(-)-Phaseollidin
  Mrv2104 06072104322D          

 26 29  0  0  1  0            999 V2000
   10.1561  -12.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0191  -10.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7487  -13.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583  -10.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0193  -11.7845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7072  -11.3743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3161  -11.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717  -12.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041  -11.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173  -10.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3142  -10.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4742  -13.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1630  -11.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788  -11.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2837  -13.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6280  -12.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5989  -10.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298  -14.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735  -10.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634  -11.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5949  -14.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2506  -15.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4412  -15.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7156  -16.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3518  -12.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3919  -10.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001709

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12COC3=CC(O)=CC=C3[C@]1([H])OC1=C(CC=C(C)C)C(O)=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1

> <INCHI_KEY>
OFWYIUYVHYPQNX-JXFKEZNVSA-N

> <FORMULA>
C20H20O4

> <MOLECULAR_WEIGHT>
324.376

> <EXACT_MASS>
324.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011881231312165055

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56705073735168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10R)-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,11,13,15-hexaene-5,14-diol

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.0918963396666665

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.69219232679227

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.087967627298111

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592245665846581

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
92.8216

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R)-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,11,13,15-hexaene-5,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$