Mrv2104 06072104352D          

 25 28  0  0  1  0            999 V2000
   17.2030  -16.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6258  -14.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1143  -14.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843  -15.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9693  -17.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2480  -15.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5331  -15.0505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9630  -15.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2480  -16.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5331  -14.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9630  -14.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5331  -16.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237  -15.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2480  -13.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237  -16.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2030  -15.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3755  -15.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880  -15.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1143  -15.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1143  -16.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3993  -16.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3993  -15.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843  -16.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843  -17.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9693  -16.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  6  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002040

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(CO)C1=C(O)C(O)=C2C(=C1)C1CC3C(C)(C)CCC[C@]23C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-10(9-21)11-7-12-13-8-14-19(2,3)5-4-6-20(14,18(24)25-13)15(12)17(23)16(11)22/h7,10,13-14,21-23H,4-6,8-9H2,1-3H3/t10?,13?,14?,20-/m1/s1

> <INCHI_KEY>
MWLHJCBZAWPKEY-FXYJVSRZSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007543085809735045

> <JCHEM_AVERAGE_POLARIZABILITY>
37.23309227775386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-3,4-dihydroxy-5-(1-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.2165692556666667

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.730422423300814

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.119295817105517

> <JCHEM_PKA_STRONGEST_BASIC>
-2.67237343164975

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
93.2808

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-3,4-dihydroxy-5-(1-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one

> <JCHEM_VEBER_RULE>
0

$$$$