Mrv0541 02241223402D          

 25 27  0  0  0  0            999 V2000
   -2.4992   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    2.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    0.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    1.2843    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
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB006923

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=CC2=C(C(O)=C1O)C1(CCCC(C)(C)C1CC2O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-10(2)11-8-12-13(21)9-14-19(3,4)6-5-7-20(14,18(24)25)15(12)17(23)16(11)22/h8,10,13-14,21-23H,5-7,9H2,1-4H3,(H,24,25)

> <INCHI_KEY>
XMKKZBYHMFTMOJ-UHFFFAOYSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.4333

> <EXACT_MASS>
348.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.93028700628983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,9-trihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.910823017666666

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.27550692752116

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.130596294655545

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0614762560128295

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
94.92129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,9-trihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB006923

> <GENERIC_NAME>
Carnosolic acid

$$$$