Mrv2104 06072104303D          

 30 32  0  0  0  0            999 V2000
    9.7739   -0.9373    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    0.4437   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.0150    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    0.4561   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.0170    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    1.5548   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    0.0082    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241   -1.0922    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    1.4554   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254   -0.0481    1.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903   -0.0910    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    0.5454   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    2.0222   -1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    0.4398   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448   -1.5757    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815   -1.0007    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181    0.7755    0.9205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2862    0.6222   -0.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7819   -0.5384   -1.2207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5111   -1.0756   -0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7416    0.1606   -0.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1281    0.3043    3.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    3.0501   -2.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   -2.5975    2.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654    1.8413   -1.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7332   -1.5280   -1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400   -1.7610   -1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994   -1.5062    1.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -0.1166    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    0.5451    1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 17 10  1  1  0  0  0
 10 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  6  0  0  0
 19 20  1  0  0  0  0
 19 26  1  1  0  0  0
 20 21  1  0  0  0  0
 20 27  1  6  0  0  0
 21 29  1  1  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001573

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/s2

> <INCHI_KEY>
GKAJCVFOJGXVIA-LNMCLTEINA-N

> <FORMULA>
C21H24O9

> <MOLECULAR_WEIGHT>
420.414

> <EXACT_MASS>
420.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.023606163625223515

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78469046698186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.9766515273333334

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.457822023280965

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.711220561940094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
106.06309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhaponticin

> <JCHEM_VEBER_RULE>
0

$$$$