Mrv0541 02241212532D          

 31 34  0  0  0  0            999 V2000
   -3.6830   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -0.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5396   -0.9134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0433    0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    1.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215   -0.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -1.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8264   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521    2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    3.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  1  5  1  0  0  0  0
 24  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 12  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 31  2  0  0  0  0
 11 15  1  0  0  0  0
 31 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 13  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  1  0  0  0
  2 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008010

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12OC3=C(C=CC(O)=C3CC=C(C)C)[C@]1(O)COC1=C2C=C(CC=C(C)C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-14(2)5-7-16-11-18-22(12-21(16)27)29-13-25(28)19-9-10-20(26)17(8-6-15(3)4)23(19)30-24(18)25/h5-6,9-12,24,26-28H,7-8,13H2,1-4H3/t24-,25+/m0/s1

> <INCHI_KEY>
ZAAKSBRPXNODLV-LOSJGSFVSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.4868

> <EXACT_MASS>
408.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.11468148283794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10S)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
5.1652829570000005

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.50783472150392

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.906110510941799

> <JCHEM_PKA_STRONGEST_BASIC>
-4.098954821549101

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
118.1523

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10S)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008010

> <GENERIC_NAME>
2,10-Di-(gamma,gamma-dimethylallyl)-glycinol

$$$$