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5619    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
 10  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  6  0  0  0
 18 41  1  0  0  0  0
 41 42  2  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
 10 43  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000395

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

> <INCHI_KEY>
ARGKVCXINMKCAZ-NXNSLOOGSA-N

> <FORMULA>
C28H34O15

> <MOLECULAR_WEIGHT>
610.565

> <EXACT_MASS>
610.189770395

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02561050547290776

> <JCHEM_AVERAGE_POLARIZABILITY>
60.12695591410424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.31455698766666607

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.820995801450406

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.609506981435558

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569339441

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
140.76700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$