cafestol (2-hydroxy, 3,4-epoxide)
  Mrv2104 06072104272D          

 25 30  0  0  1  0            999 V2000
    6.6892   -7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892   -7.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036   -8.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181   -7.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181   -7.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4036   -6.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326   -8.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470   -7.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470   -7.0948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8326   -6.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615   -5.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5471   -5.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326   -5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321   -9.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116   -9.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760   -8.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8609   -9.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   -6.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181   -6.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615   -6.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615   -7.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9760   -6.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0838   -5.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8807   -5.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905   -6.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
  5 19  1  6  0  0  0
  9 20  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000915

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@]12CC(O)C3=C(C4OC4O3)C1CC[C@@]13C[C@@H](CCC21)[C@@](O)(CO)C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-18-7-12(22)15-14(16-17(24-15)25-16)11(18)4-5-19-6-10(2-3-13(18)19)20(23,8-19)9-21/h10-13,16-17,21-23H,2-9H2,1H3/t10?,11?,12?,13?,16?,17?,18-,19+,20+/m1/s1

> <INCHI_KEY>
HTBXMMAMMYSHPY-UTHCWJHUSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.835730474899408e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57473296615247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,13S,17R,18R)-18-(hydroxymethyl)-13-methyl-7,9-dioxahexacyclo[15.2.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{6,8}]icos-5(10)-ene-11,18-diol

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.5121602073333325

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.077333524430209

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.469958411618176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.075750749555005

> <JCHEM_POLAR_SURFACE_AREA>
82.45

> <JCHEM_REFRACTIVITY>
90.62429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13S,17R,18R)-18-(hydroxymethyl)-13-methyl-7,9-dioxahexacyclo[15.2.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{6,8}]icos-5(10)-ene-11,18-diol

> <JCHEM_VEBER_RULE>
0

$$$$