Mrv0541 05061311192D          

 22 25  0  0  0  0            999 V2000
   -1.6166   -1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5240   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -2.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
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 10 19  1  0  0  0  0
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 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019316

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC2CCC3C(C)(CO)CC(O)CC3(C)C22CCC1C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-13-8-15-4-5-17-18(2,12-21)10-16(22)11-19(17,3)20(15)7-6-14(13)9-20/h8,14-17,21-22H,4-7,9-12H2,1-3H3

> <INCHI_KEY>
OXKYBEZXRLIPKC-UHFFFAOYSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.4669

> <EXACT_MASS>
304.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.39869848018277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadec-11-en-4-ol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.8907148113333334

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.473788016320071

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.857852834995601

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7022438213872473

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
90.16309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadec-11-en-4-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019316

> <GENERIC_NAME>
Oryzalexin S

$$$$