Mrv0541 02241212542D          

 31 34  0  0  0  0            999 V2000
   -4.2723    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    3.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    3.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    1.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013    3.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    4.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    5.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    5.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    2.6361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8434    2.2235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8434    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 30  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 29  1  0  0  0  0
 29  9  1  6  0  0  0
 30 10  1  6  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
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 25 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008012

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12COC3=C(CC=C(C)C)C(O)=CC=C3[C@]1([H])OC1=C2C=CC(O)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1

> <INCHI_KEY>
HOGHBEDTLGAJAS-CPJSRVTESA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.4874

> <EXACT_MASS>
392.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.683735859053606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10R)-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.820463339000002

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.598031412817402

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.985475419290314

> <JCHEM_PKA_STRONGEST_BASIC>
-4.597682998266057

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
117.0644

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R)-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008012

> <GENERIC_NAME>
4-(gamma,gamma-Dimethylallyl)-phaseollidin

$$$$