Pallidol 3-glucoside
  Mrv2104 06072104212D          

 47 53  0  0  1  0            999 V2000
    1.9617    1.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9143    1.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6369    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -0.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0137   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.5251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3385   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    1.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -3.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    4.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -0.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670    0.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -2.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -3.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -2.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
 15 22  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
  3 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
  9 37  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 38 37  1  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  1  0  0  0  0
 40 46  1  0  0  0  0
 39 47  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000330

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12[C@@H](C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O11/c35-13-24-31(41)32(42)33(43)34(45-24)44-19-11-21-28(23(40)12-19)26(15-3-7-17(37)8-4-15)29-20-9-18(38)10-22(39)27(20)25(30(21)29)14-1-5-16(36)6-2-14/h1-12,24-26,29-43H,13H2/t24?,25-,26-,29+,30+,31?,32?,33?,34?/m1/s1

> <INCHI_KEY>
LVYZAJNLNYSPIX-ARVGUIPYSA-N

> <FORMULA>
C34H32O11

> <MOLECULAR_WEIGHT>
616.619

> <EXACT_MASS>
616.19446185

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01549269166218788

> <JCHEM_AVERAGE_POLARIZABILITY>
63.294777720280194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[(1R,8R,9R,16R)-6,12,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.0460864586666654

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.611142175275182

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.142022780348515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953457011933

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
160.08640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[(1R,8R,9R,16R)-6,12,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$