455261
  Mrv2104 08242113532D          

 24 27  0  0  1  0            999 V2000
   -5.3125    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834   -0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    0.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    3.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    3.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    2.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826    2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002025

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(C2)OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-10(2)12-8-11-9-13-17-19(3,4)6-5-7-20(17,18(23)24-13)14(11)16(22)15(12)21/h8,10,13,17,21-22H,5-7,9H2,1-4H3

> <INCHI_KEY>
VYFFPVYOQFBGNO-UHFFFAOYSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005294285775173655

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84332315552557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.497340412333333

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.90190808360847

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.274013825408502

> <JCHEM_PKA_STRONGEST_BASIC>
-6.050495915054732

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
91.50609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one

> <JCHEM_VEBER_RULE>
0

$$$$