Lupulone
  Mrv2104 06072104312D          

 30 30  0  0  0  0            999 V2000
    3.0790    0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001681

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3

> <INCHI_KEY>
LSDULPZJLTZEFD-UHFFFAOYSA-N

> <FORMULA>
C26H38O4

> <MOLECULAR_WEIGHT>
414.586

> <EXACT_MASS>
414.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0621020088888842

> <JCHEM_AVERAGE_POLARIZABILITY>
47.94385231224146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
6.119193200999999

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.117033149886863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.96432973444288

> <JCHEM_PKA_STRONGEST_BASIC>
-6.144215930711307

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
128.6061

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lupulone

> <JCHEM_VEBER_RULE>
0

$$$$