Verbascoside
  Mrv2104 06072104242D          

 44 47  0  0  1  0            999 V2000
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    0.2760   -3.1407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9905   -2.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -3.1406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4195   -2.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -1.9031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1339   -1.4906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8484   -1.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -0.6656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8484   -0.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -0.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -0.6656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9905   -0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    0.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -1.4906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9905   -1.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -0.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108   -1.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108   -3.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -3.9657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4194   -4.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -4.3781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9905   -5.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -3.9656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4384   -4.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970   -0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970   -1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259   -1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259   -0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404   -0.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404   -1.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  1  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  6  0  0  0
 12 37  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 38 42  2  0  0  0  0
 38 37  1  0  0  0  0
 37 39  2  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000646

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCCC3=CC=C(O)C(O)=C3)O[C@@H](CO)[C@@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
FBSKJMQYURKNSU-YHMBLVDVSA-N

> <FORMULA>
C29H36O15

> <MOLECULAR_WEIGHT>
624.592

> <EXACT_MASS>
624.205420459

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.019742272878776054

> <JCHEM_AVERAGE_POLARIZABILITY>
59.549275966241154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.8194253603333341

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643141763562685

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010190895814455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089947686

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
148.40310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$