Mrv0541 02241211582D          

 28 31  0  0  0  0            999 V2000
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   -0.3532    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    1.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    2.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008621

> <DATABASE_NAME>
foodb

> <SMILES>
COC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C1C(OC)=C(C(C)C)C(O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O6/c1-10(2)11-14(23)15(24)13-12(16(11)26-5)17(27-6)18-19-21(3,4)8-7-9-22(13,19)20(25)28-18/h10,17-19,23-24H,7-9H2,1-6H3

> <INCHI_KEY>
DHNUPRDARUHAJK-UHFFFAOYSA-N

> <FORMULA>
C22H30O6

> <MOLECULAR_WEIGHT>
390.47

> <EXACT_MASS>
390.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.49914498626738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-6,8-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.063799503333332

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.872419694432118

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505291545311529

> <JCHEM_PKA_STRONGEST_BASIC>
-4.088985859188126

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
103.928

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-isopropyl-6,8-dimethoxy-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008621

> <GENERIC_NAME>
14-Methoxy-7-methylrosmanol

$$$$